 vasp.6.4.2 20Jul23 (build Aug 17 2023 11:51:49) complex                        
  
 executed on             LinuxIFC date 2024.08.06  22:18:41
 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-5
   ENCUT = 600
   NELM = 200
   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  0.722  0.363  0.570-  52 2.03
   2  0.328  0.437  0.773-  87 1.57 102 1.62  40 1.63  66 1.63   8 3.09
   3  0.664  0.102  0.437-  91 1.57 106 1.62  70 1.63  43 1.64   9 3.08
   4  0.335  0.899  0.561-  86 1.56  93 1.62  61 1.64  51 1.64   6 3.07
   5  0.671  0.563  0.224-  88 1.57 100 1.62  63 1.63  55 1.63   7 3.10
   6  0.114  0.674  0.555-  65 1.59 101 1.60  41 1.61  86 1.67   4 3.07
   7  0.442  0.340  0.230-  67 1.59 103 1.61  49 1.61  88 1.65   5 3.10
   8  0.557  0.659  0.768-  62 1.59  95 1.61  50 1.61  87 1.65   2 3.09
   9  0.884  0.330  0.447-  59 1.58  99 1.60  52 1.64  91 1.66   3 3.08
  10  0.227  0.998  0.895-  82 1.73  46 1.73  98 1.74  57 1.74
  11  0.001  0.228  0.892-  92 1.72  89 1.72  58 1.73  53 1.75
  12  0.771  0.767  0.897-  62 1.68  80 1.74  44 1.76  97 1.76
  13  0.999  0.772  0.109- 105 1.72  90 1.72  69 1.73  45 1.75
  14  0.230  0.232  0.100-  67 1.68  74 1.74  54 1.76 108 1.76
  15  0.772  0.002  0.104-  81 1.72  38 1.73 104 1.74  73 1.74
  16  0.109  0.443  0.559-  59 1.70  41 1.71  77 1.77  94 1.77
  17  0.554  0.659  0.561-  95 1.69  60 1.75  42 1.75  78 1.76
  18  0.887  0.327  0.228-  99 1.69  56 1.73  83 1.74  47 1.77
  19  0.438  0.108  0.233-  49 1.69  64 1.72  85 1.75  96 1.78
  20  0.561  0.892  0.766-  50 1.69  68 1.72  75 1.75 107 1.78
  21  0.112  0.675  0.770- 101 1.69  72 1.73  76 1.74  39 1.77
  22  0.890  0.560  0.441-  65 1.69  52 1.76  84 1.76 109 1.77
  23  0.445  0.342  0.438- 103 1.70  71 1.74  79 1.76  48 1.76
  24  0.003  0.227  0.110-  74 1.52  56 1.52  92 1.53  38 1.54
  25  0.341  0.902  0.775-  75 1.51  39 1.51  57 1.51  93 1.57
  26  0.111  0.443  0.778-  94 1.50  76 1.51  58 1.52  40 1.58
  27  0.442  0.105  0.443-  79 1.49  96 1.51  61 1.55  43 1.56
  28  0.776  0.771  0.110-  81 1.51  97 1.51  45 1.52  63 1.56
  29  0.674  0.571  0.436-  84 1.51  60 1.51  48 1.52 100 1.57
  30  0.226  0.997  0.104-  64 1.52  90 1.52  54 1.53  98 1.54
  31  0.325  0.432  0.560-  77 1.51  71 1.52  42 1.52 102 1.56
  32  0.557  0.895  0.556-  78 1.49 107 1.51  70 1.55  51 1.56
  33  0.658  0.097  0.224-  85 1.51  47 1.51  73 1.51 106 1.57
  34  0.997  0.772  0.890-  72 1.52  80 1.52 105 1.53  46 1.54
  35  0.888  0.555  0.220- 109 1.50  83 1.51  69 1.52  55 1.57
  36  0.775  0.002  0.894-  68 1.52  89 1.52  44 1.53 104 1.54
  37  0.224  0.229  0.887-  82 1.51 108 1.51  53 1.52  66 1.56
  38  0.907  0.106  0.131-  24 1.54  15 1.73
  39  0.249  0.783  0.797-  25 1.51  21 1.77
  40  0.227  0.458  0.809-  26 1.58   2 1.63
  41  0.158  0.585  0.545-   6 1.61  16 1.71
  42  0.415  0.554  0.542-  31 1.52  17 1.75
  43  0.561  0.123  0.465-  27 1.56   3 1.64
  44  0.808  0.911  0.894-  36 1.53  12 1.76
  45  0.891  0.798  0.143-  28 1.52  13 1.75
  46  0.092  0.893  0.870-  34 1.54  10 1.73
  47  0.752  0.215  0.203-  33 1.51  18 1.77
  48  0.585  0.449  0.453-  29 1.52  23 1.76
  49  0.482  0.247  0.230-   7 1.61  19 1.69
  50  0.517  0.752  0.768-   8 1.61  20 1.69
  51  0.439  0.878  0.532-  32 1.56   4 1.64
  52  0.835  0.416  0.466-   9 1.64  22 1.76   1 2.03
  53  0.107  0.201  0.857-  37 1.52  11 1.75
  54  0.193  0.089  0.104-  30 1.53  14 1.76
  55  0.773  0.543  0.189-  35 1.57   5 1.63
  56  0.983  0.313  0.160-  24 1.52  18 1.73
  57  0.322  0.990  0.820-  25 1.51  10 1.74
  58  0.020  0.348  0.835-  26 1.52  11 1.73
  59  0.985  0.351  0.511-   9 1.58  16 1.70
  60  0.639  0.653  0.475-  29 1.51  17 1.75
  61  0.361  0.018  0.513-  27 1.55   4 1.64
  62  0.651  0.684  0.842-   8 1.59  12 1.68
  63  0.685  0.676  0.172-  28 1.56   5 1.63
  64  0.323  0.024  0.168-  30 1.52  19 1.72
  65  0.015  0.651  0.487-   6 1.59  22 1.69
  66  0.312  0.323  0.823-  37 1.56   2 1.63
  67  0.349  0.317  0.156-   7 1.59  14 1.68
  68  0.678  0.975  0.831-  36 1.52  20 1.72
  69  0.981  0.654  0.168-  35 1.52  13 1.73
  70  0.641  0.984  0.487-  32 1.55   3 1.63
  71  0.359  0.350  0.521-  31 1.52  23 1.74
  72  0.019  0.686  0.843-  34 1.52  21 1.73
  73  0.676  0.008  0.178-  33 1.51  15 1.74
  74  0.113  0.237  0.141-  24 1.52  14 1.74
  75  0.455  0.920  0.801-  25 1.51  20 1.75
  76  0.113  0.552  0.800-  26 1.51  21 1.74
  77  0.213  0.409  0.525-  31 1.51  16 1.77
  78  0.558  0.788  0.539-  32 1.49  17 1.76
  79  0.442  0.213  0.458-  27 1.49  23 1.76
  80  0.887  0.761  0.857-  34 1.52  12 1.74
  81  0.759  0.871  0.124-  28 1.51  15 1.72
  82  0.241  0.129  0.875-  37 1.51  10 1.73
  83  0.886  0.448  0.190-  35 1.51  18 1.74
  84  0.787  0.596  0.472-  29 1.51  22 1.76
  85  0.545  0.081  0.199-  33 1.51  19 1.75
  86  0.222  0.800  0.526-   4 1.56   6 1.67
  87  0.446  0.539  0.799-   2 1.57   8 1.65
  88  0.554  0.461  0.200-   5 1.57   7 1.65
  89  0.874  0.114  0.862-  36 1.52  11 1.72
  90  0.126  0.887  0.138-  30 1.52  13 1.72
  91  0.779  0.201  0.470-   3 1.57   9 1.66
  92  0.007  0.250  0.008-  24 1.53  11 1.72
  93  0.343  0.924  0.669-  25 1.57   4 1.62
  94  0.096  0.413  0.678-  26 1.50  16 1.77
  95  0.595  0.646  0.667-   8 1.61  17 1.69
  96  0.408  0.057  0.348-  27 1.51  19 1.78
  97  0.755  0.729  0.013-  28 1.51  12 1.76
  98  0.260  0.983  0.007-  30 1.54  10 1.74
  99  0.914  0.332  0.341-   9 1.60  18 1.69
 100  0.688  0.595  0.331-  29 1.57   5 1.62
 101  0.084  0.685  0.659-   6 1.60  21 1.69
 102  0.313  0.409  0.665-  31 1.56   2 1.62
 103  0.404  0.353  0.331-   7 1.61  23 1.70
 104  0.741  0.016  0.992-  36 1.54  15 1.74
 105  0.990  0.749  0.993-  34 1.53  13 1.72
 106  0.658  0.074  0.330-  33 1.57   3 1.62
 107  0.590  0.942  0.651-  32 1.51  20 1.78
 108  0.247  0.273  0.984-  37 1.51  14 1.76
 109  0.899  0.573  0.321-  35 1.50  22 1.77
 
  LATTYP: Found a triclinic cell.
 ALAT       =    13.6403844084
 B/A-ratio  =     1.7341749658
 C/A-ratio  =     1.0739878542
 COS(alpha) =     0.0004935878
 COS(beta)  =     0.0061540008
 COS(gamma) =     0.8640576092
  
  Lattice vectors:
  
 A1 = (  -6.8121292256,  11.8175029956,   0.0400646154)
 A2 = ( -20.5238385214,  11.7610460400,   0.0058559084)
 A3 = (   0.0403426840,   0.0776500940,  14.6493458385)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 triclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 triclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 triclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 trial point group operations.


The overall configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :    2379.3102

  direct lattice vectors                    reciprocal lattice vectors
    13.711709296  0.056456956  0.034208707     0.072758726  0.041942767 -0.000422691
    -6.812129226 11.817502996  0.040064615    -0.000346487  0.084422028 -0.000446532
     0.040342684  0.077650094 14.649345838    -0.000168956 -0.000328830  0.068264642

  length of vectors
    13.711868196 13.640384408 14.649607181     0.083983371  0.084423920  0.068265643

  position of ions in fractional coordinates (direct lattice)
     0.721603798  0.363407248  0.570327768
     0.328322899  0.437183010  0.772887723
     0.664305295  0.101661743  0.437216202
     0.335431250  0.898648677  0.561357067
     0.671149928  0.563201577  0.223781869
     0.114351618  0.673687948  0.554894511
     0.442272420  0.340483796  0.229833424
     0.556678235  0.659027468  0.768305015
     0.884118544  0.329623149  0.446563250
     0.226966080  0.997526097  0.895186806
     0.000715221  0.228090355  0.891597531
     0.770794812  0.767479136  0.896756344
     0.999068869  0.772130785  0.108531202
     0.229601309  0.232403765  0.099949857
     0.772459750  0.002034311  0.103862612
     0.109358092  0.443246080  0.559097124
     0.554149870  0.658877464  0.560929117
     0.887337638  0.327019083  0.227624884
     0.438181568  0.107518361  0.233215290
     0.561484583  0.892197505  0.765914391
     0.111813477  0.674794630  0.769683495
     0.889595070  0.559912047  0.441313984
     0.445264649  0.341758757  0.437537355
     0.002747814  0.226504951  0.109977068
     0.341478031  0.901768050  0.774905355
     0.110821750  0.443057916  0.777511774
     0.441947943  0.105134305  0.442542803
     0.775561756  0.770904454  0.110243424
     0.673703131  0.571207611  0.436156357
     0.225807771  0.997302656  0.104212694
     0.325297635  0.431969698  0.559962570
     0.557381279  0.895413702  0.556115100
     0.658326724  0.096920491  0.224401372
     0.996619584  0.772150893  0.890375447
     0.887916837  0.554568587  0.219804312
     0.774883957  0.002394190  0.894447958
     0.224344282  0.229190004  0.887402255
     0.907250510  0.106332766  0.131176334
     0.249185641  0.782999135  0.796807605
     0.227438315  0.458388739  0.808884041
     0.158229050  0.584815223  0.544594607
     0.414711809  0.554145886  0.541918418
     0.560697464  0.123191070  0.464735389
     0.808411902  0.911109856  0.894363303
     0.891336916  0.798026378  0.143418064
     0.091567317  0.892872416  0.869918932
     0.751563527  0.215349122  0.202855442
     0.585008158  0.448715235  0.453235897
     0.482188531  0.247407043  0.230354281
     0.516620816  0.752001186  0.767537814
     0.439273255  0.877550288  0.531648239
     0.835323836  0.415797224  0.466447083
     0.107391978  0.200864738  0.856612188
     0.193358083  0.089358413  0.103855396
     0.772953548  0.542969811  0.188698036
     0.983131443  0.312566494  0.159917140
     0.321902632  0.990045321  0.820341719
     0.020215682  0.348342669  0.835018145
     0.984904096  0.351459128  0.510865570
     0.639437971  0.652503116  0.474956143
     0.360623640  0.017735284  0.513243276
     0.650953288  0.683896697  0.841504721
     0.685073993  0.675612008  0.172061799
     0.322544632  0.024032153  0.167951426
     0.015160679  0.650811368  0.486951048
     0.312460526  0.322979363  0.823242771
     0.348616784  0.316844647  0.156312828
     0.677863084  0.974607432  0.830781924
     0.981259743  0.654196499  0.168378352
     0.640597362  0.984174166  0.486878475
     0.358951487  0.349998473  0.521342790
     0.018714438  0.686242832  0.843339464
     0.676223253  0.008165426  0.178023167
     0.112786086  0.237073844  0.141350848
     0.455411106  0.919680940  0.801074599
     0.112806509  0.551694603  0.799635246
     0.213003619  0.409017937  0.524562302
     0.557770784  0.787707099  0.539041873
     0.441670762  0.213025649  0.458311167
     0.886942299  0.760613362  0.856678173
     0.758552490  0.870983203  0.123531213
     0.241189586  0.128814077  0.875344850
     0.885943543  0.447905654  0.190252288
     0.786554979  0.595674351  0.471847626
     0.544882433  0.080614010  0.199014223
     0.221695584  0.800072906  0.525979878
     0.446057726  0.538508368  0.798835201
     0.553670809  0.460657444  0.199633738
     0.874134805  0.113610698  0.861637785
     0.125869831  0.886849538  0.137571921
     0.779342481  0.200954399  0.470106770
     0.007005017  0.250123581  0.007604635
     0.342935323  0.923751352  0.669455719
     0.096278297  0.413266824  0.677989594
     0.594864122  0.646341906  0.667181776
     0.408139963  0.056877430  0.348084015
     0.755370220  0.728805437  0.013262415
     0.259804080  0.983364264  0.007204671
     0.913539000  0.332045539  0.340651928
     0.687544310  0.595355335  0.330930621
     0.083951641  0.684619054  0.658818689
     0.313015494  0.408537705  0.665243228
     0.404173730  0.353333674  0.330843894
     0.740560601  0.015733638  0.991612638
     0.990101405  0.748993813  0.993059357
     0.657562936  0.073973192  0.329517579
     0.589656970  0.942178081  0.650897035
     0.246705375  0.273267383  0.983988711
     0.898704006  0.573462462  0.321206990

  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)
     0.072758726  0.041942767 -0.000422691     1.000000000  0.000000000  0.000000000
    -0.000346487  0.084422028 -0.000446532    -0.000000000  1.000000000 -0.000000000
    -0.000168956 -0.000328830  0.068264642    -0.000000000  0.000000000  1.000000000

  Length of vectors
     0.083983371  0.084423920  0.068265643

  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 =   2775   max aug-charges    IRDMAX=  10040
   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  10.18, 10.24, 10.21 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  20.37, 20.48, 20.43 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.  27.39 27.24 29.26*2*pi/ulx,y,z
   ENINI  =  600.0     initial cutoff
   ENAUG  = 1153.8 eV  augmentation charge cutoff
   NELM   =    200;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      T    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    4 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00050  -0.00050  -0.00050  -0.00050
   ROPT   =   -0.00050
 Ionic relaxation
   EDIFFG = -.3E-01   stopping-criterion for IOM
   NSW    =     15    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     15    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.430E-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.               =      21.83       147.31
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.124456  2.124914 17.203235  1.264402
  Thomas-Fermi vector in A             =   2.261128
 
 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 :     2379.31
      direct lattice vectors                 reciprocal lattice vectors
    13.711709296  0.056456956  0.034208707     0.072758726  0.041942767 -0.000422691
    -6.812129226 11.817502996  0.040064615    -0.000346487  0.084422028 -0.000446532
     0.040342684  0.077650094 14.649345838    -0.000168956 -0.000328830  0.068264642

  length of vectors
    13.711868196 13.640384408 14.649607181     0.083983371  0.084423920  0.068265643


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      600.00
  volume of cell :     2379.72
      direct lattice vectors                 reciprocal lattice vectors
    13.712769018  0.055707044  0.034583083     0.072755406  0.041944741 -0.000424746
    -6.813245923 11.818345711  0.039989351    -0.000341817  0.084418666 -0.000446831
     0.040727109  0.077708650 14.650147832    -0.000170813 -0.000329446  0.068260919

  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) 
   0.72160380  0.36340725  0.57032777
   0.32832290  0.43718301  0.77288772
   0.66430529  0.10166174  0.43721620
   0.33543125  0.89864868  0.56135707
   0.67114993  0.56320158  0.22378187
   0.11435162  0.67368795  0.55489451
   0.44227242  0.34048380  0.22983342
   0.55667823  0.65902747  0.76830502
   0.88411854  0.32962315  0.44656325
   0.22696608  0.99752610  0.89518681
   0.00071522  0.22809036  0.89159753
   0.77079481  0.76747914  0.89675634
   0.99906887  0.77213079  0.10853120
   0.22960131  0.23240376  0.09994986
   0.77245975  0.00203431  0.10386261
   0.10935809  0.44324608  0.55909712
   0.55414987  0.65887746  0.56092912
   0.88733764  0.32701908  0.22762488
   0.43818157  0.10751836  0.23321529
   0.56148458  0.89219751  0.76591439
   0.11181348  0.67479463  0.76968350
   0.88959507  0.55991205  0.44131398
   0.44526465  0.34175876  0.43753736
   0.00274781  0.22650495  0.10997707
   0.34147803  0.90176805  0.77490535
   0.11082175  0.44305792  0.77751177
   0.44194794  0.10513430  0.44254280
   0.77556176  0.77090445  0.11024342
   0.67370313  0.57120761  0.43615636
   0.22580777  0.99730266  0.10421269
   0.32529764  0.43196970  0.55996257
   0.55738128  0.89541370  0.55611510
   0.65832672  0.09692049  0.22440137
   0.99661958  0.77215089  0.89037545
   0.88791684  0.55456859  0.21980431
   0.77488396  0.00239419  0.89444796
   0.22434428  0.22919000  0.88740226
   0.90725051  0.10633277  0.13117633
   0.24918564  0.78299913  0.79680761
   0.22743831  0.45838874  0.80888404
   0.15822905  0.58481522  0.54459461
   0.41471181  0.55414589  0.54191842
   0.56069746  0.12319107  0.46473539
   0.80841190  0.91110986  0.89436330
   0.89133692  0.79802638  0.14341806
   0.09156732  0.89287242  0.86991893
   0.75156353  0.21534912  0.20285544
   0.58500816  0.44871524  0.45323590
   0.48218853  0.24740704  0.23035428
   0.51662082  0.75200119  0.76753781
   0.43927326  0.87755029  0.53164824
   0.83532384  0.41579722  0.46644708
   0.10739198  0.20086474  0.85661219
   0.19335808  0.08935841  0.10385540
   0.77295355  0.54296981  0.18869804
   0.98313144  0.31256649  0.15991714
   0.32190263  0.99004532  0.82034172
   0.02021568  0.34834267  0.83501814
   0.98490410  0.35145913  0.51086557
   0.63943797  0.65250312  0.47495614
   0.36062364  0.01773528  0.51324328
   0.65095329  0.68389670  0.84150472
   0.68507399  0.67561201  0.17206180
   0.32254463  0.02403215  0.16795143
   0.01516068  0.65081137  0.48695105
   0.31246053  0.32297936  0.82324277
   0.34861678  0.31684465  0.15631283
   0.67786308  0.97460743  0.83078192
   0.98125974  0.65419650  0.16837835
   0.64059736  0.98417417  0.48687847
   0.35895149  0.34999847  0.52134279
   0.01871444  0.68624283  0.84333946
   0.67622325  0.00816543  0.17802317
   0.11278609  0.23707384  0.14135085
   0.45541111  0.91968094  0.80107460
   0.11280651  0.55169460  0.79963525
   0.21300362  0.40901794  0.52456230
   0.55777078  0.78770710  0.53904187
   0.44167076  0.21302565  0.45831117
   0.88694230  0.76061336  0.85667817
   0.75855249  0.87098320  0.12353121
   0.24118959  0.12881408  0.87534485
   0.88594354  0.44790565  0.19025229
   0.78655498  0.59567435  0.47184763
   0.54488243  0.08061401  0.19901422
   0.22169558  0.80007291  0.52597988
   0.44605773  0.53850837  0.79883520
   0.55367081  0.46065744  0.19963374
   0.87413481  0.11361070  0.86163778
   0.12586983  0.88684954  0.13757192
   0.77934248  0.20095440  0.47010677
   0.00700502  0.25012358  0.00760463
   0.34293532  0.92375135  0.66945572
   0.09627830  0.41326682  0.67798959
   0.59486412  0.64634191  0.66718178
   0.40813996  0.05687743  0.34808401
   0.75537022  0.72880544  0.01326241
   0.25980408  0.98336426  0.00720467
   0.91353900  0.33204554  0.34065193
   0.68754431  0.59535533  0.33093062
   0.08395164  0.68461905  0.65881869
   0.31301549  0.40853770  0.66524323
   0.40417373  0.35333367  0.33084389
   0.74056060  0.01573364  0.99161264
   0.99010140  0.74899381  0.99305936
   0.65756294  0.07397319  0.32951758
   0.58965697  0.94217808  0.65089704
   0.24670537  0.27326738  0.98398871
   0.89870401  0.57346246  0.32120699
 
 position of ions in cartesian coordinates  (Angst):
   7.44185293  4.37959180  8.39417362
   1.55490135  5.24496244 11.35104662
   8.43386663  1.27284248  6.43172941
  -1.49972848 10.68231029  8.27099249
   5.37503875  6.71090409  3.32378161
  -2.99890727  8.01085289  8.15974447
   3.75416333  4.06648421  3.39568024
   3.17462534  7.87914639 11.30061280
   9.89535654  3.97991287  6.58531027
  -3.64706952 11.87059279 13.16163083
  -1.50800463  2.76473147 13.07048340
   5.37692489  9.18283693 13.19401046
   8.44346565  9.18948971  1.65502310
   1.56909417  2.76715589  1.48136555
  10.58207563  0.07571615  1.54802568
  -1.49740773  5.28764985  8.21190661
   3.13261288  7.86112822  8.26259905
   9.94840248  3.93232047  3.37801222
   5.28519784  1.31344614  3.43574874
   1.65204771 10.63471973 11.27509801
  -3.03258323  8.04046620 11.30622009
   8.40147956  6.70125420  6.51782574
   3.79488604  4.09784824  6.43856040
  -1.50086700  2.68541780  1.62026093
  -1.42945123 10.73609692 11.39966704
  -1.46724526  5.30246878 11.41158089
   5.36152661  1.30173949  6.50229320
   5.38722409  9.16251196  1.67241099
   5.36407713  6.82215047  6.43533704
  -3.69333984 11.80646767  1.57432893
   1.54034360  5.16664966  8.23152005
   1.56541139 10.65620455  8.20166413
   8.37560270  1.19995010  3.31373689
   8.44128648  9.25029933 13.10844684
   8.40593217  6.62081284  3.27258244
  10.64475846  0.14149490 13.12968117
   1.55067184  2.79002623 13.01671947
  11.72089471  1.31799424  1.95694354
  -1.88498486  9.32903507 11.71260505
   0.02859728  5.49266069 11.87576760
  -1.79227573  6.96227660  8.00679795
   1.93335683  6.61411404  7.97513872
   6.86767581  1.52355286  6.83218578
   4.91419194 10.88213132 13.16599533
   6.79127974  9.49213771  2.16344492
  -4.79172299 10.62424135 12.78264828
   8.84641828  2.60307163  3.00603742
   4.98304038  5.37091523  6.67759938
   4.93555332  2.96884340  3.40094684
   1.99198972  8.97554249 11.29172845
   0.06664934 10.43653572  7.83848460
   8.64007091  4.99706444  6.87837874
   0.13876907  2.44629869 12.56052950
   2.04673858  1.07497410  1.53160825
   6.90734642  6.47483840  2.81249841
  11.35762069  3.76167766  2.38883600
  -2.29738657 11.78173680 12.06814721
  -2.06207685  4.18252109 12.24711735
  11.13114334  4.24864274  7.53161978
   4.34201303  7.78393863  7.00581343
   4.84465709  0.26979987  7.53172527
   4.30083813  8.18404503 12.37716201
   4.79812057  8.03608473  2.57109644
   4.26570371  0.31525137  2.47237520
  -4.20588741  7.72963301  7.16010744
   2.11740257  3.89837504 12.08359698
   2.62805140  3.77613212  2.31450066
   2.68902575 11.62020663 12.23264781
   9.00507008  7.79944261  2.52641047
   2.09900519 11.70445349  7.19379572
   2.55863598  4.19685563  7.66363265
  -4.38414534  8.17621867 12.38250572
   9.22373467  0.14849597  2.63138281
  -0.06278516  2.81896433  2.08405399
   0.01179679 10.95624691 11.78764453
  -2.17918544  6.58811309 11.74009567
   0.15552291  4.88632854  7.70816829
   2.30377469  9.38207770  7.94725062
   4.62339235  2.57795453  6.73760257
   7.01465915  9.10514588 12.61058967
   4.47278467 10.34526439  1.87049617
   2.46493711  1.60384818 12.83664111
   9.10428441  5.35791719  2.83532371
   6.74623816  7.12042894  6.96303154
   6.93014524  0.99887218  2.93729768
  -2.38915519  9.50822261  7.74489967
   2.48005244  6.45103694 11.73924732
   4.46176889  5.49058088  2.96190009
  11.24671236  1.45885200 12.65688468
  -4.30989310 10.49813577  2.05517578
   9.33615557  2.45528236  6.92146811
  -1.60751661  2.95682215  0.12166366
  -1.56347649 10.98777875  9.85582946
  -1.46773507  4.94186347  9.95195497
   3.78055522  7.72353836  9.82002154
   5.22288276  0.72222030  5.11544383
   5.39323509  8.65633616  0.24932525
  -3.13615577 11.63613732  0.15382938
  10.27798689  4.00197644  5.03488216
   5.38512086  7.10012690  4.89528980
  -3.48601445  8.14638471  9.68156369
   1.53580352  4.89722365  9.77245388
   3.14830517  4.22403023  4.87462906
  10.08717642  0.30474092 14.55244046
   8.51380268  8.98424589 14.61154820
   8.52569050  0.93688949  4.85267507
   1.69322504 11.21802475  9.59313518
   1.56091640  3.31967317 14.43417876
   8.42922602  6.85257421  4.75919133
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   79421

 maximum and minimum number of plane-waves per node :      1989     1982

 maximum number of plane-waves:     79421
 maximum index in each direction: 
   IXMAX=   27   IYMAX=   27   IZMAX=   29
   IXMIN=  -27   IYMIN=  -27   IZMIN=  -29


 real space projection operators:
  total allocation   :      45262.84 KBytes
  max/ min on nodes  :       1546.34        987.29


 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    56474. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       6973. kBytes
   fftplans  :       1698. kBytes
   grid      :       6936. kBytes
   one-center:        484. kBytes
   wavefun   :      10383. kBytes
 
     INWAV:  cpu time      3.0027: real time      3.0109
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 55   NGY = 55   NGZ = 59
  (NGX  =168   NGY  =168   NGZ  =180)
  gives a total of 178475 points

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


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


 Maximum index for non-local projection operator          402
 Maximum index for augmentation-charges          497 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0035: real time      0.0035


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




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


    POTLOK:  cpu time      0.6318: real time      0.6342
    SETDIJ:  cpu time      1.8055: real time      1.8102
    TRIAL :  cpu time      2.0762: real time      2.0867
    CORREC:  cpu time      2.6216: real time      2.6288
    CHARGE:  cpu time      0.1638: real time      0.1642
    --------------------------------------------
      LOOP:  cpu time      7.3072: real time      7.3327

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1009019E+04  ( 0.3583888E-07)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3574028 magnetization      -0.0454105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05954376
  Ewald energy   TEWEN  =     -3502.73453542
  -Hartree energ DENC   =    -65940.91213006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48984729
  PAW double counting   =     84555.35615976   -91989.51457569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.03971678
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01856553 eV

  energy without entropy =    -1009.01856553  energy(sigma->0) =    -1009.01856553


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




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


    POTLOK:  cpu time      0.5150: real time      0.5163
    SETDIJ:  cpu time      1.8149: real time      1.8193
    TRIAL :  cpu time      2.1260: real time      2.1322
    CORREC:  cpu time      2.7088: real time      2.7157
    EDDIAG:  cpu time      0.4953: real time      0.4970
    CHARGE:  cpu time      0.1510: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time      7.8121: real time      7.8335

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8792267E-07  ( 0.3170997E-07)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3574039 magnetization      -0.0454105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05954376
  Ewald energy   TEWEN  =     -3502.73453542
  -Hartree energ DENC   =    -65940.91205629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48984473
  PAW double counting   =     84555.35597200   -91989.51443576
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.03974024
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01856562 eV

  energy without entropy =    -1009.01856562  energy(sigma->0) =    -1009.01856562


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


  average scaling for gradient   0.8370


 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 -85.7354       2 -53.8091       3 -54.3151       4 -54.2220       5 -53.8626
       6 -51.8374       7 -51.9721       8 -51.9448       9 -52.2080      10-105.9926
      11-105.8870      12-105.3788      13-105.9167      14-105.4168      15-106.0211
      16-104.8965      17-105.6407      18-105.5127      19-105.6932      20-105.6471
      21-105.3567      22-105.2380      23-105.6635      24 -84.9522      25 -85.4705
      26 -85.1975      27 -86.0755      28 -85.4225      29 -85.3141      30 -85.0333
      31 -85.2328      32 -86.0715      33 -85.5783      34 -84.8824      35 -85.3349
      36 -85.0019      37 -85.4132      38-125.3522      39-125.4722      40-126.1998
      41-123.6100      42-125.3998      43-126.8866      44-125.2139      45-125.5775
      46-125.2885      47-125.6273      48-125.4721      49-124.0033      50-123.9590
      51-126.8509      52-124.5703      53-125.5577      54-125.2569      55-126.3232
      56-125.1564      57-125.5446      58-125.3409      59-123.7454      60-125.4147
      61-126.7539      62-123.8185      63-126.2706      64-125.3496      65-123.6728
      66-126.2358      67-123.8369      68-125.3111      69-125.4492      70-126.7920
      71-125.3532      72-125.0388      73-125.6440      74-125.0973      75-125.4813
      76-125.3129      77-125.0796      78-125.9438      79-125.9380      80-125.0332
      81-125.6655      82-125.6428      83-125.3829      84-125.2243      85-125.5906
      86-125.1507      87-125.0366      88-125.0989      89-125.2429      90-125.2894
      91-125.3903      92-125.3369      93-126.5841      94-125.1777      95-123.8240
      96-125.9242      97-125.4297      98-125.3228      99-124.0099     100-126.3287
     101-123.7284     102-126.2705     103-123.8250     104-125.3189     105-125.3010
     106-126.6755     107-125.9172     108-125.4423     109-125.3975
 
 
 
 E-fermi :   1.8033     XC(G=0):  -6.5023     alpha+bet : -5.9105

 Fermi energy:         1.8032612348

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2651      1.00000
      2    -140.1680      1.00000
      3    -139.8078      1.00000
      4    -139.7534      1.00000
      5    -138.1477      1.00000
      6    -137.9071      1.00000
      7    -137.8786      1.00000
      8    -137.7722      1.00000
      9    -112.9909      1.00000
     10    -106.8451      1.00000
     11    -106.8173      1.00000
     12    -106.7407      1.00000
     13    -106.7107      1.00000
     14    -106.5151      1.00000
     15    -106.4875      1.00000
     16    -106.4709      1.00000
     17    -106.4652      1.00000
     18    -106.3380      1.00000
     19    -106.2388      1.00000
     20    -106.2025      1.00000
     21    -106.1798      1.00000
     22    -106.0614      1.00000
     23    -105.7215      1.00000
     24     -94.5147      1.00000
     25     -94.4931      1.00000
     26     -94.4384      1.00000
     27     -94.4203      1.00000
     28     -94.4016      1.00000
     29     -94.3374      1.00000
     30     -94.0497      1.00000
     31     -94.0373      1.00000
     32     -93.9963      1.00000
     33     -93.9875      1.00000
     34     -93.9859      1.00000
     35     -93.9336      1.00000
     36     -92.4007      1.00000
     37     -92.3574      1.00000
     38     -92.3271      1.00000
     39     -92.1560      1.00000
     40     -92.1258      1.00000
     41     -92.1130      1.00000
     42     -92.0977      1.00000
     43     -92.0849      1.00000
     44     -92.0738      1.00000
     45     -92.0310      1.00000
     46     -91.9694      1.00000
     47     -91.9639      1.00000
     48     -68.9274      1.00000
     49     -68.8787      1.00000
     50     -68.8594      1.00000
     51     -66.5852      1.00000
     52     -66.5739      1.00000
     53     -66.5636      1.00000
     54     -66.5567      1.00000
     55     -66.5450      1.00000
     56     -66.5370      1.00000
     57     -66.4826      1.00000
     58     -66.4718      1.00000
     59     -66.4545      1.00000
     60     -66.4516      1.00000
     61     -66.4443      1.00000
     62     -66.4232      1.00000
     63     -66.2712      1.00000
     64     -66.2474      1.00000
     65     -66.2383      1.00000
     66     -66.2296      1.00000
     67     -66.2280      1.00000
     68     -66.2183      1.00000
     69     -66.2144      1.00000
     70     -66.2057      1.00000
     71     -66.2015      1.00000
     72     -66.1806      1.00000
     73     -66.1690      1.00000
     74     -66.1565      1.00000
     75     -66.0928      1.00000
     76     -66.0724      1.00000
     77     -66.0328      1.00000
     78     -65.9935      1.00000
     79     -65.9775      1.00000
     80     -65.9609      1.00000
     81     -65.9396      1.00000
     82     -65.9354      1.00000
     83     -65.9337      1.00000
     84     -65.9142      1.00000
     85     -65.8931      1.00000
     86     -65.8762      1.00000
     87     -65.8265      1.00000
     88     -65.7926      1.00000
     89     -65.7517      1.00000
     90     -65.4884      1.00000
     91     -65.4490      1.00000
     92     -65.4102      1.00000
     93     -25.6719      1.00000
     94     -25.3493      1.00000
     95     -25.0004      1.00000
     96     -24.9779      1.00000
     97     -24.9273      1.00000
     98     -24.8553      1.00000
     99     -24.7077      1.00000
    100     -24.6391      1.00000
    101     -24.6009      1.00000
    102     -24.4970      1.00000
    103     -24.3097      1.00000
    104     -24.2897      1.00000
    105     -24.2153      1.00000
    106     -24.1622      1.00000
    107     -23.9330      1.00000
    108     -23.3468      1.00000
    109     -23.3154      1.00000
    110     -23.1772      1.00000
    111     -23.1105      1.00000
    112     -22.9303      1.00000
    113     -22.9137      1.00000
    114     -22.8252      1.00000
    115     -22.6558      1.00000
    116     -22.6484      1.00000
    117     -22.6006      1.00000
    118     -22.5490      1.00000
    119     -22.5337      1.00000
    120     -22.4450      1.00000
    121     -22.3898      1.00000
    122     -22.3356      1.00000
    123     -22.3082      1.00000
    124     -22.2740      1.00000
    125     -22.2623      1.00000
    126     -22.2243      1.00000
    127     -22.1784      1.00000
    128     -22.1687      1.00000
    129     -22.1310      1.00000
    130     -22.1064      1.00000
    131     -22.1009      1.00000
    132     -22.0321      1.00000
    133     -22.0224      1.00000
    134     -22.0028      1.00000
    135     -21.9811      1.00000
    136     -21.9530      1.00000
    137     -21.9352      1.00000
    138     -21.9172      1.00000
    139     -21.9109      1.00000
    140     -21.8980      1.00000
    141     -21.8918      1.00000
    142     -21.8704      1.00000
    143     -21.8511      1.00000
    144     -21.8212      1.00000
    145     -21.7942      1.00000
    146     -21.7712      1.00000
    147     -21.7557      1.00000
    148     -21.7521      1.00000
    149     -21.7354      1.00000
    150     -21.7096      1.00000
    151     -21.6724      1.00000
    152     -21.6335      1.00000
    153     -21.0257      1.00000
    154     -20.7754      1.00000
    155     -20.7473      1.00000
    156     -20.5791      1.00000
    157     -20.3283      1.00000
    158     -20.0686      1.00000
    159     -20.0484      1.00000
    160     -20.0370      1.00000
    161     -20.0189      1.00000
    162     -20.0075      1.00000
    163     -19.8664      1.00000
    164     -19.7345      1.00000
    165     -14.1154      1.00000
    166     -13.3037      1.00000
    167     -13.2614      1.00000
    168     -13.1752      1.00000
    169     -13.0264      1.00000
    170     -12.5989      1.00000
    171     -12.1873      1.00000
    172     -12.1804      1.00000
    173     -12.0939      1.00000
    174     -12.0457      1.00000
    175     -11.8311      1.00000
    176     -11.7803      1.00000
    177     -11.7563      1.00000
    178     -11.5188      1.00000
    179     -11.3884      1.00000
    180     -10.8252      1.00000
    181     -10.8186      1.00000
    182     -10.7617      1.00000
    183     -10.7082      1.00000
    184     -10.4513      1.00000
    185     -10.2986      1.00000
    186     -10.2482      1.00000
    187     -10.1798      1.00000
    188     -10.1584      1.00000
    189     -10.0987      1.00000
    190     -10.0203      1.00000
    191      -9.9290      1.00000
    192      -9.8919      1.00000
    193      -9.8093      1.00000
    194      -9.7709      1.00000
    195      -9.6877      1.00000
    196      -9.6535      1.00000
    197      -9.5445      1.00000
    198      -9.5015      1.00000
    199      -9.4119      1.00000
    200      -9.3653      1.00000
    201      -9.3252      1.00000
    202      -9.2762      1.00000
    203      -9.1327      1.00000
    204      -9.1222      1.00000
    205      -9.0759      1.00000
    206      -9.0546      1.00000
    207      -8.9791      1.00000
    208      -8.9248      1.00000
    209      -8.8963      1.00000
    210      -8.8776      1.00000
    211      -8.8580      1.00000
    212      -8.8084      1.00000
    213      -8.7914      1.00000
    214      -8.7723      1.00000
    215      -8.7259      1.00000
    216      -8.6554      1.00000
    217      -8.6121      1.00000
    218      -8.5789      1.00000
    219      -8.5183      1.00000
    220      -8.4828      1.00000
    221      -8.4237      1.00000
    222      -8.3989      1.00000
    223      -8.2893      1.00000
    224      -8.2192      1.00000
    225      -7.9731      1.00000
    226      -7.7793      1.00000
    227      -7.6328      1.00000
    228      -7.6026      1.00000
    229      -7.4540      1.00000
    230      -7.4299      1.00000
    231      -7.3795      1.00000
    232      -7.2468      1.00000
    233      -7.1710      1.00000
    234      -7.1265      1.00000
    235      -7.0628      1.00000
    236      -7.0388      1.00000
    237      -6.9928      1.00000
    238      -6.9515      1.00000
    239      -6.8538      1.00000
    240      -6.8266      1.00000
    241      -6.7804      1.00000
    242      -6.7335      1.00000
    243      -6.6776      1.00000
    244      -6.6345      1.00000
    245      -6.6104      1.00000
    246      -6.5790      1.00000
    247      -6.5683      1.00000
    248      -6.5613      1.00000
    249      -6.5348      1.00000
    250      -6.5018      1.00000
    251      -6.4844      1.00000
    252      -6.4714      1.00000
    253      -6.4544      1.00000
    254      -6.4365      1.00000
    255      -6.3866      1.00000
    256      -6.3774      1.00000
    257      -6.3490      1.00000
    258      -6.3086      1.00000
    259      -6.3030      1.00000
    260      -6.2723      1.00000
    261      -6.2511      1.00000
    262      -6.2172      1.00000
    263      -6.2114      1.00000
    264      -6.1124      1.00000
    265      -6.0905      1.00000
    266      -6.0518      1.00000
    267      -5.9658      1.00000
    268      -5.8967      1.00000
    269      -5.8634      1.00000
    270      -5.8496      1.00000
    271      -5.8321      1.00000
    272      -5.8162      1.00000
    273      -5.8099      1.00000
    274      -5.7795      1.00000
    275      -5.7355      1.00000
    276      -5.6900      1.00000
    277      -5.6755      1.00000
    278      -5.5673      1.00000
    279      -5.5547      1.00000
    280      -5.5111      1.00000
    281      -5.4994      1.00000
    282      -5.4667      1.00000
    283      -5.4186      1.00000
    284      -5.4115      1.00000
    285      -5.3678      1.00000
    286      -5.3574      1.00000
    287      -5.3526      1.00000
    288      -5.3445      1.00000
    289      -5.3257      1.00000
    290      -5.3100      1.00000
    291      -5.2818      1.00000
    292      -5.2449      1.00000
    293      -5.2184      1.00000
    294      -5.2047      1.00000
    295      -5.1756      1.00000
    296      -5.1511      1.00000
    297      -5.1455      1.00000
    298      -5.1220      1.00000
    299      -5.1113      1.00000
    300      -5.0982      1.00000
    301      -5.0857      1.00000
    302      -5.0702      1.00000
    303      -5.0605      1.00000
    304      -5.0542      1.00000
    305      -5.0282      1.00000
    306      -4.9798      1.00000
    307      -4.9764      1.00000
    308      -4.9599      1.00000
    309      -4.9250      1.00000
    310      -4.8916      1.00000
    311      -4.8639      1.00000
    312      -4.7373      1.00000
    313      -4.7273      1.00000
    314      -4.6951      1.00000
    315      -4.6822      1.00000
    316      -4.6581      1.00000
    317      -4.6526      1.00000
    318      -4.6122      1.00000
    319      -4.5816      1.00000
    320      -4.5115      1.00000
    321      -4.4828      1.00000
    322      -4.3899      1.00000
    323      -4.3703      1.00000
    324      -4.3381      1.00000
    325      -4.3294      1.00000
    326      -4.2996      1.00000
    327      -4.2826      1.00000
    328      -4.2410      1.00000
    329      -4.2354      1.00000
    330      -4.1965      1.00000
    331      -4.1885      1.00000
    332      -4.1461      1.00000
    333      -4.1231      1.00000
    334      -4.1032      1.00000
    335      -4.0814      1.00000
    336      -4.0639      1.00000
    337      -4.0456      1.00000
    338      -4.0371      1.00000
    339      -4.0151      1.00000
    340      -3.9854      1.00000
    341      -3.9714      1.00000
    342      -3.9635      1.00000
    343      -3.9394      1.00000
    344      -3.9241      1.00000
    345      -3.8999      1.00000
    346      -3.8805      1.00000
    347      -3.8727      1.00000
    348      -3.8363      1.00000
    349      -3.8276      1.00000
    350      -3.7945      1.00000
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    360      -3.5168      1.00000
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    362      -3.4482      1.00000
    363      -3.4067      1.00000
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    365      -3.3671      1.00000
    366      -3.3295      1.00000
    367      -3.2999      1.00000
    368      -3.2843      1.00000
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    370      -3.0638      1.00000
    371      -2.8955      1.00000
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    377      -2.6365      1.00000
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    381       0.5136      1.00000
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    383       0.5417      1.00000
    384       0.5890      1.00000
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    389       4.1392      0.00000
    390       4.5244      0.00000
    391       4.5898      0.00000
    392       4.6909      0.00000
    393       4.7695      0.00000
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    417       6.4673      0.00000
    418       6.5247      0.00000
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    478       8.1875      0.00000
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    519      10.0143      0.00000
    520      10.1381      0.00000
 Fermi energy:         1.8032612348

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2650      1.00000
      2    -140.1680      1.00000
      3    -139.8075      1.00000
      4    -139.7544      1.00000
      5    -138.1478      1.00000
      6    -137.9069      1.00000
      7    -137.8792      1.00000
      8    -137.7722      1.00000
      9    -113.1147      1.00000
     10    -106.8451      1.00000
     11    -106.8173      1.00000
     12    -106.7407      1.00000
     13    -106.7107      1.00000
     14    -106.5151      1.00000
     15    -106.4875      1.00000
     16    -106.4710      1.00000
     17    -106.4652      1.00000
     18    -106.3381      1.00000
     19    -106.2388      1.00000
     20    -106.2025      1.00000
     21    -106.1798      1.00000
     22    -106.0617      1.00000
     23    -105.7215      1.00000
     24     -94.5147      1.00000
     25     -94.4932      1.00000
     26     -94.4385      1.00000
     27     -94.4204      1.00000
     28     -94.4017      1.00000
     29     -94.3375      1.00000
     30     -94.0498      1.00000
     31     -94.0375      1.00000
     32     -93.9961      1.00000
     33     -93.9875      1.00000
     34     -93.9857      1.00000
     35     -93.9333      1.00000
     36     -92.4015      1.00000
     37     -92.3576      1.00000
     38     -92.3275      1.00000
     39     -92.1560      1.00000
     40     -92.1256      1.00000
     41     -92.1130      1.00000
     42     -92.0978      1.00000
     43     -92.0846      1.00000
     44     -92.0739      1.00000
     45     -92.0310      1.00000
     46     -91.9694      1.00000
     47     -91.9639      1.00000
     48     -69.0815      1.00000
     49     -69.0096      1.00000
     50     -68.9784      1.00000
     51     -66.5852      1.00000
     52     -66.5739      1.00000
     53     -66.5636      1.00000
     54     -66.5567      1.00000
     55     -66.5450      1.00000
     56     -66.5370      1.00000
     57     -66.4826      1.00000
     58     -66.4718      1.00000
     59     -66.4545      1.00000
     60     -66.4516      1.00000
     61     -66.4443      1.00000
     62     -66.4232      1.00000
     63     -66.2713      1.00000
     64     -66.2474      1.00000
     65     -66.2383      1.00000
     66     -66.2296      1.00000
     67     -66.2280      1.00000
     68     -66.2183      1.00000
     69     -66.2144      1.00000
     70     -66.2057      1.00000
     71     -66.2015      1.00000
     72     -66.1806      1.00000
     73     -66.1691      1.00000
     74     -66.1565      1.00000
     75     -66.0929      1.00000
     76     -66.0725      1.00000
     77     -66.0329      1.00000
     78     -65.9935      1.00000
     79     -65.9775      1.00000
     80     -65.9610      1.00000
     81     -65.9396      1.00000
     82     -65.9354      1.00000
     83     -65.9337      1.00000
     84     -65.9142      1.00000
     85     -65.8931      1.00000
     86     -65.8762      1.00000
     87     -65.8269      1.00000
     88     -65.7933      1.00000
     89     -65.7520      1.00000
     90     -65.4884      1.00000
     91     -65.4491      1.00000
     92     -65.4102      1.00000
     93     -25.6735      1.00000
     94     -25.3509      1.00000
     95     -25.0008      1.00000
     96     -24.9784      1.00000
     97     -24.9273      1.00000
     98     -24.8555      1.00000
     99     -24.7087      1.00000
    100     -24.6394      1.00000
    101     -24.6023      1.00000
    102     -24.4972      1.00000
    103     -24.3097      1.00000
    104     -24.2897      1.00000
    105     -24.2153      1.00000
    106     -24.1622      1.00000
    107     -23.9347      1.00000
    108     -23.3487      1.00000
    109     -23.3170      1.00000
    110     -23.1781      1.00000
    111     -23.1106      1.00000
    112     -22.9314      1.00000
    113     -22.9156      1.00000
    114     -22.8255      1.00000
    115     -22.6562      1.00000
    116     -22.6510      1.00000
    117     -22.6012      1.00000
    118     -22.5497      1.00000
    119     -22.5346      1.00000
    120     -22.4452      1.00000
    121     -22.3900      1.00000
    122     -22.3370      1.00000
    123     -22.3113      1.00000
    124     -22.2758      1.00000
    125     -22.2660      1.00000
    126     -22.2243      1.00000
    127     -22.1787      1.00000
    128     -22.1689      1.00000
    129     -22.1312      1.00000
    130     -22.1080      1.00000
    131     -22.1042      1.00000
    132     -22.0322      1.00000
    133     -22.0227      1.00000
    134     -22.0032      1.00000
    135     -21.9815      1.00000
    136     -21.9531      1.00000
    137     -21.9360      1.00000
    138     -21.9182      1.00000
    139     -21.9132      1.00000
    140     -21.8988      1.00000
    141     -21.8919      1.00000
    142     -21.8707      1.00000
    143     -21.8512      1.00000
    144     -21.8212      1.00000
    145     -21.7942      1.00000
    146     -21.7714      1.00000
    147     -21.7557      1.00000
    148     -21.7522      1.00000
    149     -21.7354      1.00000
    150     -21.7096      1.00000
    151     -21.6724      1.00000
    152     -21.6335      1.00000
    153     -21.0768      1.00000
    154     -20.7757      1.00000
    155     -20.7474      1.00000
    156     -20.5806      1.00000
    157     -20.3602      1.00000
    158     -20.0687      1.00000
    159     -20.0524      1.00000
    160     -20.0370      1.00000
    161     -20.0193      1.00000
    162     -20.0079      1.00000
    163     -19.8683      1.00000
    164     -19.7358      1.00000
    165     -14.1169      1.00000
    166     -13.3045      1.00000
    167     -13.2620      1.00000
    168     -13.1757      1.00000
    169     -13.0284      1.00000
    170     -12.5997      1.00000
    171     -12.1882      1.00000
    172     -12.1809      1.00000
    173     -12.0942      1.00000
    174     -12.0463      1.00000
    175     -11.8319      1.00000
    176     -11.7806      1.00000
    177     -11.7566      1.00000
    178     -11.5191      1.00000
    179     -11.3886      1.00000
    180     -10.8269      1.00000
    181     -10.8199      1.00000
    182     -10.7623      1.00000
    183     -10.7089      1.00000
    184     -10.4527      1.00000
    185     -10.2997      1.00000
    186     -10.2498      1.00000
    187     -10.1803      1.00000
    188     -10.1593      1.00000
    189     -10.1001      1.00000
    190     -10.0214      1.00000
    191      -9.9295      1.00000
    192      -9.8930      1.00000
    193      -9.8107      1.00000
    194      -9.7721      1.00000
    195      -9.6890      1.00000
    196      -9.6542      1.00000
    197      -9.5456      1.00000
    198      -9.5019      1.00000
    199      -9.4132      1.00000
    200      -9.3657      1.00000
    201      -9.3271      1.00000
    202      -9.2769      1.00000
    203      -9.1336      1.00000
    204      -9.1226      1.00000
    205      -9.0765      1.00000
    206      -9.0553      1.00000
    207      -8.9794      1.00000
    208      -8.9254      1.00000
    209      -8.8965      1.00000
    210      -8.8778      1.00000
    211      -8.8581      1.00000
    212      -8.8086      1.00000
    213      -8.7928      1.00000
    214      -8.7726      1.00000
    215      -8.7262      1.00000
    216      -8.6566      1.00000
    217      -8.6130      1.00000
    218      -8.5801      1.00000
    219      -8.5187      1.00000
    220      -8.4830      1.00000
    221      -8.4240      1.00000
    222      -8.3991      1.00000
    223      -8.2897      1.00000
    224      -8.2193      1.00000
    225      -7.9752      1.00000
    226      -7.7988      1.00000
    227      -7.6357      1.00000
    228      -7.6041      1.00000
    229      -7.4563      1.00000
    230      -7.4305      1.00000
    231      -7.3806      1.00000
    232      -7.2601      1.00000
    233      -7.1731      1.00000
    234      -7.1269      1.00000
    235      -7.0650      1.00000
    236      -7.0395      1.00000
    237      -6.9934      1.00000
    238      -6.9552      1.00000
    239      -6.8586      1.00000
    240      -6.8277      1.00000
    241      -6.7818      1.00000
    242      -6.7348      1.00000
    243      -6.6792      1.00000
    244      -6.6367      1.00000
    245      -6.6124      1.00000
    246      -6.5803      1.00000
    247      -6.5698      1.00000
    248      -6.5632      1.00000
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    250      -6.5030      1.00000
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    252      -6.4731      1.00000
    253      -6.4559      1.00000
    254      -6.4407      1.00000
    255      -6.3882      1.00000
    256      -6.3777      1.00000
    257      -6.3508      1.00000
    258      -6.3121      1.00000
    259      -6.3050      1.00000
    260      -6.2744      1.00000
    261      -6.2617      1.00000
    262      -6.2182      1.00000
    263      -6.2131      1.00000
    264      -6.1332      1.00000
    265      -6.0989      1.00000
    266      -6.0522      1.00000
    267      -5.9677      1.00000
    268      -5.8970      1.00000
    269      -5.8639      1.00000
    270      -5.8502      1.00000
    271      -5.8325      1.00000
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    273      -5.8103      1.00000
    274      -5.7799      1.00000
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    276      -5.6901      1.00000
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    278      -5.5698      1.00000
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    280      -5.5125      1.00000
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    294      -5.2079      1.00000
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    296      -5.1526      1.00000
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    299      -5.1125      1.00000
    300      -5.0996      1.00000
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    314      -4.7050      1.00000
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    422       6.6727      0.00000
    423       6.6987      0.00000
    424       6.7221      0.00000
    425       6.7401      0.00000
    426       6.7542      0.00000
    427       6.7747      0.00000
    428       6.8233      0.00000
    429       6.8471      0.00000
    430       6.8587      0.00000
    431       6.8665      0.00000
    432       6.8957      0.00000
    433       6.9068      0.00000
    434       6.9378      0.00000
    435       6.9580      0.00000
    436       6.9855      0.00000
    437       6.9951      0.00000
    438       7.0683      0.00000
    439       7.0790      0.00000
    440       7.1051      0.00000
    441       7.1177      0.00000
    442       7.1234      0.00000
    443       7.1620      0.00000
    444       7.2067      0.00000
    445       7.2240      0.00000
    446       7.2853      0.00000
    447       7.3003      0.00000
    448       7.3201      0.00000
    449       7.3819      0.00000
    450       7.3882      0.00000
    451       7.4249      0.00000
    452       7.4698      0.00000
    453       7.4845      0.00000
    454       7.5203      0.00000
    455       7.5323      0.00000
    456       7.5814      0.00000
    457       7.6185      0.00000
    458       7.6296      0.00000
    459       7.6841      0.00000
    460       7.6935      0.00000
    461       7.7102      0.00000
    462       7.7263      0.00000
    463       7.7374      0.00000
    464       7.7467      0.00000
    465       7.7725      0.00000
    466       7.8121      0.00000
    467       7.8405      0.00000
    468       7.8740      0.00000
    469       7.9002      0.00000
    470       7.9260      0.00000
    471       7.9373      0.00000
    472       7.9860      0.00000
    473       8.0502      0.00000
    474       8.0605      0.00000
    475       8.0951      0.00000
    476       8.1199      0.00000
    477       8.1324      0.00000
    478       8.1620      0.00000
    479       8.2386      0.00000
    480       8.2551      0.00000
    481       8.2719      0.00000
    482       8.2875      0.00000
    483       8.3343      0.00000
    484       8.3671      0.00000
    485       8.3786      0.00000
    486       8.4532      0.00000
    487       8.4889      0.00000
    488       8.5501      0.00000
    489       8.5800      0.00000
    490       8.6083      0.00000
    491       8.6651      0.00000
    492       8.7037      0.00000
    493       8.7228      0.00000
    494       8.8070      0.00000
    495       8.8407      0.00000
    496       8.8692      0.00000
    497       8.9064      0.00000
    498       8.9407      0.00000
    499       8.9732      0.00000
    500       8.9757      0.00000
    501       9.0416      0.00000
    502       9.1104      0.00000
    503       9.1595      0.00000
    504       9.1803      0.00000
    505       9.2241      0.00000
    506       9.2566      0.00000
    507       9.2894      0.00000
    508       9.3715      0.00000
    509       9.4192      0.00000
    510       9.4575      0.00000
    511       9.5114      0.00000
    512       9.5790      0.00000
    513       9.6178      0.00000
    514       9.6907      0.00000
    515       9.7016      0.00000
    516       9.7757      0.00000
    517       9.8087      0.00000
    518       9.8875      0.00000
    519       9.9655      0.00000
    520      10.0689      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
-79.929  15.853 -16.198   0.009  -0.010   0.027   0.009  -0.010
 15.853   3.755  -6.503  -0.001   0.002  -0.005  -0.001   0.003
-16.198  -6.503  15.853   0.015  -0.036   0.029   0.008  -0.021
  0.009  -0.001   0.015 -72.576   0.002  -0.001 -63.295  -0.004
 -0.010   0.002  -0.036   0.002 -72.569   0.008  -0.004 -63.279
  0.027  -0.005   0.029  -0.001   0.008 -72.570   0.003  -0.003
  0.009  -0.001   0.008 -63.295  -0.004   0.003 -55.251  -0.007
 -0.010   0.003  -0.021  -0.004 -63.279  -0.003  -0.007 -55.229
  0.025  -0.005   0.017   0.003  -0.003 -63.285   0.005  -0.010
  0.009  -0.000  -0.017   8.995   0.050  -0.035   5.380   0.055
 -0.019  -0.003   0.046   0.050   8.893   0.098   0.055   5.266
  0.025   0.001  -0.031  -0.035   0.098   8.939  -0.040   0.108
  0.002   0.019  -0.020   0.008  -0.007   0.006   0.005  -0.006
 -0.002  -0.026   0.030   0.012   0.007  -0.007   0.013   0.005
  0.006   0.023  -0.027   0.004   0.011   0.003   0.004   0.012
  0.001  -0.051   0.059  -0.007   0.022   0.000  -0.006   0.018
  0.005   0.015  -0.018   0.006  -0.006   0.009   0.007  -0.005
  0.028  -0.009  -0.047  -0.009   0.004  -0.003  -0.009   0.003
 -0.039   0.013   0.059  -0.003  -0.006   0.004  -0.001  -0.005
  0.030  -0.011  -0.052  -0.002  -0.003   0.001  -0.001  -0.001
 -0.079   0.026   0.117   0.004  -0.018   0.003   0.003  -0.015
  0.019  -0.007  -0.034  -0.001   0.003  -0.011   0.000   0.002
 -0.055  -0.026   0.013   0.025  -0.005   0.011   0.024  -0.004
  0.076   0.034  -0.017  -0.028   0.017  -0.005  -0.028   0.016
 -0.064  -0.030   0.016  -0.004  -0.033  -0.009  -0.004  -0.034
  0.150   0.066  -0.033  -0.005   0.036  -0.034  -0.004   0.033
 -0.042  -0.020   0.010  -0.011  -0.003   0.027  -0.012  -0.002
  0.003   0.001  -0.003   0.009  -0.007   0.013   0.007  -0.005
 -0.002  -0.002  -0.002  -0.023   0.024  -0.021  -0.016   0.017
  0.001   0.001   0.002   0.015  -0.024   0.007   0.011  -0.017
  0.001   0.000  -0.001   0.007   0.010   0.014   0.005   0.007
  0.003   0.003   0.004   0.007  -0.044   0.024   0.005  -0.031
 -0.002  -0.002  -0.001   0.005   0.018  -0.027   0.004   0.013
  0.000   0.000   0.001  -0.008  -0.002   0.009  -0.006  -0.001
 -0.006  -0.002  -0.003  -0.013   0.020  -0.019  -0.016   0.019
  0.005  -0.002   0.004   0.026  -0.054   0.042   0.035  -0.055
 -0.003   0.002  -0.003  -0.022   0.044  -0.025  -0.027   0.049
 -0.001   0.000  -0.002  -0.005  -0.004  -0.010  -0.009  -0.010
 -0.006   0.003  -0.006  -0.025   0.079  -0.056  -0.023   0.088
  0.005  -0.001   0.004   0.007  -0.043   0.039   0.001  -0.043
 -0.000   0.001  -0.000   0.004   0.005  -0.012   0.009   0.005
 pseudopotential strength for first ion, spin component:           2
-79.961  15.890 -16.199   0.003   0.010   0.013   0.002   0.009
 15.890   3.733  -6.566   0.002  -0.009   0.003   0.003  -0.009
-16.199  -6.566  15.479  -0.003   0.011  -0.004  -0.000   0.004
  0.003   0.002  -0.003 -72.680  -0.013  -0.002 -63.376  -0.012
  0.010  -0.009   0.011  -0.013 -72.655  -0.008  -0.012 -63.353
  0.013   0.003  -0.004  -0.002  -0.008 -72.657  -0.001  -0.008
  0.002   0.003  -0.000 -63.376  -0.012  -0.001 -55.316  -0.011
  0.009  -0.009   0.004  -0.012 -63.353  -0.008  -0.011 -55.296
  0.011   0.004  -0.001  -0.001  -0.008 -63.356  -0.000  -0.007
 -0.012  -0.007   0.022   8.918  -0.002  -0.007   5.300   0.002
  0.037   0.015  -0.045  -0.002   8.923   0.002   0.002   5.295
 -0.014  -0.012   0.031  -0.007   0.002   8.925  -0.009   0.010
 -0.000   0.004   0.010   0.006   0.000   0.000   0.006  -0.001
 -0.017  -0.000  -0.020   0.016  -0.002   0.000   0.013   0.000
  0.010   0.001   0.017  -0.000   0.017  -0.005   0.000   0.013
 -0.012  -0.003  -0.037   0.000   0.004   0.016  -0.001   0.007
  0.013  -0.001   0.013   0.002  -0.000   0.006   0.002  -0.001
  0.014   0.001  -0.032  -0.002  -0.007   0.007   0.000  -0.005
 -0.001  -0.005   0.043  -0.017   0.010  -0.007  -0.017   0.009
  0.004   0.004  -0.034   0.003  -0.021   0.009   0.001  -0.021
 -0.018  -0.008   0.080  -0.007   0.014  -0.028  -0.005   0.011
 -0.003   0.004  -0.024   0.002  -0.005   0.000  -0.000  -0.004
 -0.021  -0.014   0.005  -0.008   0.011  -0.016  -0.008   0.011
  0.011   0.018  -0.009   0.021  -0.019   0.011   0.020  -0.019
 -0.012  -0.015   0.006  -0.002   0.029  -0.007  -0.003   0.027
  0.034   0.034  -0.014   0.011  -0.031   0.039   0.011  -0.032
 -0.003  -0.010   0.005  -0.002   0.009  -0.010  -0.002   0.009
  0.004   0.001  -0.011   0.003   0.002   0.003   0.002   0.001
 -0.006  -0.000   0.017  -0.005  -0.001  -0.001  -0.003  -0.002
  0.004   0.000  -0.011   0.003  -0.002  -0.003   0.002  -0.000
  0.001   0.000  -0.003   0.004   0.004   0.005   0.002   0.003
  0.007   0.000  -0.022  -0.003  -0.002  -0.001  -0.002   0.001
 -0.005  -0.000   0.014   0.005  -0.001  -0.004   0.003  -0.001
  0.000   0.000  -0.001  -0.004   0.000   0.003  -0.002   0.000
 -0.005  -0.006  -0.000  -0.008  -0.011  -0.000  -0.008  -0.009
  0.005   0.007   0.002   0.009   0.021  -0.006   0.011   0.016
 -0.003  -0.005  -0.001  -0.008  -0.004   0.017  -0.009  -0.001
 -0.001  -0.002   0.000  -0.011  -0.016  -0.014  -0.011  -0.015
 -0.006  -0.009  -0.002   0.017  -0.015   0.019   0.015  -0.008
  0.005   0.006   0.001  -0.021   0.012   0.002  -0.019   0.009
 -0.000  -0.001   0.000   0.009  -0.003  -0.008   0.009  -0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.000  -0.000   0.001  -0.000   0.000  -0.001  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001
  0.005   1.100  -0.001   0.039  -0.084   0.029  -0.042   0.090  -0.031   0.002  -0.004   0.002  -0.098   0.130  -0.113   0.247
  0.005  -0.001   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  -0.000
  0.000   0.039  -0.001   2.114  -0.205   0.166  -0.139   0.219  -0.177   0.005  -0.005   0.004   0.008   0.002   0.014  -0.038
 -0.000  -0.084   0.002  -0.205   2.527  -0.382   0.219  -0.580   0.407  -0.005   0.016  -0.010  -0.027   0.044  -0.013   0.080
  0.001   0.029  -0.002   0.166  -0.382   2.338  -0.177   0.407  -0.378   0.004  -0.010   0.011   0.050  -0.036   0.028  -0.064
 -0.000  -0.042   0.001  -0.139   0.219  -0.177   0.170  -0.234   0.189  -0.004   0.006  -0.005  -0.009  -0.003  -0.015   0.041
  0.000   0.090  -0.002   0.219  -0.580   0.407  -0.234   0.640  -0.435   0.006  -0.017   0.011   0.029  -0.048   0.014  -0.087
 -0.001  -0.031   0.002  -0.177   0.407  -0.378   0.189  -0.435   0.425  -0.005   0.011  -0.011  -0.054   0.039  -0.030   0.069
 -0.000   0.002  -0.000   0.005  -0.005   0.004  -0.004   0.006  -0.005   0.000  -0.000   0.000  -0.000   0.001   0.001  -0.001
  0.000  -0.004   0.000  -0.005   0.016  -0.010   0.006  -0.017   0.011  -0.000   0.000  -0.000  -0.001   0.001   0.000   0.003
 -0.000   0.002  -0.000   0.004  -0.010   0.011  -0.005   0.011  -0.011   0.000  -0.000   0.000   0.001  -0.001   0.001  -0.002
 -0.000  -0.098   0.000   0.008  -0.027   0.050  -0.009   0.029  -0.054  -0.000  -0.001   0.001   1.994   0.012  -0.013   0.025
  0.000   0.130  -0.000   0.002   0.044  -0.036  -0.003  -0.048   0.039   0.001   0.001  -0.001   0.012   1.983   0.017  -0.040
 -0.000  -0.113   0.000   0.014  -0.013   0.028  -0.015   0.014  -0.030   0.001   0.000   0.001  -0.013   0.017   1.991   0.033
  0.001   0.247  -0.000  -0.038   0.080  -0.064   0.041  -0.087   0.069  -0.001   0.003  -0.002   0.025  -0.040   0.033   1.930
 -0.000  -0.076   0.000   0.035  -0.027   0.012  -0.039   0.030  -0.013   0.002  -0.001   0.000  -0.006   0.011  -0.012   0.023
 -0.000   0.010   0.000  -0.011   0.015  -0.016   0.012  -0.016   0.017  -0.000   0.000  -0.000  -0.010   0.001   0.002  -0.000
  0.000  -0.011  -0.000   0.014  -0.023   0.017  -0.016   0.025  -0.018   0.000  -0.001   0.000   0.001  -0.010  -0.001   0.002
 -0.000   0.008   0.000  -0.005   0.024  -0.010   0.006  -0.027   0.011  -0.000   0.001  -0.000   0.002  -0.001  -0.013  -0.002
  0.001  -0.021  -0.000   0.017  -0.045   0.039  -0.019   0.049  -0.043   0.000  -0.001   0.001  -0.001   0.002  -0.002  -0.008
 -0.000   0.005   0.000  -0.004   0.012  -0.014   0.004  -0.013   0.015  -0.000   0.000  -0.000  -0.000  -0.001   0.002  -0.001
 -0.000   0.001   0.000  -0.002   0.002  -0.002   0.002  -0.002   0.002  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.001  -0.000   0.002  -0.003   0.002  -0.002   0.003  -0.003   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.001   0.000  -0.001   0.004  -0.001   0.001  -0.004   0.002  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.003  -0.000   0.002  -0.007   0.006  -0.003   0.007  -0.006   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.001   0.000  -0.000   0.002  -0.002   0.001  -0.002   0.002  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.001   0.000   0.000  -0.005   0.006  -0.009   0.004  -0.006   0.006  -0.000   0.000  -0.000   0.003   0.001   0.002   0.000
  0.001  -0.003  -0.000   0.013  -0.017   0.015  -0.009   0.015  -0.013   0.000  -0.000   0.000  -0.005   0.002  -0.001   0.001
 -0.001   0.002   0.000  -0.007   0.014  -0.006   0.005  -0.011   0.007  -0.000   0.000  -0.000  -0.002  -0.007   0.001  -0.000
 -0.000   0.001   0.000  -0.004  -0.002  -0.008   0.003  -0.001   0.006  -0.000   0.000  -0.000  -0.002  -0.001  -0.005  -0.002
 -0.001   0.003   0.000  -0.007   0.027  -0.017   0.007  -0.022   0.015  -0.000   0.001  -0.000   0.001  -0.000   0.001  -0.006
  0.001  -0.002  -0.000   0.001  -0.013   0.015  -0.003   0.011  -0.011   0.000  -0.000   0.000  -0.000  -0.001  -0.001   0.002
 -0.000   0.000   0.000   0.003   0.001  -0.003  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.002  -0.001   0.000   0.001
 -0.000   0.000   0.000  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.002  -0.002   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   0.002  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.003  -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  -0.000  -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   0.001  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001
 -0.000  -0.611   0.001  -0.153   0.363  -0.254   0.167  -0.396   0.278  -0.005   0.011  -0.008  -0.069   0.107  -0.098   0.208
  0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.001  -0.001   0.001  -0.002
 -0.000  -0.153   0.000  -0.042   0.077  -0.058   0.043  -0.087   0.065  -0.001   0.002  -0.002  -0.045   0.070  -0.002   0.031
  0.001   0.363  -0.001   0.077  -0.190   0.130  -0.087   0.211  -0.147   0.002  -0.006   0.004   0.022  -0.057   0.088  -0.105
 -0.001  -0.254   0.000  -0.058   0.130  -0.105   0.065  -0.147   0.116  -0.002   0.004  -0.003  -0.042   0.028  -0.005   0.111
  0.000   0.167  -0.000   0.043  -0.087   0.065  -0.044   0.098  -0.073   0.001  -0.003   0.002   0.049  -0.076   0.002  -0.034
 -0.001  -0.396   0.001  -0.087   0.211  -0.147   0.098  -0.234   0.167  -0.003   0.007  -0.005  -0.024   0.062  -0.096   0.114
  0.001   0.278  -0.001   0.065  -0.147   0.116  -0.073   0.167  -0.127   0.002  -0.005   0.004   0.046  -0.031   0.006  -0.121
 -0.000  -0.005   0.000  -0.001   0.002  -0.002   0.001  -0.003   0.002  -0.000   0.000  -0.000  -0.002   0.003  -0.000   0.001
  0.000   0.011  -0.000   0.002  -0.006   0.004  -0.003   0.007  -0.005   0.000  -0.000   0.000   0.001  -0.002   0.003  -0.004
 -0.000  -0.008   0.000  -0.002   0.004  -0.003   0.002  -0.005   0.004  -0.000   0.000  -0.000  -0.002   0.001  -0.000   0.004
 -0.000  -0.069   0.001  -0.045   0.022  -0.042   0.049  -0.024   0.046  -0.002   0.001  -0.002  -0.002   0.010  -0.011   0.020
  0.000   0.107  -0.001   0.070  -0.057   0.028  -0.076   0.062  -0.031   0.003  -0.002   0.001   0.010  -0.011   0.016  -0.032
 -0.000  -0.098   0.001  -0.002   0.088  -0.005   0.002  -0.096   0.006  -0.000   0.003  -0.000  -0.011   0.016  -0.009   0.030
  0.001   0.208  -0.002   0.031  -0.105   0.111  -0.034   0.114  -0.121   0.001  -0.004   0.004   0.020  -0.032   0.030  -0.056
 -0.000  -0.064   0.000   0.009   0.023  -0.053  -0.010  -0.025   0.057   0.000   0.001  -0.002  -0.006   0.010  -0.009   0.017
 -0.000   0.005  -0.000   0.001  -0.002   0.002  -0.001   0.002  -0.002   0.000  -0.000   0.000  -0.004   0.002   0.003  -0.001
  0.000  -0.007   0.000  -0.002   0.004  -0.003   0.002  -0.004   0.003  -0.000   0.000  -0.000   0.002  -0.005  -0.001   0.004
 -0.000   0.007  -0.000   0.001  -0.004   0.002  -0.001   0.004  -0.002   0.000  -0.000   0.000   0.003  -0.001  -0.007  -0.003
  0.001  -0.014   0.000  -0.003   0.008  -0.006   0.003  -0.008   0.006  -0.000   0.000  -0.000  -0.001   0.004  -0.003   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   0.001  -0.003   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  -0.001  -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  -0.001   0.000  -0.000   0.000
  0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001
 -0.001  -0.002   0.000  -0.000   0.001  -0.000   0.000  -0.001   0.001  -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   0.003  -0.000  -0.001  -0.002  -0.000  -0.001   0.002  -0.001   0.000  -0.000   0.000   0.004  -0.001   0.000  -0.001
 -0.001  -0.004   0.000   0.002   0.002  -0.000   0.001  -0.003   0.002  -0.000   0.000  -0.000  -0.005   0.004  -0.001   0.004
  0.001   0.003  -0.000  -0.002   0.001   0.002  -0.001   0.002  -0.001   0.000  -0.000   0.000  -0.000  -0.006   0.003  -0.001
  0.000   0.002  -0.000  -0.001  -0.003  -0.002  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.001  -0.002  -0.006  -0.003
  0.001   0.005  -0.000   0.002   0.001   0.001  -0.002   0.004  -0.003   0.000  -0.000   0.000   0.000  -0.001   0.005  -0.008
 -0.001  -0.003   0.000  -0.003   0.001   0.002   0.001  -0.002   0.002  -0.000   0.000  -0.000  -0.001  -0.001  -0.001   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  -0.002   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.001  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000
  0.000   0.000   0.000   0.000   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   0.001   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  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0047: real time      0.0048
    FORNL :  cpu time      0.2593: real time      0.2601
    STRESS:  cpu time      2.8386: real time      2.8466
    FORCOR:  cpu time      0.4005: real time      0.4019
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   962.05954   962.05954   962.05954
  Ewald   -1134.17505   461.57730 -2830.47443  1933.28280  -564.97730  1170.83406
  Hartree 22064.62335 23494.75419 20381.53445  1767.04152  -499.97302  1164.69622
  E(xc)   -4580.99526 -4581.20302 -4580.19016     0.33386    -0.16827     0.25234
  Local  -36285.42472-39314.85156-32905.36831 -3698.95633  1065.27039 -2340.95268
  n-local   424.54456   430.07862   416.22763    -3.17659    10.29925     3.44132
  augment  3760.73059  3761.44407  3761.90747     0.19575     0.36600     2.17756
  Kinetic 14788.64338 14786.11985 14794.44118     1.13619   -10.80995    -0.48455
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00639    -0.02099     0.13738    -0.14280     0.00711    -0.03573
  in kB       0.00430    -0.01414     0.09251    -0.09616     0.00479    -0.02406
  external pressure =        0.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2379.31
      direct lattice vectors                 reciprocal lattice vectors
    13.711709296  0.056456956  0.034208707     0.072758726  0.041942767 -0.000422691
    -6.812129226 11.817502996  0.040064615    -0.000346487  0.084422028 -0.000446532
     0.040342684  0.077650094 14.649345838    -0.000168956 -0.000328830  0.068264642

  length of vectors
    13.711868196 13.640384408 14.649607181     0.083983371  0.084423920  0.068265643


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.425E+03 0.151E+03 -.147E+04   -.428E+03 -.153E+03 0.148E+04   0.256E+01 0.216E+01 -.597E+01
   -.189E+03 0.154E+03 -.229E+03   0.192E+03 -.148E+03 0.230E+03   -.330E+01 -.604E+01 -.136E+01
   -.306E+03 0.318E+03 -.257E+02   0.311E+03 -.311E+03 0.270E+02   -.432E+01 -.661E+01 -.135E+01
   0.263E+03 -.122E+03 0.136E+03   -.268E+03 0.115E+03 -.138E+03   0.499E+01 0.774E+01 0.179E+01
   0.234E+03 -.174E+03 0.253E+03   -.237E+03 0.168E+03 -.254E+03   0.383E+01 0.574E+01 0.104E+01
   0.194E+03 -.217E+03 0.223E+03   -.196E+03 0.209E+03 -.221E+03   0.213E+01 0.750E+01 -.234E+01
   0.331E+03 -.956E+02 0.289E+03   -.334E+03 0.899E+02 -.287E+03   0.313E+01 0.568E+01 -.248E+01
   -.263E+03 0.794E+02 -.282E+03   0.266E+03 -.737E+02 0.279E+03   -.299E+01 -.568E+01 0.234E+01
   -.499E+03 0.191E+03 -.181E+02   0.505E+03 -.185E+03 0.163E+02   -.549E+01 -.542E+01 0.182E+01
   -.182E+03 -.130E+03 0.905E+02   0.181E+03 0.129E+03 -.896E+02   0.418E+00 0.175E+01 -.884E+00
   0.254E+03 -.436E+02 0.103E+03   -.254E+03 0.431E+02 -.103E+03   -.895E-01 0.530E+00 -.345E+00
   -.481E+02 0.179E+03 0.114E+03   0.442E+02 -.182E+03 -.117E+03   0.388E+01 0.307E+01 0.330E+01
   -.284E+03 0.338E+02 -.133E+03   0.283E+03 -.330E+02 0.132E+03   0.446E+00 -.826E+00 0.819E+00
   0.610E+02 -.196E+03 -.127E+03   -.570E+02 0.200E+03 0.131E+03   -.403E+01 -.319E+01 -.373E+01
   0.186E+03 0.139E+03 -.107E+03   -.185E+03 -.138E+03 0.106E+03   -.659E+00 -.129E+01 0.119E+01
   -.161E+03 0.264E+03 0.178E+03   0.156E+03 -.261E+03 -.181E+03   0.537E+01 -.299E+01 0.256E+01
   -.171E+03 -.202E+03 0.239E+03   0.175E+03 0.199E+03 -.231E+03   -.369E+01 0.342E+01 -.801E+01
   -.274E+03 -.131E+03 0.325E+03   0.276E+03 0.132E+03 -.319E+03   -.149E+01 -.683E+00 -.655E+01
   0.309E+02 0.355E+03 0.273E+03   -.328E+02 -.347E+03 -.275E+03   0.194E+01 -.812E+01 0.144E+01
   -.185E+02 -.300E+03 -.266E+03   0.200E+02 0.292E+03 0.267E+03   -.147E+01 0.820E+01 -.143E+01
   0.200E+03 0.120E+03 -.309E+03   -.203E+03 -.119E+03 0.302E+03   0.258E+01 -.831E+00 0.721E+01
   -.152E+02 -.498E+03 0.105E+02   0.202E+02 0.499E+03 -.671E+01   -.501E+01 -.856E+00 -.372E+01
   0.343E+03 0.180E+03 -.171E+03   -.347E+03 -.177E+03 0.163E+03   0.431E+01 -.326E+01 0.828E+01
   -.222E+02 -.102E+03 -.756E+02   0.227E+02 0.102E+03 0.759E+02   -.424E+00 -.379E+00 -.271E+00
   -.125E+02 -.117E+03 -.135E+03   0.128E+02 0.115E+03 0.140E+03   -.346E+00 0.158E+01 -.465E+01
   0.121E+03 0.333E+02 -.122E+03   -.124E+03 -.337E+02 0.119E+03   0.351E+01 0.439E+00 0.248E+01
   0.170E+03 0.716E+02 -.342E+02   -.172E+03 -.699E+02 0.304E+02   0.269E+01 -.179E+01 0.405E+01
   0.111E+03 -.941E+01 -.537E+02   -.110E+03 0.113E+02 0.509E+02   -.177E+01 -.193E+01 0.293E+01
   0.414E+02 -.195E+03 -.477E+02   -.407E+02 0.194E+03 0.517E+02   -.652E+00 0.830E+00 -.419E+01
   -.936E+02 0.699E+02 -.736E+02   0.931E+02 -.695E+02 0.733E+02   0.508E+00 -.419E+00 0.312E+00
   0.260E+02 0.135E+03 0.102E+03   -.270E+02 -.134E+03 -.106E+03   0.105E+01 -.854E+00 0.431E+01
   -.139E+03 0.787E+00 0.676E+02   0.141E+03 -.264E+01 -.636E+02   -.243E+01 0.194E+01 -.422E+01
   0.991E+01 0.140E+03 0.140E+03   -.103E+02 -.139E+03 -.145E+03   0.436E+00 -.132E+01 0.449E+01
   0.130E+02 0.937E+02 0.611E+02   -.132E+02 -.942E+02 -.616E+02   0.195E+00 0.563E+00 0.518E+00
   -.145E+03 -.519E+02 0.129E+03   0.149E+03 0.519E+02 -.127E+03   -.360E+01 -.562E-01 -.183E+01
   0.901E+02 -.618E+02 0.630E+02   -.896E+02 0.614E+02 -.629E+02   -.600E+00 0.400E+00 -.129E+00
   -.105E+03 0.528E+01 0.484E+02   0.104E+03 -.714E+01 -.457E+02   0.182E+01 0.195E+01 -.290E+01
   -.165E+03 0.176E+02 -.221E+03   0.168E+03 -.422E+02 0.236E+03   -.270E+01 0.247E+02 -.155E+02
   -.140E+03 0.493E+01 -.305E+03   0.141E+03 -.337E+02 0.321E+03   -.111E+01 0.289E+02 -.156E+02
   0.171E+03 -.139E+03 -.344E+03   -.163E+03 0.152E+03 0.369E+03   -.773E+01 -.124E+02 -.254E+02
   -.290E+03 -.418E+02 0.237E+03   0.312E+03 0.435E+02 -.243E+03   -.215E+02 -.164E+01 0.662E+01
   0.172E+03 -.170E+02 0.249E+03   -.177E+03 0.450E+02 -.262E+03   0.509E+01 -.281E+02 0.124E+02
   0.185E+03 -.204E+02 -.177E+03   -.175E+03 0.347E+02 0.197E+03   -.999E+01 -.144E+02 -.202E+02
   -.801E+02 -.132E+03 0.119E+03   0.107E+03 0.122E+03 -.120E+03   -.274E+02 0.100E+02 0.129E+01
   0.489E+02 -.204E+03 -.259E+03   -.282E+02 0.220E+03 0.281E+03   -.207E+02 -.152E+02 -.222E+02
   0.158E+03 -.204E+02 0.204E+03   -.161E+03 0.450E+02 -.219E+03   0.313E+01 -.247E+02 0.148E+02
   0.116E+03 0.147E+02 0.308E+03   -.116E+03 0.132E+02 -.323E+03   0.331E+00 -.280E+02 0.151E+02
   -.238E+02 -.432E+02 -.147E+03   0.288E+02 0.149E+02 0.159E+03   -.501E+01 0.284E+02 -.115E+02
   -.193E+03 0.236E+02 0.202E+03   0.212E+03 -.209E+02 -.203E+03   -.194E+02 -.271E+01 0.124E+01
   0.215E+03 -.123E+02 -.182E+03   -.234E+03 0.968E+01 0.183E+03   0.196E+02 0.263E+01 -.861E+00
   -.156E+03 0.168E+03 0.261E+03   0.145E+03 -.182E+03 -.282E+03   0.104E+02 0.140E+02 0.212E+02
   0.442E+02 -.815E+02 -.118E+02   -.602E+02 0.824E+02 0.150E+02   0.160E+02 -.958E+00 -.317E+01
   -.511E+02 0.199E+03 0.249E+03   0.302E+02 -.215E+03 -.270E+03   0.210E+02 0.159E+02 0.213E+02
   0.777E+02 0.130E+03 -.128E+03   -.105E+03 -.120E+03 0.130E+03   0.269E+02 -.103E+02 -.155E+01
   -.173E+03 0.119E+03 0.349E+03   0.165E+03 -.130E+03 -.374E+03   0.801E+01 0.110E+02 0.252E+02
   -.214E+03 -.278E+03 0.814E+02   0.209E+03 0.308E+03 -.728E+02   0.560E+01 -.301E+02 -.855E+01
   -.160E+03 -.296E+03 0.253E+02   0.152E+03 0.329E+03 -.198E+02   0.789E+01 -.328E+02 -.550E+01
   0.374E+03 -.609E+02 -.489E+02   -.401E+03 0.471E+02 0.630E+02   0.275E+02 0.139E+02 -.141E+02
   -.315E+03 0.296E+03 -.114E+03   0.327E+03 -.306E+03 0.125E+03   -.127E+02 0.108E+02 -.118E+02
   -.770E+02 -.348E+03 0.148E+03   0.619E+02 0.378E+03 -.148E+03   0.151E+02 -.299E+02 -.409E+00
   0.416E+03 -.172E+03 0.879E+01   -.443E+03 0.172E+03 0.747E+01   0.275E+02 -.319E+00 -.163E+02
   -.177E+03 0.220E+03 -.184E+03   0.185E+03 -.230E+03 0.195E+03   -.855E+01 0.982E+01 -.116E+02
   0.411E+03 -.197E+03 0.719E+02   -.442E+03 0.194E+03 -.625E+02   0.316E+02 0.330E+01 -.948E+01
   -.620E+02 0.289E+03 0.452E+02   0.832E+02 -.295E+03 -.302E+02   -.213E+02 0.545E+01 -.151E+02
   0.156E+03 -.357E+03 0.186E+03   -.166E+03 0.368E+03 -.198E+03   0.101E+02 -.110E+02 0.120E+02
   -.381E+03 0.202E+03 -.644E+02   0.411E+03 -.199E+03 0.532E+02   -.307E+02 -.259E+01 0.113E+02
   0.201E+03 -.237E+03 0.170E+03   -.210E+03 0.247E+03 -.182E+03   0.889E+01 -.101E+02 0.116E+02
   0.562E+02 -.264E+03 -.547E+02   -.772E+02 0.269E+03 0.395E+02   0.210E+02 -.494E+01 0.152E+02
   -.407E+03 0.295E+02 0.102E+02   0.434E+03 -.131E+02 -.209E+02   -.276E+02 -.165E+02 0.107E+02
   -.410E+03 0.248E+03 0.544E+01   0.438E+03 -.248E+03 -.200E+02   -.282E+02 -.279E+00 0.147E+02
   0.166E+03 0.312E+03 -.111E+03   -.152E+03 -.342E+03 0.111E+03   -.143E+02 0.298E+02 0.478E+00
   0.170E+03 0.270E+03 -.123E+03   -.162E+03 -.300E+03 0.117E+03   -.790E+01 0.307E+02 0.618E+01
   0.171E+03 0.321E+03 -.295E+02   -.164E+03 -.354E+03 0.233E+02   -.729E+01 0.332E+02 0.621E+01
   0.620E+02 -.135E+03 -.323E+03   -.401E+02 0.140E+03 0.347E+03   -.220E+02 -.541E+01 -.239E+02
   0.478E+02 -.218E+03 -.365E+03   -.242E+02 0.230E+03 0.386E+03   -.236E+02 -.121E+02 -.204E+02
   0.686E+02 0.956E+02 -.344E+03   -.799E+02 -.745E+02 0.361E+03   0.113E+02 -.212E+02 -.177E+02
   -.598E+02 0.263E+03 0.340E+03   0.362E+02 -.278E+03 -.364E+03   0.236E+02 0.148E+02 0.238E+02
   -.103E+03 -.103E+03 0.263E+03   0.117E+03 0.806E+02 -.277E+03   -.139E+02 0.227E+02 0.136E+02
   0.188E+03 0.158E+03 -.208E+03   -.202E+03 -.135E+03 0.221E+03   0.137E+02 -.228E+02 -.130E+02
   -.631E+02 0.126E+03 0.307E+03   0.418E+02 -.132E+03 -.332E+03   0.213E+02 0.621E+01 0.247E+02
   0.135E+03 0.123E+03 -.208E+03   -.154E+03 -.108E+03 0.220E+03   0.196E+02 -.151E+02 -.115E+02
   -.127E+03 -.120E+03 0.197E+03   0.147E+03 0.104E+03 -.208E+03   -.197E+02 0.152E+02 0.110E+02
   -.981E+02 -.105E+03 0.382E+03   0.109E+03 0.841E+02 -.404E+03   -.110E+02 0.206E+02 0.223E+02
   0.886E+02 -.411E+03 -.248E+03   -.661E+02 0.427E+03 0.272E+03   -.226E+02 -.159E+02 -.237E+02
   -.445E+02 0.247E+03 0.362E+03   0.207E+02 -.259E+03 -.382E+03   0.239E+02 0.114E+02 0.200E+02
   0.222E+03 -.955E+02 0.398E+03   -.234E+03 0.931E+02 -.420E+03   0.121E+02 0.233E+01 0.221E+02
   -.186E+03 0.684E+02 -.399E+03   0.196E+03 -.664E+02 0.418E+03   -.102E+02 -.204E+01 -.196E+02
   0.211E+03 -.729E+02 0.395E+03   -.221E+03 0.701E+02 -.414E+03   0.981E+01 0.275E+01 0.188E+02
   0.173E+03 -.106E+02 0.273E+03   -.169E+03 0.310E+02 -.296E+03   -.389E+01 -.204E+02 0.222E+02
   -.183E+03 0.155E+02 -.288E+03   0.179E+03 -.354E+02 0.310E+03   0.430E+01 0.200E+02 -.222E+02
   -.346E+03 0.205E+03 -.282E+03   0.359E+03 -.204E+03 0.302E+03   -.130E+02 -.672E+00 -.203E+02
   0.124E+03 -.243E+03 -.910E+02   -.129E+03 0.256E+03 0.705E+02   0.462E+01 -.135E+02 0.206E+02
   0.144E+03 -.270E+03 -.225E+03   -.151E+03 0.286E+03 0.217E+03   0.619E+01 -.162E+02 0.725E+01
   0.983E+02 0.279E+03 -.871E+02   -.989E+02 -.296E+03 0.615E+02   0.628E+00 0.171E+02 0.256E+02
   -.472E+03 0.253E+02 0.578E+02   0.495E+03 -.308E+02 -.649E+02   -.238E+02 0.552E+01 0.718E+01
   0.197E+03 0.374E+03 0.274E+02   -.203E+03 -.401E+03 -.507E+02   0.580E+01 0.264E+02 0.234E+02
   0.106E+03 0.275E+03 -.285E+02   -.106E+03 -.298E+03 0.534E+01   -.251E+00 0.228E+02 0.232E+02
   -.374E+03 0.677E+02 -.915E+02   0.399E+03 -.749E+02 0.730E+02   -.252E+02 0.725E+01 0.186E+02
   -.430E+03 -.110E+02 0.183E+03   0.444E+03 0.126E+02 -.191E+03   -.145E+02 -.162E+01 0.843E+01
   0.119E+03 -.352E+03 -.140E+03   -.118E+03 0.371E+03 0.131E+03   -.340E+00 -.188E+02 0.843E+01
   0.405E+03 -.883E+02 -.127E+03   -.424E+03 0.927E+02 0.134E+03   0.185E+02 -.439E+01 -.754E+01
   -.767E+02 0.310E+03 0.175E+03   0.766E+02 -.328E+03 -.167E+03   0.739E-01 0.177E+02 -.815E+01
   0.531E+03 -.477E+02 -.461E+02   -.554E+03 0.530E+02 0.536E+02   0.235E+02 -.524E+01 -.758E+01
   0.370E+03 -.566E+02 0.783E+02   -.395E+03 0.635E+02 -.601E+02   0.250E+02 -.693E+01 -.182E+02
   -.129E+03 0.237E+03 0.776E+02   0.132E+03 -.250E+03 -.575E+02   -.306E+01 0.134E+02 -.202E+02
   -.159E+03 0.332E+03 0.248E+03   0.166E+03 -.349E+03 -.241E+03   -.739E+01 0.171E+02 -.763E+01
   -.183E+03 -.307E+03 -.114E+02   0.188E+03 0.333E+03 0.352E+02   -.514E+01 -.261E+02 -.239E+02
   -.102E+03 -.289E+03 0.157E+02   0.102E+03 0.313E+03 0.689E+01   -.488E+00 -.238E+02 -.227E+02
   -.160E+03 -.272E+03 0.138E+03   0.162E+03 0.282E+03 -.112E+03   -.199E+01 -.104E+02 -.255E+02
 -----------------------------------------------------------------------------------------------
   0.297E+01 0.299E+01 -.757E+00   -.512E-12 0.102E-11 -.119E-11   -.310E+01 -.301E+01 0.583E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.44185      4.37959      8.39417        -0.024823     -0.015544     -0.009914
      1.55490      5.24496     11.35105        -0.009766      0.000098      0.015682
      8.43387      1.27284      6.43173         0.011392      0.014462      0.001317
     -1.49973     10.68231      8.27099        -0.016233      0.012179     -0.005131
      5.37504      6.71090      3.32378         0.000388      0.037159     -0.000154
     -2.99891      8.01085      8.15974         0.018303      0.017177     -0.003820
      3.75416      4.06648      3.39568        -0.002290      0.011849     -0.015745
      3.17463      7.87915     11.30061        -0.001125     -0.029872      0.035519
      9.89536      3.97991      6.58531        -0.005441      0.030946      0.035671
     -3.64707     11.87059     13.16163         0.007582     -0.006740      0.000610
     -1.50800      2.76473     13.07048        -0.002145      0.004539      0.001911
      5.37692      9.18284     13.19401         0.009679      0.001435      0.001393
      8.44347      9.18949      1.65502        -0.000589      0.010172      0.003423
      1.56909      2.76716      1.48137        -0.028679     -0.004999     -0.010999
     10.58208      0.07572      1.54803        -0.006038      0.004399      0.005788
     -1.49741      5.28765      8.21191        -0.010104     -0.009137     -0.021121
      3.13261      7.86113      8.26260         0.003779     -0.000565     -0.000929
      9.94840      3.93232      3.37801         0.013738     -0.016049      0.003967
      5.28520      1.31345      3.43575         0.013068      0.012861      0.009302
      1.65205     10.63472     11.27510        -0.002898      0.000773      0.004882
     -3.03258      8.04047     11.30622         0.005851     -0.000592      0.009748
      8.40148      6.70125      6.51783        -0.003482     -0.039536      0.026934
      3.79489      4.09785      6.43856         0.011651     -0.002293     -0.009626
     -1.50087      2.68542      1.62026         0.006546     -0.000151     -0.003539
     -1.42945     10.73610     11.39967        -0.004881      0.001709     -0.001468
     -1.46725      5.30247     11.41158        -0.001384     -0.002439     -0.008609
      5.36153      1.30174      6.50229         0.009250      0.001800      0.022858
      5.38722      9.16251      1.67241        -0.003051     -0.000292     -0.002335
      5.36408      6.82215      6.43534        -0.002257      0.005839     -0.002052
     -3.69334     11.80647      1.57433        -0.008457      0.001821     -0.009993
      1.54034      5.16665      8.23152        -0.006354     -0.005448     -0.001777
      1.56541     10.65620      8.20166        -0.001975      0.001642     -0.014830
      8.37560      1.19995      3.31374         0.002651      0.005932      0.000547
      8.44129      9.25030     13.10845         0.005459     -0.003494     -0.000447
      8.40593      6.62081      3.27258         0.007278     -0.010578     -0.019016
     10.64476      0.14149     13.12968         0.004963     -0.003957      0.003243
      1.55067      2.79003     13.01672        -0.003224     -0.000501     -0.004444
     11.72089      1.31799      1.95694         0.000726      0.004128      0.007473
     -1.88498      9.32904     11.71261         0.000703      0.001130      0.001829
      0.02860      5.49266     11.87577         0.001138     -0.002353     -0.001143
     -1.79228      6.96228      8.00680         0.008065      0.005792      0.004402
      1.93336      6.61411      7.97514        -0.003458     -0.002800     -0.002823
      6.86768      1.52355      6.83219        -0.004259      0.006496      0.003276
      4.91419     10.88213     13.16600         0.012713      0.000795      0.008071
      6.79128      9.49214      2.16344        -0.001026     -0.007186      0.001829
     -4.79172     10.62424     12.78265         0.000038     -0.002265     -0.001938
      8.84642      2.60307      3.00604         0.001664     -0.002989     -0.008755
      4.98304      5.37092      6.67760         0.009043     -0.003075      0.006864
      4.93555      2.96884      3.40095         0.010914      0.001232      0.022368
      1.99199      8.97554     11.29173        -0.006836     -0.006960     -0.015061
      0.06665     10.43654      7.83848         0.005399     -0.001428      0.003295
      8.64007      4.99706      6.87838        -0.004852      0.002722      0.008020
      0.13877      2.44630     12.56053        -0.002255      0.003346     -0.000083
      2.04674      1.07497      1.53161        -0.007034      0.003405     -0.015054
      6.90735      6.47484      2.81250        -0.002709      0.009758      0.004690
     11.35762      3.76168      2.38884         0.004896     -0.000809     -0.006355
     -2.29739     11.78174     12.06815        -0.002017      0.000469      0.002284
     -2.06208      4.18252     12.24712         0.007294      0.003302      0.006142
     11.13114      4.24864      7.53162         0.007137      0.001554     -0.020536
      4.34201      7.78394      7.00581        -0.000921     -0.005365     -0.002376
      4.84466      0.26980      7.53173        -0.003486      0.006443     -0.001984
      4.30084      8.18405     12.37716        -0.003624      0.011691      0.000031
      4.79812      8.03608      2.57110        -0.000981      0.003618      0.000455
      4.26570      0.31525      2.47238        -0.007567      0.008966      0.004910
     -4.20589      7.72963      7.16011        -0.000977      0.002265     -0.006301
      2.11740      3.89838     12.08360         0.005484     -0.005350     -0.004802
      2.62805      3.77613      2.31450         0.002813     -0.018967      0.001226
      2.68903     11.62021     12.23265         0.009996     -0.011282     -0.000676
      9.00507      7.79944      2.52641        -0.011328      0.010176      0.011685
      2.09901     11.70445      7.19380        -0.000669     -0.000362      0.002771
      2.55864      4.19686      7.66363         0.004260      0.004523      0.001856
     -4.38415      8.17622     12.38251        -0.000355      0.002135      0.001315
      9.22373      0.14850      2.63138        -0.004569     -0.006690      0.000664
     -0.06279      2.81896      2.08405         0.003169     -0.001728     -0.003196
      0.01180     10.95625     11.78764         0.003857     -0.001338      0.002585
     -2.17919      6.58811     11.74010         0.010103     -0.005287     -0.001590
      0.15552      4.88633      7.70817        -0.006939      0.004891     -0.006226
      2.30377      9.38208      7.94725         0.006134     -0.000084      0.007925
      4.62339      2.57795      6.73760        -0.002588     -0.000897      0.001278
      7.01466      9.10515     12.61059        -0.000769     -0.001558      0.001256
      4.47278     10.34526      1.87050        -0.003138     -0.004105     -0.003778
      2.46494      1.60385     12.83664         0.003881      0.004168      0.009643
      9.10428      5.35792      2.83532        -0.012304     -0.002803     -0.028024
      6.74624      7.12043      6.96303         0.003780     -0.000638     -0.002821
      6.93015      0.99887      2.93730        -0.003582     -0.003730     -0.000409
     -2.38916      9.50822      7.74490        -0.001147     -0.000591      0.000249
      2.48005      6.45104     11.73925         0.005551     -0.001668     -0.003118
      4.46177      5.49058      2.96190        -0.002689     -0.001447     -0.003029
     11.24671      1.45885     12.65688        -0.000275     -0.002516     -0.008647
     -4.30989     10.49814      2.05518         0.001466     -0.002060      0.006923
      9.33616      2.45528      6.92147         0.006840      0.002914     -0.012237
     -1.60752      2.95682      0.12166        -0.003296     -0.008928     -0.000825
     -1.56348     10.98778      9.85583         0.004833     -0.004487      0.009960
     -1.46774      4.94186      9.95195         0.004174     -0.005172     -0.004601
      3.78056      7.72354      9.82002         0.006702     -0.004459      0.002545
      5.22288      0.72222      5.11544        -0.000903     -0.005454      0.008227
      5.39324      8.65634      0.24933         0.000085     -0.013299      0.000441
     -3.13616     11.63614      0.15383         0.010837     -0.009379      0.000445
     10.27799      4.00198      5.03488        -0.017128      0.009593     -0.006993
      5.38512      7.10013      4.89529        -0.001947     -0.008696     -0.000019
     -3.48601      8.14638      9.68156        -0.006491      0.006546     -0.001749
      1.53580      4.89722      9.77245         0.005012      0.002907     -0.005097
      3.14831      4.22403      4.87463        -0.002769      0.002022      0.002982
     10.08718      0.30474     14.55244        -0.002813      0.009344     -0.003373
      8.51380      8.98425     14.61155         0.001215      0.002197      0.005184
      8.52569      0.93689      4.85268        -0.007048     -0.001359     -0.016474
      1.69323     11.21802      9.59314        -0.000010      0.005244      0.007018
      1.56092      3.31967     14.43418        -0.002569      0.013905     -0.002654
      8.42923      6.85257      4.75919        -0.008979     -0.012715     -0.006213
 -----------------------------------------------------------------------------------
    total drift:                               -0.123779     -0.026320     -0.174581


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1009.01856562 eV

  energy  without entropy=    -1009.01856562  energy(sigma->0) =    -1009.01856562
 


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


    POTLOK:  cpu time      2.3018: real time      2.3077


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


 stress matrix after NEB project (eV)
      0.00639     -0.13992     -0.03573
     -0.14280     -0.02099      0.00413
     -0.03526      0.00711      0.13738
  FORCES: max atom, RMS     0.047965    0.015353
  FORCE total and by dimension    0.160285    0.039536
  Stress total and by dimension    0.248822    0.142799


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


    WAVPRE:  cpu time     11.8199: real time     11.9965
    FEWALD:  cpu time      0.0020: real time      0.0021
    GENKIN:  cpu time      0.0025: real time      0.0025

 real space projection operators:
  total allocation   :      45260.24 KBytes
  max/ min on nodes  :       1545.31        986.89

    ORTHCH:  cpu time      0.1598: real time      0.1602
    POTLOK:  cpu time      2.3008: real time      2.3066
    EDDIAG:  cpu time      0.5291: real time      0.5308
    CHARGE:  cpu time      0.1625: real time      0.1629
     LOOP+:  cpu time     37.7907: real time     38.0469


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




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


    POTLOK:  cpu time      0.4549: real time      0.4562
    SETDIJ:  cpu time      1.8545: real time      1.8590
    TRIAL :  cpu time      1.9956: real time      2.0014
    CORREC:  cpu time     12.9640: real time     12.9981
    CHARGE:  cpu time      0.1676: real time      0.1681
    --------------------------------------------
      LOOP:  cpu time     17.4450: real time     17.4912

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9789832E-01  (-0.1661472E-01)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3556982 magnetization      -0.0452862

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.00727067
  Ewald energy   TEWEN  =     -3502.93660814
  -Hartree energ DENC   =    -65940.16114151
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.42094019
  PAW double counting   =     84558.41994759   -91992.41742715
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.53049046
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.92066721 eV

  energy without entropy =    -1008.92066721  energy(sigma->0) =    -1008.92066721


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




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


    POTLOK:  cpu time      0.4347: real time      0.4359
    SETDIJ:  cpu time      1.8661: real time      1.8708
    TRIAL :  cpu time      1.8638: real time      1.8694
    CORREC:  cpu time     12.9675: real time     13.0020
    CHARGE:  cpu time      0.1527: real time      0.1532
    --------------------------------------------
      LOOP:  cpu time     17.2860: real time     17.3325

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9585277E-03  (-0.1497051E-01)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3557727 magnetization      -0.0452832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.00727067
  Ewald energy   TEWEN  =     -3502.93660814
  -Hartree energ DENC   =    -65940.17050980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.42136372
  PAW double counting   =     84558.41851260   -91992.42057583
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.51792057
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.92162574 eV

  energy without entropy =    -1008.92162574  energy(sigma->0) =    -1008.92162574


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




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


    POTLOK:  cpu time      0.4348: real time      0.4363
    SETDIJ:  cpu time      1.8658: real time      1.8705
    TRIAL :  cpu time      1.9025: real time      1.9080
    CORREC:  cpu time     12.9288: real time     12.9635
    CHARGE:  cpu time      0.1648: real time      0.1652
    --------------------------------------------
      LOOP:  cpu time     17.2976: real time     17.3449

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1484489E-02  (-0.1424075E-01)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3558922 magnetization      -0.0452783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.00727067
  Ewald energy   TEWEN  =     -3502.93660814
  -Hartree energ DENC   =    -65940.18549868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.42204608
  PAW double counting   =     84558.41516922   -91992.42468803
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.49764296
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.92311023 eV

  energy without entropy =    -1008.92311023  energy(sigma->0) =    -1008.92311023


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




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


    POTLOK:  cpu time      0.4665: real time      0.4678
    SETDIJ:  cpu time      1.8658: real time      1.8704
    TRIAL :  cpu time      1.8481: real time      1.8537
    CORREC:  cpu time     12.9261: real time     12.9609
    CHARGE:  cpu time      0.1783: real time      0.1788
    --------------------------------------------
      LOOP:  cpu time     17.2858: real time     17.3329

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2215283E-02  (-0.1310158E-01)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3560772 magnetization      -0.0452703

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.00727067
  Ewald energy   TEWEN  =     -3502.93660814
  -Hartree energ DENC   =    -65940.20884620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.42312045
  PAW double counting   =     84558.40728570   -91992.42867270
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.46571689
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.92532551 eV

  energy without entropy =    -1008.92532551  energy(sigma->0) =    -1008.92532551


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




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


    POTLOK:  cpu time      0.4987: real time      0.5000
    SETDIJ:  cpu time      1.8861: real time      1.8908
    TRIAL :  cpu time      1.9179: real time      1.9235
    CORREC:  cpu time     13.1798: real time     13.2157
    CHARGE:  cpu time      0.1515: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time     17.6351: real time     17.6832

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3134640E-02  (-0.1255341E-01)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3563482 magnetization      -0.0452569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.00727067
  Ewald energy   TEWEN  =     -3502.93660814
  -Hartree energ DENC   =    -65940.24364562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.42475128
  PAW double counting   =     84558.38869569   -91992.42828914
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.41747650
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.92846015 eV

  energy without entropy =    -1008.92846015  energy(sigma->0) =    -1008.92846015


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




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


    POTLOK:  cpu time      0.4369: real time      0.4380
    SETDIJ:  cpu time      1.8928: real time      1.8976
    TRIAL :  cpu time      1.9332: real time      1.9386
    CORREC:  cpu time     13.0153: real time     13.0496
    CHARGE:  cpu time      0.1584: real time      0.1588
    --------------------------------------------
      LOOP:  cpu time     17.4377: real time     17.4839

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4175376E-02  (-0.1488458E-01)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3567158 magnetization      -0.0452350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.00727067
  Ewald energy   TEWEN  =     -3502.93660814
  -Hartree energ DENC   =    -65940.29181151
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.42708550
  PAW double counting   =     84558.34585411   -91992.41168539
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.34958236
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.93263553 eV

  energy without entropy =    -1008.93263553  energy(sigma->0) =    -1008.93263553


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




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


    POTLOK:  cpu time      0.4436: real time      0.4449
    SETDIJ:  cpu time      1.8774: real time      1.8822
    TRIAL :  cpu time      1.9329: real time      1.9385
    CORREC:  cpu time     13.1730: real time     13.2077
    CHARGE:  cpu time      0.1696: real time      0.1701
    --------------------------------------------
      LOOP:  cpu time     17.5975: real time     17.6447

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5359731E-02  (-0.2421071E-01)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3571829 magnetization      -0.0452042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.00727067
  Ewald energy   TEWEN  =     -3502.93660814
  -Hartree energ DENC   =    -65940.35113886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.43015757
  PAW double counting   =     84558.25133934   -91992.35137833
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.26447913
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.93799526 eV

  energy without entropy =    -1008.93799526  energy(sigma->0) =    -1008.93799526


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




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


    POTLOK:  cpu time      0.4822: real time      0.4834
    SETDIJ:  cpu time      1.8802: real time      1.8850
    TRIAL :  cpu time      1.8363: real time      1.8416
    CORREC:  cpu time     13.0923: real time     13.1264
    CHARGE:  cpu time      0.1608: real time      0.1612
    --------------------------------------------
      LOOP:  cpu time     17.4529: real time     17.4991

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7114163E-02  (-0.3055539E-01)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3578325 magnetization      -0.0451766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.00727067
  Ewald energy   TEWEN  =     -3502.93660814
  -Hartree energ DENC   =    -65940.41394620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.43386115
  PAW double counting   =     84558.05903802   -91992.19806343
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.17350309
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.94510942 eV

  energy without entropy =    -1008.94510942  energy(sigma->0) =    -1008.94510942


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




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


    POTLOK:  cpu time      0.5162: real time      0.5175
    SETDIJ:  cpu time      1.8926: real time      1.8974
    TRIAL :  cpu time      1.9691: real time      1.9747
    CORREC:  cpu time     13.0610: real time     13.0955
    CHARGE:  cpu time      0.1521: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time     17.5923: real time     17.6394

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9785646E-02  (-0.2580059E-01)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3589394 magnetization      -0.0451648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.00727067
  Ewald energy   TEWEN  =     -3502.93660814
  -Hartree energ DENC   =    -65940.48516401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.43862327
  PAW double counting   =     84557.72479497   -91991.90815971
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.07249372
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.95489507 eV

  energy without entropy =    -1008.95489507  energy(sigma->0) =    -1008.95489507


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




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


    POTLOK:  cpu time      0.4388: real time      0.4400
    SETDIJ:  cpu time      1.8893: real time      1.8940
    TRIAL :  cpu time      1.8957: real time      1.9011
    CORREC:  cpu time     13.0696: real time     13.1039
    CHARGE:  cpu time      0.1520: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time     17.4463: real time     17.4927

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1264918E-01  (-0.2245533E-01)
 number of electron     770.9999957 magnetization      -1.0000001
 augmentation part      164.3589951 magnetization      -0.0451474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.00727067
  Ewald energy   TEWEN  =     -3502.93660814
  -Hartree energ DENC   =    -65940.61121214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44642269
  PAW double counting   =     84557.23000982   -91991.47823222
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.90203652
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96754424 eV

  energy without entropy =    -1008.96754424  energy(sigma->0) =    -1008.96754424


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




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


    POTLOK:  cpu time      0.4592: real time      0.4604
    SETDIJ:  cpu time      1.8665: real time      1.8711
    TRIAL :  cpu time      1.8979: real time      1.9033
    CORREC:  cpu time      3.3043: real time      3.3130
    CHARGE:  cpu time      0.1625: real time      0.1629
    --------------------------------------------
      LOOP:  cpu time      7.6914: real time      7.7122

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1480716E-01  (-0.6449124E-02)
 number of electron     770.9999957 magnetization      -1.0000001
 augmentation part      164.3686001 magnetization      -0.0451426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.00727067
  Ewald energy   TEWEN  =     -3502.93660814
  -Hartree energ DENC   =    -65940.52403256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44690199
  PAW double counting   =     84556.12881131   -91990.30702290
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.07451337
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.98235140 eV

  energy without entropy =    -1008.98235140  energy(sigma->0) =    -1008.98235140


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




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


    POTLOK:  cpu time      0.5099: real time      0.5114
    SETDIJ:  cpu time      1.8777: real time      1.8824
    TRIAL :  cpu time      1.8412: real time      1.8466
    CORREC:  cpu time      3.2720: real time      3.2808
    CHARGE:  cpu time      0.1629: real time      0.1633
    --------------------------------------------
      LOOP:  cpu time      7.6647: real time      7.6859

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6342553E-02  (-0.1832638E-01)
 number of electron     770.9999957 magnetization      -1.0000001
 augmentation part      164.3713424 magnetization      -0.0451708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.00727067
  Ewald energy   TEWEN  =     -3502.93660814
  -Hartree energ DENC   =    -65942.32123766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.51890832
  PAW double counting   =     84557.39509614   -91992.44789949
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.48106542
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.98869396 eV

  energy without entropy =    -1008.98869396  energy(sigma->0) =    -1008.98869396


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




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


    POTLOK:  cpu time      0.4481: real time      0.4493
    SETDIJ:  cpu time      1.8941: real time      1.8988
    TRIAL :  cpu time      2.0550: real time      2.0611
    CORREC:  cpu time      3.2519: real time      3.2605
    CHARGE:  cpu time      0.1675: real time      0.1680
    --------------------------------------------
      LOOP:  cpu time      7.8179: real time      7.8390

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1831851E-01  (-0.4563796E-02)
 number of electron     770.9999957 magnetization      -1.0000001
 augmentation part      164.3597891 magnetization      -0.0451550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.00727067
  Ewald energy   TEWEN  =     -3502.93660814
  -Hartree energ DENC   =    -65942.69597666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.54179876
  PAW double counting   =     84555.62435147   -91990.77630710
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21879.04838306
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.00701246 eV

  energy without entropy =    -1009.00701246  energy(sigma->0) =    -1009.00701246


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




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


    POTLOK:  cpu time      0.5182: real time      0.5195
    SETDIJ:  cpu time      1.8834: real time      1.8882
    TRIAL :  cpu time      1.9042: real time      1.9094
    CORREC:  cpu time      3.3773: real time      3.3864
    CHARGE:  cpu time      0.1526: real time      0.1530
    --------------------------------------------
      LOOP:  cpu time      7.8368: real time      7.8581

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4587727E-02  (-0.9154538E-03)
 number of electron     770.9999957 magnetization      -1.0000001
 augmentation part      164.3604312 magnetization      -0.0451025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.00727067
  Ewald energy   TEWEN  =     -3502.93660814
  -Hartree energ DENC   =    -65940.43091329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.45647247
  PAW double counting   =     84552.48806929   -91986.48920326
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.38352953
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01160019 eV

  energy without entropy =    -1009.01160019  energy(sigma->0) =    -1009.01160019


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




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


    POTLOK:  cpu time      0.4503: real time      0.4515
    SETDIJ:  cpu time      1.8663: real time      1.8709
    TRIAL :  cpu time      1.9294: real time      1.9349
    CORREC:  cpu time      3.3294: real time      3.3380
    CHARGE:  cpu time      0.1529: real time      0.1533
    --------------------------------------------
      LOOP:  cpu time      7.7290: real time      7.7498

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9164562E-03  (-0.6697454E-03)
 number of electron     770.9999957 magnetization      -1.0000001
 augmentation part      164.3630363 magnetization      -0.0450508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.00727067
  Ewald energy   TEWEN  =     -3502.93660814
  -Hartree energ DENC   =    -65940.52710971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.46046934
  PAW double counting   =     84552.50676517   -91986.57668645
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.22345913
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01251665 eV

  energy without entropy =    -1009.01251665  energy(sigma->0) =    -1009.01251665


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




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


    POTLOK:  cpu time      0.4385: real time      0.4396
    SETDIJ:  cpu time      1.8698: real time      1.8744
    TRIAL :  cpu time      1.8705: real time      1.8761
    CORREC:  cpu time      3.3292: real time      3.3379
    CHARGE:  cpu time      0.1676: real time      0.1680
    --------------------------------------------
      LOOP:  cpu time      7.6763: real time      7.6972

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6681662E-03  (-0.1988275E-02)
 number of electron     770.9999957 magnetization      -1.0000001
 augmentation part      164.3607704 magnetization      -0.0450537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.00727067
  Ewald energy   TEWEN  =     -3502.93660814
  -Hartree energ DENC   =    -65940.99571125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.47838243
  PAW double counting   =     84553.01774840   -91987.36263580
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.49847273
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01318481 eV

  energy without entropy =    -1009.01318481  energy(sigma->0) =    -1009.01318481


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




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


    POTLOK:  cpu time      0.4527: real time      0.4539
    SETDIJ:  cpu time      1.8621: real time      1.8669
    TRIAL :  cpu time      1.8845: real time      1.8896
    CORREC:  cpu time      3.2323: real time      3.2407
    CHARGE:  cpu time      0.1532: real time      0.1536
    --------------------------------------------
      LOOP:  cpu time      7.5857: real time      7.6060

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1924560E-02  (-0.7773087E-03)
 number of electron     770.9999957 magnetization      -1.0000001
 augmentation part      164.3600788 magnetization      -0.0450899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.00727067
  Ewald energy   TEWEN  =     -3502.93660814
  -Hartree energ DENC   =    -65940.46073310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.45610411
  PAW double counting   =     84552.43364081   -91986.68567656
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.10594877
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01510937 eV

  energy without entropy =    -1009.01510937  energy(sigma->0) =    -1009.01510937


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




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


    POTLOK:  cpu time      0.4371: real time      0.4383
    SETDIJ:  cpu time      1.8902: real time      1.8949
    TRIAL :  cpu time      1.9218: real time      1.9273
    CORREC:  cpu time      3.2327: real time      3.2411
    CHARGE:  cpu time      0.1518: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      7.6344: real time      7.6551

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7946036E-03  (-0.2851175E-03)
 number of electron     770.9999957 magnetization      -1.0000001
 augmentation part      164.3606731 magnetization      -0.0451216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.00727067
  Ewald energy   TEWEN  =     -3502.93660814
  -Hartree energ DENC   =    -65940.31562409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44991953
  PAW double counting   =     84552.27791326   -91986.51918128
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.25643554
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01590398 eV

  energy without entropy =    -1009.01590398  energy(sigma->0) =    -1009.01590398


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




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


    POTLOK:  cpu time      0.4364: real time      0.4375
    SETDIJ:  cpu time      1.8507: real time      1.8554
    TRIAL :  cpu time      1.9643: real time      1.9699
    CORREC:  cpu time      3.2364: real time      3.2450
    CHARGE:  cpu time      0.1523: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      7.6410: real time      7.6617

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2851278E-03  (-0.2508849E-03)
 number of electron     770.9999957 magnetization      -1.0000001
 augmentation part      164.3596814 magnetization      -0.0451446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.00727067
  Ewald energy   TEWEN  =     -3502.93660814
  -Hartree energ DENC   =    -65940.47664771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.45607152
  PAW double counting   =     84552.43044981   -91986.74974521
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.02382165
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01618910 eV

  energy without entropy =    -1009.01618910  energy(sigma->0) =    -1009.01618910


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




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


    POTLOK:  cpu time      0.4360: real time      0.4372
    SETDIJ:  cpu time      1.8750: real time      1.8797
    TRIAL :  cpu time      1.8914: real time      1.8968
    CORREC:  cpu time      3.2392: real time      3.2478
    CHARGE:  cpu time      0.1525: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      7.5951: real time      7.6157

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2486285E-03  (-0.5042870E-03)
 number of electron     770.9999957 magnetization      -1.0000001
 augmentation part      164.3573295 magnetization      -0.0451610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.00727067
  Ewald energy   TEWEN  =     -3502.93660814
  -Hartree energ DENC   =    -65940.41255634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.45376974
  PAW double counting   =     84552.24835643   -91986.49088100
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.16263070
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01643773 eV

  energy without entropy =    -1009.01643773  energy(sigma->0) =    -1009.01643773


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




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


    POTLOK:  cpu time      0.4353: real time      0.4365
    SETDIJ:  cpu time      1.8694: real time      1.8741
    TRIAL :  cpu time      2.0141: real time      2.0198
    CORREC:  cpu time      3.2548: real time      3.2633
    CHARGE:  cpu time      0.1519: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      7.7265: real time      7.7474

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5110030E-03  (-0.3377257E-03)
 number of electron     770.9999957 magnetization      -1.0000001
 augmentation part      164.3574489 magnetization      -0.0451711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.00727067
  Ewald energy   TEWEN  =     -3502.93660814
  -Hartree energ DENC   =    -65940.23636872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.44758112
  PAW double counting   =     84551.74849978   -91985.79551661
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.52864843
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01694874 eV

  energy without entropy =    -1009.01694874  energy(sigma->0) =    -1009.01694874


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




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


    POTLOK:  cpu time      0.4371: real time      0.4383
    SETDIJ:  cpu time      1.8965: real time      1.9013
    TRIAL :  cpu time      1.9339: real time      1.9394
    CORREC:  cpu time      3.2235: real time      3.2321
    CHARGE:  cpu time      0.1520: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      7.6439: real time      7.6648

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3431988E-03  (-0.1061818E-03)
 number of electron     770.9999957 magnetization      -1.0000001
 augmentation part      164.3579663 magnetization      -0.0451712

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.00727067
  Ewald energy   TEWEN  =     -3502.93660814
  -Hartree energ DENC   =    -65940.37178549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.45337985
  PAW double counting   =     84551.69881721   -91985.76561177
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.37959587
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01729193 eV

  energy without entropy =    -1009.01729193  energy(sigma->0) =    -1009.01729193


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




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


    POTLOK:  cpu time      0.4783: real time      0.4795
    SETDIJ:  cpu time      1.8753: real time      1.8809
    TRIAL :  cpu time      1.8640: real time      1.8695
    CORREC:  cpu time      3.2386: real time      3.2471
    CHARGE:  cpu time      0.1521: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      7.6093: real time      7.6307

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1053794E-03  (-0.1515736E-03)
 number of electron     770.9999957 magnetization      -1.0000001
 augmentation part      164.3589904 magnetization      -0.0451835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.00727067
  Ewald energy   TEWEN  =     -3502.93660814
  -Hartree energ DENC   =    -65940.41175924
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.45529006
  PAW double counting   =     84551.66672154   -91985.77350325
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.30165056
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01739731 eV

  energy without entropy =    -1009.01739731  energy(sigma->0) =    -1009.01739731


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




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


    POTLOK:  cpu time      0.4364: real time      0.4376
    SETDIJ:  cpu time      1.8931: real time      1.8978
    TRIAL :  cpu time      2.0604: real time      2.0697
    CORREC:  cpu time      3.2470: real time      3.2556
    CHARGE:  cpu time      0.1583: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time      7.7960: real time      7.8206

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1354345E-03  (-0.1460540E-03)
 number of electron     770.9999957 magnetization      -1.0000001
 augmentation part      164.3609136 magnetization      -0.0452360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.00727067
  Ewald energy   TEWEN  =     -3502.93660814
  -Hartree energ DENC   =    -65940.35366355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.45396529
  PAW double counting   =     84551.43458047   -91985.60488308
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.29503601
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01753275 eV

  energy without entropy =    -1009.01753275  energy(sigma->0) =    -1009.01753275


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




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


    POTLOK:  cpu time      0.4597: real time      0.4610
    SETDIJ:  cpu time      1.8924: real time      1.8970
    TRIAL :  cpu time      1.9193: real time      1.9248
    CORREC:  cpu time      3.3552: real time      3.3640
    CHARGE:  cpu time      0.1521: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      7.7798: real time      7.8007

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1379176E-03  (-0.1462998E-03)
 number of electron     770.9999957 magnetization      -1.0000001
 augmentation part      164.3617610 magnetization      -0.0452806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.00727067
  Ewald energy   TEWEN  =     -3502.93660814
  -Hartree energ DENC   =    -65940.47021514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.45962157
  PAW double counting   =     84551.35944236   -91985.68453582
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.02948778
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01767067 eV

  energy without entropy =    -1009.01767067  energy(sigma->0) =    -1009.01767067


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




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


    POTLOK:  cpu time      0.4391: real time      0.4402
    SETDIJ:  cpu time      1.8968: real time      1.9015
    TRIAL :  cpu time      1.9036: real time      1.9088
    CORREC:  cpu time      3.2401: real time      3.2486
    CHARGE:  cpu time      0.1516: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.6320: real time      7.6523

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1397832E-03  (-0.9379176E-04)
 number of electron     770.9999957 magnetization      -1.0000001
 augmentation part      164.3607723 magnetization      -0.0452675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.00727067
  Ewald energy   TEWEN  =     -3502.93660814
  -Hartree energ DENC   =    -65940.58047511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.46481118
  PAW double counting   =     84551.29139360   -91985.70344998
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.83759428
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01781045 eV

  energy without entropy =    -1009.01781045  energy(sigma->0) =    -1009.01781045


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




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


    POTLOK:  cpu time      0.4382: real time      0.4394
    SETDIJ:  cpu time      1.8724: real time      1.8772
    TRIAL :  cpu time      1.9520: real time      1.9578
    CORREC:  cpu time      3.2106: real time      3.2192
    CHARGE:  cpu time      0.1565: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time      7.6308: real time      7.6518

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9573466E-04  (-0.3999085E-04)
 number of electron     770.9999957 magnetization      -1.0000001
 augmentation part      164.3598847 magnetization      -0.0452318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.00727067
  Ewald energy   TEWEN  =     -3502.93660814
  -Hartree energ DENC   =    -65940.50976793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.46238208
  PAW double counting   =     84551.09390680   -91985.43857301
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.97335826
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01790618 eV

  energy without entropy =    -1009.01790618  energy(sigma->0) =    -1009.01790618


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




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


    POTLOK:  cpu time      0.4423: real time      0.4435
    SETDIJ:  cpu time      1.8707: real time      1.8755
    TRIAL :  cpu time      1.9200: real time      1.9255
    CORREC:  cpu time      3.3234: real time      3.3321
    CHARGE:  cpu time      0.1651: real time      0.1655
    --------------------------------------------
      LOOP:  cpu time      7.7229: real time      7.7434

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4226281E-04  (-0.2341114E-04)
 number of electron     770.9999957 magnetization      -1.0000001
 augmentation part      164.3593076 magnetization      -0.0451991

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.00727067
  Ewald energy   TEWEN  =     -3502.93660814
  -Hartree energ DENC   =    -65940.47865250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.46101922
  PAW double counting   =     84551.01101978   -91985.29225127
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.06658781
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01794845 eV

  energy without entropy =    -1009.01794845  energy(sigma->0) =    -1009.01794845


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




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


    POTLOK:  cpu time      0.4662: real time      0.4674
    SETDIJ:  cpu time      1.8639: real time      1.8685
    TRIAL :  cpu time      2.0213: real time      2.0289
    CORREC:  cpu time      3.2871: real time      3.2967
    CHARGE:  cpu time      0.1520: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      7.7914: real time      7.8151

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2624214E-04  (-0.2015720E-04)
 number of electron     770.9999957 magnetization      -1.0000001
 augmentation part      164.3591160 magnetization      -0.0452045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.00727067
  Ewald energy   TEWEN  =     -3502.93660814
  -Hartree energ DENC   =    -65940.48356242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.46089828
  PAW double counting   =     84550.99263507   -91985.23264161
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.10280814
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01797469 eV

  energy without entropy =    -1009.01797469  energy(sigma->0) =    -1009.01797469


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




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


    POTLOK:  cpu time      0.4624: real time      0.4637
    SETDIJ:  cpu time      1.8991: real time      1.9037
    TRIAL :  cpu time      1.9942: real time      2.0000
    CORREC:  cpu time      3.2173: real time      3.2259
    CHARGE:  cpu time      0.1919: real time      0.1923
    --------------------------------------------
      LOOP:  cpu time      7.7661: real time      7.7868

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2332125E-04  (-0.2204691E-04)
 number of electron     770.9999957 magnetization      -1.0000001
 augmentation part      164.3588046 magnetization      -0.0452168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.00727067
  Ewald energy   TEWEN  =     -3502.93660814
  -Hartree energ DENC   =    -65940.46230582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.45985226
  PAW double counting   =     84550.96936991   -91985.18961689
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.14280160
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01799801 eV

  energy without entropy =    -1009.01799801  energy(sigma->0) =    -1009.01799801


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




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


    POTLOK:  cpu time      0.5143: real time      0.5166
    SETDIJ:  cpu time      1.8729: real time      1.8794
    TRIAL :  cpu time      1.9133: real time      1.9188
    CORREC:  cpu time      3.2123: real time      3.2207
    CHARGE:  cpu time      0.1518: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.6655: real time      7.6891

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2971094E-04  (-0.1222078E-04)
 number of electron     770.9999957 magnetization      -1.0000001
 augmentation part      164.3586802 magnetization      -0.0452218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.00727067
  Ewald energy   TEWEN  =     -3502.93660814
  -Hartree energ DENC   =    -65940.43802795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.45851614
  PAW double counting   =     84550.94701861   -91985.13801077
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.19502788
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01802772 eV

  energy without entropy =    -1009.01802772  energy(sigma->0) =    -1009.01802772


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




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


    POTLOK:  cpu time      0.4385: real time      0.4397
    SETDIJ:  cpu time      1.8912: real time      1.8959
    TRIAL :  cpu time      1.9229: real time      1.9283
    CORREC:  cpu time      3.2729: real time      3.2815
    CHARGE:  cpu time      0.1579: real time      0.1583
    --------------------------------------------
      LOOP:  cpu time      7.6844: real time      7.7050

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1280532E-04  (-0.1691247E-04)
 number of electron     770.9999957 magnetization      -1.0000001
 augmentation part      164.3584621 magnetization      -0.0452273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.00727067
  Ewald energy   TEWEN  =     -3502.93660814
  -Hartree energ DENC   =    -65940.43352368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.45828455
  PAW double counting   =     84550.94893803   -91985.13399604
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.20524752
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01804053 eV

  energy without entropy =    -1009.01804053  energy(sigma->0) =    -1009.01804053


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




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


    POTLOK:  cpu time      0.4483: real time      0.4495
    SETDIJ:  cpu time      1.8710: real time      1.8756
    TRIAL :  cpu time      2.0060: real time      2.0121
    CORREC:  cpu time      3.2878: real time      3.2963
    CHARGE:  cpu time      0.1795: real time      0.1800
    --------------------------------------------
      LOOP:  cpu time      7.7939: real time      7.8148

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1791980E-04  (-0.2622844E-04)
 number of electron     770.9999957 magnetization      -1.0000001
 augmentation part      164.3581913 magnetization      -0.0452321

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.00727067
  Ewald energy   TEWEN  =     -3502.93660814
  -Hartree energ DENC   =    -65940.42581731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.45787123
  PAW double counting   =     84550.95501954   -91985.13022937
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.22240668
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01805845 eV

  energy without entropy =    -1009.01805845  energy(sigma->0) =    -1009.01805845


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




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


    POTLOK:  cpu time      0.4601: real time      0.4613
    SETDIJ:  cpu time      1.8869: real time      1.8916
    TRIAL :  cpu time      1.8580: real time      1.8631
    CORREC:  cpu time      3.2793: real time      3.2878
    CHARGE:  cpu time      0.1615: real time      0.1620
    --------------------------------------------
      LOOP:  cpu time      7.6467: real time      7.6671

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3201862E-04  (-0.9654030E-05)
 number of electron     770.9999957 magnetization      -1.0000001
 augmentation part      164.3581749 magnetization      -0.0452298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.00727067
  Ewald energy   TEWEN  =     -3502.93660814
  -Hartree energ DENC   =    -65940.41378100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.45727076
  PAW double counting   =     84550.95538671   -91985.11916781
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.24530327
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01809047 eV

  energy without entropy =    -1009.01809047  energy(sigma->0) =    -1009.01809047


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




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


    POTLOK:  cpu time      0.5303: real time      0.5318
    SETDIJ:  cpu time      1.8857: real time      1.8904
    TRIAL :  cpu time      1.9056: real time      1.9112
    CORREC:  cpu time      3.2186: real time      3.2271
    CHARGE:  cpu time      0.1539: real time      0.1543
    --------------------------------------------
      LOOP:  cpu time      7.6951: real time      7.7162

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1050848E-04  (-0.6516505E-05)
 number of electron     770.9999957 magnetization      -1.0000001
 augmentation part      164.3582269 magnetization      -0.0452237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.00727067
  Ewald energy   TEWEN  =     -3502.93660814
  -Hartree energ DENC   =    -65940.40978465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.45711780
  PAW double counting   =     84550.94533726   -91985.10905697
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.24921855
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01810097 eV

  energy without entropy =    -1009.01810097  energy(sigma->0) =    -1009.01810097


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




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


    POTLOK:  cpu time      0.4401: real time      0.4413
    SETDIJ:  cpu time      1.9296: real time      1.9344
    TRIAL :  cpu time      1.9380: real time      1.9434
    CORREC:  cpu time      3.2231: real time      3.2316
    EDDIAG:  cpu time      0.5293: real time      0.5307
    CHARGE:  cpu time      0.1568: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time      8.2181: real time      8.2400

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7669645E-05  (-0.2522420E-05)
 number of electron     770.9999957 magnetization      -1.0000001
 augmentation part      164.3582498 magnetization      -0.0452220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.00727067
  Ewald energy   TEWEN  =     -3502.93660814
  -Hartree energ DENC   =    -65940.40985044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.45717922
  PAW double counting   =     84550.93298934   -91985.10057539
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.24535551
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01810864 eV

  energy without entropy =    -1009.01810864  energy(sigma->0) =    -1009.01810864


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


  average scaling for gradient   0.1353


 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 -85.7435       2 -53.8151       3 -54.3243       4 -54.2329       5 -53.8617
       6 -51.8398       7 -51.9665       8 -51.9418       9 -52.2205      10-105.9949
      11-105.8901      12-105.3796      13-105.9141      14-105.4161      15-106.0240
      16-104.9036      17-105.6347      18-105.5139      19-105.6832      20-105.6394
      21-105.3617      22-105.2360      23-105.6573      24 -84.9569      25 -85.4726
      26 -85.2026      27 -86.0756      28 -85.4250      29 -85.3130      30 -85.0319
      31 -85.2281      32 -86.0687      33 -85.5772      34 -84.8850      35 -85.3261
      36 -85.0017      37 -85.4155      38-125.3551      39-125.4752      40-126.2067
      41-123.6128      42-125.3911      43-126.8927      44-125.2141      45-125.5777
      46-125.2909      47-125.6303      48-125.4678      49-123.9935      50-123.9475
      51-126.8512      52-124.5880      53-125.5620      54-125.2567      55-126.3148
      56-125.1594      57-125.5481      58-125.3455      59-123.7663      60-125.4151
      61-126.7660      62-123.8216      63-126.2782      64-125.3380      65-123.6663
      66-126.2392      67-123.8331      68-125.3089      69-125.4448      70-126.7964
      71-125.3457      72-125.0444      73-125.6425      74-125.1065      75-125.4778
      76-125.3186      77-125.0802      78-125.9390      79-125.9358      80-125.0347
      81-125.6677      82-125.6435      83-125.3793      84-125.2221      85-125.5854
      86-125.1622      87-125.0470      88-125.0896      89-125.2421      90-125.2887
      91-125.3997      92-125.3425      93-126.5889      94-125.1825      95-123.8093
      96-125.9124      97-125.4304      98-125.3238      99-124.0067     100-126.3293
     101-123.7262     102-126.2650     103-123.8152     104-125.3193     105-125.3007
     106-126.6776     107-125.9042     108-125.4422     109-125.3801
 
 
 
 E-fermi :   1.7938     XC(G=0):  -6.5020     alpha+bet : -5.9102

 Fermi energy:         1.7938340335

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2745      1.00000
      2    -140.1789      1.00000
      3    -139.8069      1.00000
      4    -139.7594      1.00000
      5    -138.1603      1.00000
      6    -137.9017      1.00000
      7    -137.8758      1.00000
      8    -137.7747      1.00000
      9    -112.9992      1.00000
     10    -106.8480      1.00000
     11    -106.8195      1.00000
     12    -106.7380      1.00000
     13    -106.7137      1.00000
     14    -106.5052      1.00000
     15    -106.4814      1.00000
     16    -106.4632      1.00000
     17    -106.4592      1.00000
     18    -106.3392      1.00000
     19    -106.2382      1.00000
     20    -106.2031      1.00000
     21    -106.1848      1.00000
     22    -106.0596      1.00000
     23    -105.7286      1.00000
     24     -94.5242      1.00000
     25     -94.5024      1.00000
     26     -94.4478      1.00000
     27     -94.4315      1.00000
     28     -94.4126      1.00000
     29     -94.3486      1.00000
     30     -94.0489      1.00000
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    519       9.9955      0.00000
    520      10.1236      0.00000
 Fermi energy:         1.7938340335

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2744      1.00000
      2    -140.1789      1.00000
      3    -139.8066      1.00000
      4    -139.7604      1.00000
      5    -138.1604      1.00000
      6    -137.9016      1.00000
      7    -137.8763      1.00000
      8    -137.7747      1.00000
      9    -113.1226      1.00000
     10    -106.8480      1.00000
     11    -106.8195      1.00000
     12    -106.7380      1.00000
     13    -106.7137      1.00000
     14    -106.5053      1.00000
     15    -106.4814      1.00000
     16    -106.4632      1.00000
     17    -106.4592      1.00000
     18    -106.3392      1.00000
     19    -106.2382      1.00000
     20    -106.2031      1.00000
     21    -106.1848      1.00000
     22    -106.0599      1.00000
     23    -105.7286      1.00000
     24     -94.5242      1.00000
     25     -94.5026      1.00000
     26     -94.4479      1.00000
     27     -94.4315      1.00000
     28     -94.4126      1.00000
     29     -94.3486      1.00000
     30     -94.0490      1.00000
     31     -94.0365      1.00000
     32     -94.0021      1.00000
     33     -93.9916      1.00000
     34     -93.9866      1.00000
     35     -93.9395      1.00000
     36     -92.4144      1.00000
     37     -92.3699      1.00000
     38     -92.3399      1.00000
     39     -92.1505      1.00000
     40     -92.1225      1.00000
     41     -92.1079      1.00000
     42     -92.0925      1.00000
     43     -92.0819      1.00000
     44     -92.0710      1.00000
     45     -92.0333      1.00000
     46     -91.9719      1.00000
     47     -91.9664      1.00000
     48     -69.0893      1.00000
     49     -69.0176      1.00000
     50     -68.9863      1.00000
     51     -66.5881      1.00000
     52     -66.5767      1.00000
     53     -66.5664      1.00000
     54     -66.5588      1.00000
     55     -66.5471      1.00000
     56     -66.5391      1.00000
     57     -66.4798      1.00000
     58     -66.4691      1.00000
     59     -66.4546      1.00000
     60     -66.4517      1.00000
     61     -66.4473      1.00000
     62     -66.4262      1.00000
     63     -66.2613      1.00000
     64     -66.2375      1.00000
     65     -66.2321      1.00000
     66     -66.2233      1.00000
     67     -66.2201      1.00000
     68     -66.2123      1.00000
     69     -66.2045      1.00000
     70     -66.1998      1.00000
     71     -66.1938      1.00000
     72     -66.1744      1.00000
     73     -66.1612      1.00000
     74     -66.1503      1.00000
     75     -66.0940      1.00000
     76     -66.0738      1.00000
     77     -66.0339      1.00000
     78     -65.9928      1.00000
     79     -65.9769      1.00000
     80     -65.9616      1.00000
     81     -65.9404      1.00000
     82     -65.9402      1.00000
     83     -65.9328      1.00000
     84     -65.9192      1.00000
     85     -65.8938      1.00000
     86     -65.8811      1.00000
     87     -65.8251      1.00000
     88     -65.7912      1.00000
     89     -65.7499      1.00000
     90     -65.4955      1.00000
     91     -65.4561      1.00000
     92     -65.4171      1.00000
     93     -25.6760      1.00000
     94     -25.3522      1.00000
     95     -25.0021      1.00000
     96     -24.9796      1.00000
     97     -24.9293      1.00000
     98     -24.8583      1.00000
     99     -24.7076      1.00000
    100     -24.6375      1.00000
    101     -24.5993      1.00000
    102     -24.4979      1.00000
    103     -24.3065      1.00000
    104     -24.2902      1.00000
    105     -24.2182      1.00000
    106     -24.1634      1.00000
    107     -23.9399      1.00000
    108     -23.3452      1.00000
    109     -23.3234      1.00000
    110     -23.1768      1.00000
    111     -23.1120      1.00000
    112     -22.9283      1.00000
    113     -22.9159      1.00000
    114     -22.8279      1.00000
    115     -22.6453      1.00000
    116     -22.6419      1.00000
    117     -22.6020      1.00000
    118     -22.5472      1.00000
    119     -22.5334      1.00000
    120     -22.4457      1.00000
    121     -22.3897      1.00000
    122     -22.3402      1.00000
    123     -22.3156      1.00000
    124     -22.2763      1.00000
    125     -22.2664      1.00000
    126     -22.2269      1.00000
    127     -22.1779      1.00000
    128     -22.1673      1.00000
    129     -22.1319      1.00000
    130     -22.1029      1.00000
    131     -22.0983      1.00000
    132     -22.0330      1.00000
    133     -22.0310      1.00000
    134     -22.0025      1.00000
    135     -21.9749      1.00000
    136     -21.9568      1.00000
    137     -21.9384      1.00000
    138     -21.9154      1.00000
    139     -21.9078      1.00000
    140     -21.8963      1.00000
    141     -21.8884      1.00000
    142     -21.8679      1.00000
    143     -21.8529      1.00000
    144     -21.8233      1.00000
    145     -21.7951      1.00000
    146     -21.7722      1.00000
    147     -21.7571      1.00000
    148     -21.7531      1.00000
    149     -21.7362      1.00000
    150     -21.7145      1.00000
    151     -21.6769      1.00000
    152     -21.6353      1.00000
    153     -21.0938      1.00000
    154     -20.7650      1.00000
    155     -20.7403      1.00000
    156     -20.5779      1.00000
    157     -20.3679      1.00000
    158     -20.0667      1.00000
    159     -20.0612      1.00000
    160     -20.0347      1.00000
    161     -20.0089      1.00000
    162     -19.9915      1.00000
    163     -19.8616      1.00000
    164     -19.7370      1.00000
    165     -14.1205      1.00000
    166     -13.3058      1.00000
    167     -13.2649      1.00000
    168     -13.1776      1.00000
    169     -13.0294      1.00000
    170     -12.6003      1.00000
    171     -12.1890      1.00000
    172     -12.1763      1.00000
    173     -12.0967      1.00000
    174     -12.0471      1.00000
    175     -11.8355      1.00000
    176     -11.7787      1.00000
    177     -11.7570      1.00000
    178     -11.5220      1.00000
    179     -11.3891      1.00000
    180     -10.8296      1.00000
    181     -10.8178      1.00000
    182     -10.7631      1.00000
    183     -10.7096      1.00000
    184     -10.4513      1.00000
    185     -10.2993      1.00000
    186     -10.2497      1.00000
    187     -10.1816      1.00000
    188     -10.1617      1.00000
    189     -10.1019      1.00000
    190     -10.0190      1.00000
    191      -9.9280      1.00000
    192      -9.8939      1.00000
    193      -9.8117      1.00000
    194      -9.7709      1.00000
    195      -9.6884      1.00000
    196      -9.6550      1.00000
    197      -9.5458      1.00000
    198      -9.5029      1.00000
    199      -9.4133      1.00000
    200      -9.3653      1.00000
    201      -9.3278      1.00000
    202      -9.2763      1.00000
    203      -9.1328      1.00000
    204      -9.1204      1.00000
    205      -9.0759      1.00000
    206      -9.0539      1.00000
    207      -8.9789      1.00000
    208      -8.9262      1.00000
    209      -8.8964      1.00000
    210      -8.8789      1.00000
    211      -8.8594      1.00000
    212      -8.8082      1.00000
    213      -8.7889      1.00000
    214      -8.7726      1.00000
    215      -8.7270      1.00000
    216      -8.6571      1.00000
    217      -8.6130      1.00000
    218      -8.5790      1.00000
    219      -8.5179      1.00000
    220      -8.4853      1.00000
    221      -8.4242      1.00000
    222      -8.3999      1.00000
    223      -8.2906      1.00000
    224      -8.2218      1.00000
    225      -7.9787      1.00000
    226      -7.8057      1.00000
    227      -7.6323      1.00000
    228      -7.6021      1.00000
    229      -7.4530      1.00000
    230      -7.4290      1.00000
    231      -7.3787      1.00000
    232      -7.2664      1.00000
    233      -7.1726      1.00000
    234      -7.1292      1.00000
    235      -7.0608      1.00000
    236      -7.0399      1.00000
    237      -6.9898      1.00000
    238      -6.9529      1.00000
    239      -6.8620      1.00000
    240      -6.8309      1.00000
    241      -6.7871      1.00000
    242      -6.7322      1.00000
    243      -6.6764      1.00000
    244      -6.6385      1.00000
    245      -6.6083      1.00000
    246      -6.5819      1.00000
    247      -6.5658      1.00000
    248      -6.5633      1.00000
    249      -6.5384      1.00000
    250      -6.5038      1.00000
    251      -6.4857      1.00000
    252      -6.4723      1.00000
    253      -6.4544      1.00000
    254      -6.4411      1.00000
    255      -6.3844      1.00000
    256      -6.3791      1.00000
    257      -6.3519      1.00000
    258      -6.3143      1.00000
    259      -6.3057      1.00000
    260      -6.2751      1.00000
    261      -6.2664      1.00000
    262      -6.2184      1.00000
    263      -6.2091      1.00000
    264      -6.1313      1.00000
    265      -6.1012      1.00000
    266      -6.0531      1.00000
    267      -5.9671      1.00000
    268      -5.8958      1.00000
    269      -5.8650      1.00000
    270      -5.8465      1.00000
    271      -5.8331      1.00000
    272      -5.8153      1.00000
    273      -5.8114      1.00000
    274      -5.7816      1.00000
    275      -5.7352      1.00000
    276      -5.6913      1.00000
    277      -5.6753      1.00000
    278      -5.5681      1.00000
    279      -5.5582      1.00000
    280      -5.5114      1.00000
    281      -5.4991      1.00000
    282      -5.4740      1.00000
    283      -5.4194      1.00000
    284      -5.4100      1.00000
    285      -5.3921      1.00000
    286      -5.3669      1.00000
    287      -5.3533      1.00000
    288      -5.3485      1.00000
    289      -5.3304      1.00000
    290      -5.3129      1.00000
    291      -5.2837      1.00000
    292      -5.2535      1.00000
    293      -5.2310      1.00000
    294      -5.2066      1.00000
    295      -5.1775      1.00000
    296      -5.1508      1.00000
    297      -5.1461      1.00000
    298      -5.1227      1.00000
    299      -5.1108      1.00000
    300      -5.0999      1.00000
    301      -5.0924      1.00000
    302      -5.0762      1.00000
    303      -5.0607      1.00000
    304      -5.0543      1.00000
    305      -5.0302      1.00000
    306      -4.9855      1.00000
    307      -4.9814      1.00000
    308      -4.9645      1.00000
    309      -4.9260      1.00000
    310      -4.9000      1.00000
    311      -4.8676      1.00000
    312      -4.7412      1.00000
    313      -4.7365      1.00000
    314      -4.7082      1.00000
    315      -4.6928      1.00000
    316      -4.6613      1.00000
    317      -4.6571      1.00000
    318      -4.6276      1.00000
    319      -4.5816      1.00000
    320      -4.5110      1.00000
    321      -4.4811      1.00000
    322      -4.3900      1.00000
    323      -4.3708      1.00000
    324      -4.3390      1.00000
    325      -4.3282      1.00000
    326      -4.3016      1.00000
    327      -4.2784      1.00000
    328      -4.2426      1.00000
    329      -4.2330      1.00000
    330      -4.1943      1.00000
    331      -4.1863      1.00000
    332      -4.1448      1.00000
    333      -4.1184      1.00000
    334      -4.1031      1.00000
    335      -4.0806      1.00000
    336      -4.0616      1.00000
    337      -4.0452      1.00000
    338      -4.0361      1.00000
    339      -4.0122      1.00000
    340      -3.9858      1.00000
    341      -3.9727      1.00000
    342      -3.9626      1.00000
    343      -3.9424      1.00000
    344      -3.9276      1.00000
    345      -3.8983      1.00000
    346      -3.8817      1.00000
    347      -3.8746      1.00000
    348      -3.8351      1.00000
    349      -3.8245      1.00000
    350      -3.7936      1.00000
    351      -3.7743      1.00000
    352      -3.7585      1.00000
    353      -3.7270      1.00000
    354      -3.7207      1.00000
    355      -3.6943      1.00000
    356      -3.6482      1.00000
    357      -3.6299      1.00000
    358      -3.6003      1.00000
    359      -3.5776      1.00000
    360      -3.5179      1.00000
    361      -3.4634      1.00000
    362      -3.4478      1.00000
    363      -3.4080      1.00000
    364      -3.3830      1.00000
    365      -3.3714      1.00000
    366      -3.3334      1.00000
    367      -3.3070      1.00000
    368      -3.2879      1.00000
    369      -3.2416      1.00000
    370      -3.0775      1.00000
    371      -2.8883      1.00000
    372      -2.8577      1.00000
    373      -2.8251      1.00000
    374      -2.7904      1.00000
    375      -2.7760      1.00000
    376      -2.7119      1.00000
    377      -2.6298      1.00000
    378      -2.6034      1.00000
    379      -2.5812      1.00000
    380      -2.3117      1.00000
    381       0.3231      1.00000
    382       0.3422      1.00000
    383       0.3540      1.00000
    384       0.3804      1.00000
    385       0.4160      1.00000
    386       1.4350      1.00000
    387       3.3567      0.00000
    388       4.0235      0.00000
    389       4.1142      0.00000
    390       4.4317      0.00000
    391       4.5119      0.00000
    392       4.6420      0.00000
    393       4.7609      0.00000
    394       4.9136      0.00000
    395       5.0135      0.00000
    396       5.1478      0.00000
    397       5.1794      0.00000
    398       5.2735      0.00000
    399       5.3989      0.00000
    400       5.4213      0.00000
    401       5.4691      0.00000
    402       5.4952      0.00000
    403       5.5201      0.00000
    404       5.6129      0.00000
    405       5.6300      0.00000
    406       5.7094      0.00000
    407       5.8986      0.00000
    408       5.9586      0.00000
    409       6.0548      0.00000
    410       6.1460      0.00000
    411       6.1962      0.00000
    412       6.2224      0.00000
    413       6.2779      0.00000
    414       6.3090      0.00000
    415       6.3543      0.00000
    416       6.3779      0.00000
    417       6.4583      0.00000
    418       6.4958      0.00000
    419       6.5673      0.00000
    420       6.5858      0.00000
    421       6.6463      0.00000
    422       6.6705      0.00000
    423       6.6982      0.00000
    424       6.7209      0.00000
    425       6.7401      0.00000
    426       6.7538      0.00000
    427       6.7751      0.00000
    428       6.8243      0.00000
    429       6.8455      0.00000
    430       6.8581      0.00000
    431       6.8662      0.00000
    432       6.8946      0.00000
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    434       6.9379      0.00000
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    447       7.2983      0.00000
    448       7.3169      0.00000
    449       7.3802      0.00000
    450       7.3857      0.00000
    451       7.4218      0.00000
    452       7.4680      0.00000
    453       7.4831      0.00000
    454       7.5166      0.00000
    455       7.5307      0.00000
    456       7.5773      0.00000
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    458       7.6251      0.00000
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    473       8.0402      0.00000
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    475       8.0862      0.00000
    476       8.1136      0.00000
    477       8.1258      0.00000
    478       8.1548      0.00000
    479       8.2310      0.00000
    480       8.2470      0.00000
    481       8.2666      0.00000
    482       8.2777      0.00000
    483       8.3275      0.00000
    484       8.3582      0.00000
    485       8.3661      0.00000
    486       8.4413      0.00000
    487       8.4782      0.00000
    488       8.5426      0.00000
    489       8.5716      0.00000
    490       8.6014      0.00000
    491       8.6579      0.00000
    492       8.6961      0.00000
    493       8.7144      0.00000
    494       8.7974      0.00000
    495       8.8328      0.00000
    496       8.8592      0.00000
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    500       8.9664      0.00000
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    505       9.2127      0.00000
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    507       9.2747      0.00000
    508       9.3582      0.00000
    509       9.4043      0.00000
    510       9.4400      0.00000
    511       9.4986      0.00000
    512       9.5633      0.00000
    513       9.5980      0.00000
    514       9.6726      0.00000
    515       9.6839      0.00000
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    517       9.7940      0.00000
    518       9.8675      0.00000
    519       9.9441      0.00000
    520      10.0477      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
-79.930  15.855 -16.200   0.009  -0.009   0.027   0.008  -0.009
 15.855   3.755  -6.503  -0.001   0.002  -0.005  -0.001   0.003
-16.200  -6.503  15.854   0.015  -0.036   0.029   0.008  -0.020
  0.009  -0.001   0.015 -72.581   0.002  -0.001 -63.300  -0.004
 -0.009   0.002  -0.036   0.002 -72.574   0.008  -0.004 -63.284
  0.027  -0.005   0.029  -0.001   0.008 -72.576   0.003  -0.003
  0.008  -0.001   0.008 -63.300  -0.004   0.003 -55.255  -0.007
 -0.009   0.003  -0.020  -0.004 -63.284  -0.003  -0.007 -55.233
  0.024  -0.005   0.017   0.003  -0.003 -63.290   0.005  -0.009
  0.009  -0.000  -0.017   8.991   0.050  -0.036   5.377   0.055
 -0.018  -0.003   0.045   0.050   8.890   0.098   0.055   5.263
  0.025   0.001  -0.032  -0.036   0.098   8.936  -0.040   0.108
  0.002   0.019  -0.020   0.007  -0.007   0.005   0.005  -0.006
 -0.002  -0.026   0.030   0.012   0.007  -0.007   0.013   0.005
  0.006   0.022  -0.027   0.004   0.011   0.003   0.005   0.013
  0.001  -0.050   0.058  -0.007   0.022   0.001  -0.006   0.018
  0.005   0.015  -0.018   0.007  -0.006   0.009   0.007  -0.005
  0.028  -0.009  -0.047  -0.009   0.004  -0.003  -0.009   0.003
 -0.039   0.013   0.059  -0.004  -0.006   0.004  -0.002  -0.004
  0.030  -0.011  -0.051  -0.002  -0.003   0.001  -0.001  -0.001
 -0.079   0.026   0.117   0.004  -0.018   0.002   0.003  -0.015
  0.019  -0.007  -0.034  -0.001   0.003  -0.010  -0.000   0.002
 -0.055  -0.026   0.013   0.025  -0.004   0.011   0.024  -0.004
  0.076   0.034  -0.017  -0.028   0.017  -0.004  -0.028   0.015
 -0.064  -0.030   0.016  -0.004  -0.033  -0.009  -0.004  -0.033
  0.150   0.066  -0.033  -0.004   0.036  -0.033  -0.004   0.033
 -0.042  -0.020   0.010  -0.011  -0.003   0.027  -0.012  -0.002
  0.003   0.001  -0.003   0.009  -0.007   0.013   0.007  -0.005
 -0.002  -0.002  -0.002  -0.023   0.024  -0.021  -0.016   0.017
  0.001   0.001   0.002   0.015  -0.024   0.007   0.011  -0.017
  0.001   0.000  -0.001   0.007   0.009   0.014   0.005   0.007
  0.003   0.003   0.004   0.007  -0.044   0.024   0.005  -0.031
 -0.002  -0.002  -0.001   0.005   0.018  -0.027   0.004   0.013
  0.000   0.000   0.001  -0.008  -0.002   0.009  -0.006  -0.001
 -0.006  -0.002  -0.003  -0.013   0.020  -0.019  -0.016   0.019
  0.005  -0.002   0.004   0.026  -0.054   0.042   0.035  -0.055
 -0.003   0.002  -0.003  -0.022   0.044  -0.025  -0.027   0.048
 -0.001   0.000  -0.002  -0.005  -0.004  -0.010  -0.009  -0.010
 -0.006   0.003  -0.006  -0.025   0.079  -0.056  -0.023   0.088
  0.005  -0.001   0.004   0.007  -0.043   0.039   0.001  -0.043
 -0.000   0.001  -0.000   0.004   0.005  -0.012   0.009   0.005
 pseudopotential strength for first ion, spin component:           2
-79.961  15.891 -16.200   0.003   0.010   0.013   0.002   0.010
 15.891   3.733  -6.566   0.002  -0.009   0.003   0.003  -0.009
-16.200  -6.566  15.478  -0.003   0.011  -0.004  -0.000   0.004
  0.003   0.002  -0.003 -72.685  -0.013  -0.002 -63.380  -0.012
  0.010  -0.009   0.011  -0.013 -72.661  -0.008  -0.012 -63.358
  0.013   0.003  -0.004  -0.002  -0.008 -72.663  -0.001  -0.008
  0.002   0.003  -0.000 -63.380  -0.012  -0.001 -55.320  -0.011
  0.010  -0.009   0.004  -0.012 -63.358  -0.008  -0.011 -55.300
  0.011   0.004  -0.001  -0.001  -0.008 -63.361  -0.000  -0.007
 -0.012  -0.007   0.022   8.915  -0.002  -0.007   5.297   0.002
  0.038   0.015  -0.045  -0.002   8.920   0.002   0.002   5.293
 -0.014  -0.012   0.031  -0.007   0.002   8.922  -0.009   0.010
 -0.000   0.004   0.010   0.006   0.000   0.000   0.006  -0.001
 -0.017  -0.000  -0.020   0.017  -0.002   0.000   0.014  -0.000
  0.010   0.001   0.017   0.000   0.018  -0.004   0.001   0.014
 -0.012  -0.003  -0.037   0.000   0.004   0.017  -0.001   0.007
  0.013  -0.001   0.013   0.002  -0.000   0.006   0.003  -0.001
  0.014   0.001  -0.032  -0.001  -0.007   0.008   0.000  -0.005
 -0.001  -0.005   0.043  -0.017   0.011  -0.007  -0.018   0.009
  0.003   0.004  -0.034   0.003  -0.022   0.009   0.001  -0.021
 -0.018  -0.008   0.080  -0.007   0.014  -0.028  -0.005   0.011
 -0.003   0.004  -0.024   0.002  -0.005   0.000  -0.001  -0.004
 -0.021  -0.014   0.005  -0.008   0.011  -0.016  -0.008   0.011
  0.011   0.018  -0.009   0.022  -0.019   0.011   0.020  -0.019
 -0.011  -0.015   0.006  -0.002   0.029  -0.007  -0.003   0.028
  0.034   0.034  -0.014   0.011  -0.031   0.039   0.011  -0.032
 -0.003  -0.010   0.006  -0.002   0.009  -0.010  -0.002   0.009
  0.004   0.001  -0.011   0.003   0.002   0.003   0.002   0.001
 -0.006  -0.000   0.017  -0.005  -0.001  -0.001  -0.003  -0.002
  0.004   0.000  -0.011   0.003  -0.002  -0.003   0.002  -0.000
  0.001   0.000  -0.003   0.004   0.004   0.005   0.002   0.003
  0.007   0.000  -0.022  -0.003  -0.002  -0.001  -0.002   0.001
 -0.005  -0.000   0.014   0.005  -0.001  -0.004   0.003  -0.001
  0.000   0.000  -0.001  -0.004   0.000   0.003  -0.002   0.000
 -0.006  -0.006  -0.000  -0.008  -0.011  -0.000  -0.008  -0.009
  0.005   0.007   0.002   0.009   0.021  -0.006   0.011   0.016
 -0.003  -0.005  -0.001  -0.008  -0.004   0.017  -0.009  -0.001
 -0.001  -0.002   0.000  -0.011  -0.016  -0.014  -0.011  -0.015
 -0.006  -0.009  -0.002   0.017  -0.015   0.019   0.015  -0.008
  0.005   0.006   0.001  -0.021   0.012   0.002  -0.019   0.009
 -0.000  -0.001   0.000   0.009  -0.003  -0.008   0.009  -0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.000  -0.000   0.001  -0.000   0.000  -0.001  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001
  0.005   1.100  -0.001   0.040  -0.085   0.029  -0.043   0.090  -0.031   0.002  -0.004   0.002  -0.098   0.130  -0.113   0.246
  0.005  -0.001   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  -0.000
  0.000   0.040  -0.001   2.114  -0.205   0.166  -0.139   0.219  -0.177   0.005  -0.005   0.004   0.008   0.003   0.014  -0.038
 -0.000  -0.085   0.002  -0.205   2.526  -0.381   0.219  -0.578   0.407  -0.005   0.016  -0.010  -0.027   0.044  -0.013   0.080
  0.001   0.029  -0.002   0.166  -0.381   2.338  -0.177   0.407  -0.378   0.004  -0.010   0.011   0.050  -0.036   0.028  -0.064
 -0.000  -0.043   0.001  -0.139   0.219  -0.177   0.170  -0.234   0.189  -0.004   0.006  -0.005  -0.008  -0.003  -0.015   0.041
  0.000   0.090  -0.002   0.219  -0.578   0.407  -0.234   0.638  -0.434   0.006  -0.017   0.011   0.029  -0.048   0.014  -0.087
 -0.001  -0.031   0.002  -0.177   0.407  -0.378   0.189  -0.434   0.425  -0.005   0.011  -0.011  -0.054   0.039  -0.031   0.069
 -0.000   0.002  -0.000   0.005  -0.005   0.004  -0.004   0.006  -0.005   0.000  -0.000   0.000  -0.000   0.001   0.001  -0.001
  0.000  -0.004   0.000  -0.005   0.016  -0.010   0.006  -0.017   0.011  -0.000   0.000  -0.000  -0.001   0.001   0.000   0.003
 -0.000   0.002  -0.000   0.004  -0.010   0.011  -0.005   0.011  -0.011   0.000  -0.000   0.000   0.001  -0.001   0.001  -0.002
 -0.000  -0.098   0.000   0.008  -0.027   0.050  -0.008   0.029  -0.054  -0.000  -0.001   0.001   1.994   0.012  -0.013   0.025
  0.000   0.130  -0.000   0.003   0.044  -0.036  -0.003  -0.048   0.039   0.001   0.001  -0.001   0.012   1.983   0.017  -0.040
 -0.000  -0.113   0.000   0.014  -0.013   0.028  -0.015   0.014  -0.031   0.001   0.000   0.001  -0.013   0.017   1.991   0.033
  0.001   0.246  -0.000  -0.038   0.080  -0.064   0.041  -0.087   0.069  -0.001   0.003  -0.002   0.025  -0.040   0.033   1.930
 -0.000  -0.076   0.000   0.036  -0.027   0.012  -0.039   0.030  -0.013   0.002  -0.001   0.000  -0.006   0.011  -0.012   0.023
 -0.000   0.010   0.000  -0.011   0.015  -0.016   0.012  -0.016   0.017  -0.000   0.000  -0.000  -0.010   0.001   0.002  -0.000
  0.000  -0.011  -0.000   0.014  -0.023   0.017  -0.016   0.025  -0.018   0.000  -0.001   0.000   0.001  -0.010  -0.001   0.002
 -0.000   0.008   0.000  -0.005   0.024  -0.010   0.006  -0.027   0.011  -0.000   0.001  -0.000   0.002  -0.001  -0.013  -0.002
  0.001  -0.021  -0.000   0.017  -0.045   0.039  -0.019   0.049  -0.043   0.000  -0.001   0.001  -0.000   0.002  -0.002  -0.008
 -0.000   0.005   0.000  -0.004   0.012  -0.014   0.004  -0.013   0.015  -0.000   0.000  -0.000  -0.000  -0.001   0.002  -0.001
 -0.000   0.001   0.000  -0.002   0.002  -0.002   0.002  -0.002   0.002  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.001  -0.000   0.002  -0.003   0.002  -0.002   0.003  -0.003   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.001   0.000  -0.001   0.004  -0.001   0.001  -0.004   0.002  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.003  -0.000   0.002  -0.007   0.006  -0.003   0.007  -0.006   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.001   0.000  -0.000   0.002  -0.002   0.001  -0.002   0.002  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.001   0.000   0.000  -0.005   0.006  -0.009   0.004  -0.006   0.006  -0.000   0.000  -0.000   0.003   0.001   0.002   0.000
  0.001  -0.003  -0.000   0.013  -0.017   0.015  -0.009   0.015  -0.013   0.000  -0.000   0.000  -0.005   0.002  -0.001   0.001
 -0.001   0.002   0.000  -0.007   0.014  -0.006   0.005  -0.011   0.007  -0.000   0.000  -0.000  -0.002  -0.006   0.001  -0.000
 -0.000   0.001   0.000  -0.004  -0.002  -0.008   0.003  -0.001   0.006  -0.000   0.000  -0.000  -0.002  -0.001  -0.004  -0.002
 -0.001   0.003   0.000  -0.007   0.027  -0.017   0.007  -0.022   0.015  -0.000   0.001  -0.000   0.000  -0.000   0.002  -0.006
  0.001  -0.002  -0.000   0.001  -0.013   0.015  -0.003   0.011  -0.011   0.000  -0.000   0.000  -0.000  -0.001  -0.001   0.002
 -0.000   0.000   0.000   0.003   0.001  -0.003  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.002  -0.001   0.000   0.001
 -0.000   0.000   0.000  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.002  -0.002   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   0.002  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.003  -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  -0.000  -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   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001
 -0.000  -0.612   0.001  -0.154   0.363  -0.254   0.168  -0.395   0.278  -0.005   0.011  -0.008  -0.069   0.107  -0.097   0.208
  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   0.001  -0.002
 -0.000  -0.154   0.000  -0.042   0.077  -0.058   0.043  -0.087   0.065  -0.001   0.002  -0.002  -0.045   0.070  -0.002   0.031
  0.001   0.363  -0.001   0.077  -0.189   0.129  -0.087   0.210  -0.147   0.002  -0.006   0.004   0.022  -0.057   0.088  -0.105
 -0.000  -0.254   0.001  -0.058   0.129  -0.105   0.065  -0.147   0.115  -0.002   0.004  -0.003  -0.042   0.028  -0.005   0.111
  0.000   0.168  -0.000   0.043  -0.087   0.065  -0.044   0.098  -0.073   0.001  -0.003   0.002   0.049  -0.076   0.002  -0.034
 -0.001  -0.395   0.001  -0.087   0.210  -0.147   0.098  -0.233   0.167  -0.003   0.007  -0.005  -0.024   0.062  -0.096   0.114
  0.000   0.278  -0.001   0.065  -0.147   0.115  -0.073   0.167  -0.127   0.002  -0.005   0.004   0.046  -0.031   0.006  -0.121
 -0.000  -0.005   0.000  -0.001   0.002  -0.002   0.001  -0.003   0.002  -0.000   0.000  -0.000  -0.002   0.003  -0.000   0.001
  0.000   0.011  -0.000   0.002  -0.006   0.004  -0.003   0.007  -0.005   0.000  -0.000   0.000   0.001  -0.002   0.003  -0.004
 -0.000  -0.008   0.000  -0.002   0.004  -0.003   0.002  -0.005   0.004  -0.000   0.000  -0.000  -0.002   0.001  -0.000   0.004
 -0.000  -0.069   0.001  -0.045   0.022  -0.042   0.049  -0.024   0.046  -0.002   0.001  -0.002  -0.002   0.010  -0.011   0.020
  0.000   0.107  -0.001   0.070  -0.057   0.028  -0.076   0.062  -0.031   0.003  -0.002   0.001   0.010  -0.011   0.015  -0.032
 -0.000  -0.097   0.001  -0.002   0.088  -0.005   0.002  -0.096   0.006  -0.000   0.003  -0.000  -0.011   0.015  -0.009   0.030
  0.001   0.208  -0.002   0.031  -0.105   0.111  -0.034   0.114  -0.121   0.001  -0.004   0.004   0.020  -0.032   0.030  -0.056
 -0.000  -0.064   0.000   0.009   0.023  -0.053  -0.010  -0.025   0.057   0.000   0.001  -0.002  -0.006   0.010  -0.009   0.017
 -0.000   0.005  -0.000   0.001  -0.002   0.002  -0.001   0.002  -0.002   0.000  -0.000   0.000  -0.004   0.002   0.003  -0.001
  0.000  -0.007   0.000  -0.002   0.004  -0.003   0.002  -0.004   0.003  -0.000   0.000  -0.000   0.002  -0.005  -0.001   0.004
 -0.000   0.007  -0.000   0.001  -0.004   0.002  -0.001   0.004  -0.002   0.000  -0.000   0.000   0.003  -0.001  -0.007  -0.003
  0.001  -0.014   0.000  -0.003   0.008  -0.006   0.003  -0.008   0.006  -0.000   0.000  -0.000  -0.001   0.004  -0.003   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   0.001  -0.003   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  -0.001  -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  -0.001  -0.000  -0.000   0.000
  0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001
 -0.001  -0.002   0.000  -0.000   0.001  -0.000   0.000  -0.001   0.001  -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   0.003  -0.000  -0.001  -0.002  -0.000  -0.001   0.002  -0.001   0.000  -0.000   0.000   0.004  -0.001   0.000  -0.001
 -0.001  -0.004   0.000   0.002   0.002  -0.000   0.001  -0.003   0.002  -0.000   0.000  -0.000  -0.005   0.004  -0.001   0.004
  0.001   0.003  -0.000  -0.002   0.001   0.002  -0.001   0.002  -0.001   0.000  -0.000   0.000  -0.000  -0.006   0.003  -0.001
  0.000   0.002  -0.000  -0.001  -0.003  -0.002  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.001  -0.002  -0.006  -0.003
  0.001   0.005  -0.000   0.002   0.001   0.001  -0.002   0.004  -0.003   0.000  -0.000   0.000   0.000  -0.001   0.005  -0.008
 -0.001  -0.003   0.000  -0.003   0.001   0.002   0.001  -0.002   0.002  -0.000   0.000  -0.000  -0.000  -0.001  -0.001   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  -0.002   0.000   0.000  -0.001
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.001  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000
  0.000   0.000   0.000   0.000   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   0.001   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  -0.000  -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      0.0097: real time      0.0098
    FORNL :  cpu time      0.2827: real time      0.2835
    STRESS:  cpu time      2.9940: real time      3.0020
    FORCOR:  cpu time      0.4094: real time      0.4104
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   962.00727   962.00727   962.00727
  Ewald   -1128.39934   467.25217 -2842.12710  1935.21256  -570.46421  1171.20409
  Hartree 22067.93398 23497.28829 20375.19008  1768.36650  -503.31875  1165.11119
  E(xc)   -4580.96624 -4581.17111 -4580.16155     0.34018    -0.16698     0.25634
  Local  -36294.27942-39322.75071-32887.79299 -3702.21094  1073.91738 -2341.70539
  n-local   424.53863   430.07482   416.10630    -3.18707    10.23509     3.40576
  augment  3760.76970  3761.51066  3762.02004     0.21343     0.36965     2.18816
  Kinetic 14788.35090 14785.87447 14794.32607     1.30925   -10.74213    -0.45998
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04452     0.08585    -0.43187     0.04390    -0.16994     0.00017
  in kB      -0.02998     0.05780    -0.29080     0.02956    -0.11443     0.00011
  external pressure =       -0.09 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2379.44
      direct lattice vectors                 reciprocal lattice vectors
    13.711743978  0.055607405  0.033994076     0.072761111  0.041947756 -0.000421662
    -6.812896007 11.817815172  0.040196367    -0.000341265  0.084422792 -0.000446776
     0.040109298  0.077692987 14.650236105    -0.000167897 -0.000328968  0.068260490

  length of vectors
    13.711898873 13.641038200 14.650497019     0.083987924  0.084424664  0.068261489


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.425E+03 0.151E+03 -.147E+04   -.428E+03 -.153E+03 0.148E+04   0.257E+01 0.220E+01 -.601E+01
   -.188E+03 0.154E+03 -.229E+03   0.192E+03 -.148E+03 0.230E+03   -.328E+01 -.601E+01 -.135E+01
   -.306E+03 0.319E+03 -.253E+02   0.311E+03 -.312E+03 0.267E+02   -.435E+01 -.664E+01 -.138E+01
   0.263E+03 -.123E+03 0.136E+03   -.268E+03 0.115E+03 -.138E+03   0.498E+01 0.774E+01 0.180E+01
   0.234E+03 -.173E+03 0.253E+03   -.238E+03 0.168E+03 -.254E+03   0.378E+01 0.570E+01 0.103E+01
   0.194E+03 -.216E+03 0.223E+03   -.196E+03 0.209E+03 -.221E+03   0.214E+01 0.752E+01 -.235E+01
   0.331E+03 -.955E+02 0.289E+03   -.334E+03 0.898E+02 -.287E+03   0.312E+01 0.567E+01 -.247E+01
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 -----------------------------------------------------------------------------------------------
   0.315E+01 0.305E+01 -.983E+00   -.568E-13 -.796E-12 0.185E-12   -.327E+01 -.288E+01 0.798E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.44027      4.37837      8.39410        -0.020352     -0.016405      0.013689
      1.55393      5.24486     11.35248        -0.002638     -0.012081     -0.018909
      8.43426      1.27303      6.43205        -0.004365     -0.018854     -0.023482
     -1.50132     10.68292      8.27129         0.013548      0.006965      0.008168
      5.37460      6.71231      3.32390        -0.010988     -0.051901     -0.013225
     -2.99867      8.01182      8.16012        -0.024755     -0.006654     -0.004731
      3.75375      4.06680      3.39508         0.011092     -0.001776      0.019395
      3.17391      7.87747     11.30298        -0.013774      0.039072     -0.066695
      9.89477      3.98078      6.58728        -0.028149      0.016915     -0.024302
     -3.64767     11.87042     13.16254        -0.023339      0.018478      0.003919
     -1.50849      2.76506     13.07140         0.002531     -0.019025     -0.005471
      5.37662      9.18253     13.19481        -0.019943     -0.007813      0.006819
      8.44285      9.18938      1.65517        -0.001884     -0.029595     -0.005583
      1.56752      2.76680      1.48091         0.124504      0.021155      0.017693
     10.58179      0.07528      1.54823         0.013422     -0.017599     -0.015400
     -1.49836      5.28728      8.21142         0.035624      0.033779      0.055447
      3.13218      7.86086      8.26302        -0.007034     -0.006841      0.020793
      9.94879      3.93090      3.37826        -0.029463      0.040106     -0.014962
      5.28571      1.31374      3.43633        -0.048901     -0.038527     -0.001806
      1.65106     10.63459     11.27601         0.010257     -0.018490     -0.020804
     -3.03299      8.04059     11.30744        -0.017388     -0.002330     -0.036285
      8.40081      6.69878      6.51940         0.015466      0.100897     -0.064903
      3.79510      4.09748      6.43843        -0.033258      0.007956      0.019192
     -1.50075      2.68548      1.62022        -0.016024     -0.002080      0.002313
     -1.43055     10.73620     11.40033         0.025455      0.004665      0.020074
     -1.46783      5.30243     11.41189         0.005832     -0.011262     -0.002005
      5.36180      1.30150      6.50371        -0.021748      0.011597     -0.071788
      5.38649      9.16208      1.67233         0.008894      0.003183     -0.013932
      5.36345      6.82206      6.43556         0.011307     -0.020518      0.003504
     -3.69453     11.80668      1.57402         0.021793      0.008457      0.023075
      1.53959      5.16627      8.23192         0.016646      0.006059     -0.005161
      1.56452     10.65611      8.20144         0.014996     -0.008661      0.069992
      8.37563      1.19972      3.31383        -0.021135     -0.024223     -0.027503
      8.44078      9.24956     13.10911        -0.014092      0.002601      0.018678
      8.40584      6.61973      3.27174        -0.019177      0.007494      0.024488
     10.64481      0.14068     13.13047         0.008160     -0.002016     -0.004622
      1.55014      2.78992     13.01728         0.010080      0.000195      0.018729
     11.72085      1.31746      1.95724        -0.000701     -0.003591      0.009783
     -1.88573      9.32916     11.71345        -0.002232     -0.004727      0.004735
      0.02812      5.49253     11.87644        -0.009452     -0.001201      0.001520
     -1.79246      6.96263      8.00754         0.011096     -0.000840      0.008696
      1.93265      6.61382      7.97547        -0.003729     -0.001158     -0.004291
      6.86729      1.52345      6.83265         0.055563      0.004674      0.009973
      4.91393     10.88181     13.16713         0.005845      0.007727      0.012502
      6.79062      9.49129      2.16357        -0.009365     -0.005315      0.000430
     -4.79261     10.62437     12.78343         0.003007     -0.001227     -0.003259
      8.84631      2.60236      3.00566         0.011339      0.012662     -0.013583
      4.98305      5.37043      6.67827         0.016144      0.010163      0.006801
      4.93585      2.96858      3.40216        -0.014684      0.032562      0.012601
      1.99092      8.97504     11.29167         0.015854     -0.024478     -0.003551
      0.06613     10.43639      7.83914        -0.043737      0.000129      0.000876
      8.63944      4.99664      6.87906        -0.004488     -0.030279      0.030582
      0.13831      2.44647     12.56129        -0.007109     -0.001959     -0.002607
      2.04631      1.07501      1.53094        -0.000338     -0.014691     -0.016240
      6.90678      6.47483      2.81280        -0.019930      0.005837     -0.004687
     11.35761      3.76091      2.38850         0.009834     -0.000863     -0.006958
     -2.29842     11.78183     12.06905         0.003715     -0.003135     -0.004456
     -2.06219      4.18281     12.24820         0.003254      0.002592      0.003166
     11.13113      4.24801      7.53092         0.025011     -0.004293     -0.012418
      4.34138      7.78336      7.00607        -0.006998      0.000979     -0.001557
      4.84437      0.26983      7.53201        -0.011741     -0.021887      0.031793
      4.29997      8.18431     12.37786         0.017764      0.011085      0.024523
      4.79754      8.03590      2.57121        -0.018183      0.021170     -0.006136
      4.26529      0.31542      2.47270        -0.021436      0.005687     -0.012122
     -4.20655      7.72995      7.16032         0.019023     -0.004971      0.006052
      2.11724      3.89799     12.08407         0.000939      0.001424     -0.006930
      2.62792      3.77503      2.31467        -0.017744     -0.029805     -0.014883
      2.68859     11.61943     12.23334         0.014270     -0.014371      0.004651
      9.00402      7.79931      2.52700         0.000580      0.024550     -0.002537
      2.09813     11.70422      7.19436         0.001693      0.034230     -0.027091
      2.55846      4.19690      7.66416         0.005086      0.001344     -0.005530
     -4.38488      8.17656     12.38341         0.009511     -0.010403     -0.004321
      9.22349      0.14761      2.63143        -0.007797     -0.001133      0.004266
     -0.06284      2.81887      2.08403        -0.011333     -0.000841      0.003578
      0.01111     10.95612     11.78851        -0.023904     -0.002304      0.002144
     -2.17930      6.58797     11.74078        -0.004815      0.016074     -0.003444
      0.15476      4.88653      7.70834        -0.010790     -0.002858     -0.007358
      2.30336      9.38187      7.94810        -0.000525      0.012055      0.003154
      4.62301      2.57762      6.73801         0.001900     -0.009145      0.008240
      7.01387      9.10459     12.61132         0.018502     -0.005733      0.001758
      4.47196     10.34470      1.87038        -0.006847      0.004271     -0.006759
      2.46483      1.60392     12.83785         0.003215     -0.007613      0.010503
      9.10333      5.35718      2.83401         0.016459     -0.050255     -0.035656
      6.74588      7.11994      6.96323        -0.007602      0.001283     -0.004775
      6.92988      0.99826      2.93735         0.016611     -0.002530     -0.001556
     -2.38994      9.50828      7.74544         0.008217      0.023148     -0.006791
      2.47974      6.45078     11.73978        -0.012889     -0.043383      0.016132
      4.46126      5.49019      2.96187         0.029814      0.052711      0.000782
     11.24644      1.45806     12.65706         0.003642     -0.000093     -0.007885
     -4.31053     10.49821      2.05572         0.005780      0.013670      0.003039
      9.33625      2.45484      6.92116         0.027990      0.034580     -0.007355
     -1.60787      2.95646      0.12166        -0.000642     -0.011741     -0.000854
     -1.56410     10.98759      9.85695        -0.000575     -0.005063     -0.036585
     -1.46801      4.94169      9.95237        -0.000718     -0.008779     -0.015365
      3.78025      7.72305      9.82070        -0.011943     -0.005280      0.040442
      5.22273      0.72164      5.11607         0.007191      0.005312      0.046947
      5.39270      8.65528      0.24929        -0.001230     -0.012445      0.008206
     -3.13638     11.63577      0.15393         0.005355     -0.011522     -0.000475
     10.27686      4.00178      5.03470        -0.041901      0.018454      0.075469
      5.38452      7.09932      4.89551        -0.005585     -0.003360      0.008754
     -3.48700      8.14687      9.68214         0.002809      0.005325     -0.001588
      1.53559      4.89725      9.77279         0.000570      0.005524      0.036561
      3.14784      4.22391      4.87503         0.004292     -0.000636     -0.026186
     10.08682      0.30461     14.55300         0.001873      0.007815      0.005258
      8.51309      8.98379     14.61257         0.002270      0.001978     -0.016338
      8.52524      0.93630      4.85204        -0.004129      0.003414      0.051429
      1.69237     11.21810      9.59405        -0.005184     -0.010004     -0.049179
      1.56036      3.32026     14.43491        -0.005841      0.007945     -0.020674
      8.42831      6.85139      4.75906        -0.001107     -0.029390      0.002238
 -----------------------------------------------------------------------------------
    total drift:                               -0.120540      0.171217     -0.184767


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1009.01810864 eV

  energy  without entropy=    -1009.01810864  energy(sigma->0) =    -1009.01810864
 
 d Force = 0.4278405E-04[-0.115E-02, 0.124E-02]  d Energy =-0.4569731E-03 0.500E-03
 d Force = 0.6637166E+00[ 0.661E+00, 0.666E+00]  d Ewald  = 0.2020727E+00 0.462E+00


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


    POTLOK:  cpu time      2.4040: real time      2.4101


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


 stress matrix after NEB project (eV)
     -0.04452      0.04676      0.00017
      0.04390      0.08585     -0.17290
      0.00065     -0.16994     -0.43187
  FORCES: max atom, RMS     0.127522    0.036539
  FORCE total and by dimension    0.381480    0.124504
  Stress total and by dimension    0.508679    0.431871
 Steepest descent step on ions:
 trial-energy change:    0.000457  1 .order   -0.000040   -0.001267    0.001188
  (g-gl).g = 0.127E-02      g.g   = 0.127E-02  gl.gl    = 0.000E+00
 g(Force)  = 0.124E-02   g(Stress)= 0.274E-04 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.27442  (harmonic =   0.51614) maximal distance =0.00049194
 next E    = -1009.018729   (d E  =  -0.00016)


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


    WAVPRE:  cpu time      0.0192: real time      0.0194
    FEWALD:  cpu time      0.0019: real time      0.0019
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      45261.41 KBytes
  max/ min on nodes  :       1545.83        987.06

    ORTHCH:  cpu time      0.1850: real time      0.1854
    POTLOK:  cpu time      2.3235: real time      2.3293
    EDDIAG:  cpu time      0.4968: real time      0.4981
    CHARGE:  cpu time      0.1501: real time      0.1505
     LOOP+:  cpu time    386.3696: real time    387.4225


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




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


    POTLOK:  cpu time      0.4390: real time      0.4401
    SETDIJ:  cpu time      1.8720: real time      1.8766
    TRIAL :  cpu time      1.9044: real time      1.9100
    CORREC:  cpu time      3.3073: real time      3.3159
    CHARGE:  cpu time      0.1527: real time      0.1531
    --------------------------------------------
      LOOP:  cpu time      7.6822: real time      7.7025

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5107899E-01  (-0.8521910E-02)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3586921 magnetization      -0.0454309

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.04519740
  Ewald energy   TEWEN  =     -3502.79064944
  -Hartree energ DENC   =    -65940.84652440
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.50291582
  PAW double counting   =     84549.78370548   -91984.01750889
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.92099956
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96702199 eV

  energy without entropy =    -1008.96702199  energy(sigma->0) =    -1008.96702199


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




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


    POTLOK:  cpu time      0.4406: real time      0.4417
    SETDIJ:  cpu time      1.8642: real time      1.8688
    TRIAL :  cpu time      1.8772: real time      1.8824
    CORREC:  cpu time      3.2879: real time      3.2964
    CHARGE:  cpu time      0.1535: real time      0.1539
    --------------------------------------------
      LOOP:  cpu time      7.6245: real time      7.6444

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8559000E-02  (-0.1706442E-01)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3603587 magnetization      -0.0457076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.04519740
  Ewald energy   TEWEN  =     -3502.79064944
  -Hartree energ DENC   =    -65940.71587031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.49673884
  PAW double counting   =     84549.67925807   -91983.87478084
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.09231631
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97558099 eV

  energy without entropy =    -1008.97558099  energy(sigma->0) =    -1008.97558099


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




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


    POTLOK:  cpu time      0.4694: real time      0.4706
    SETDIJ:  cpu time      1.8921: real time      1.8969
    TRIAL :  cpu time      1.9592: real time      1.9648
    CORREC:  cpu time      3.3008: real time      3.3094
    CHARGE:  cpu time      0.1526: real time      0.1530
    --------------------------------------------
      LOOP:  cpu time      7.7752: real time      7.7959

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1706844E-01  (-0.4966789E-02)
 number of electron     770.9999956 magnetization      -1.0000000
 augmentation part      164.3575007 magnetization      -0.0454443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.04519740
  Ewald energy   TEWEN  =     -3502.79064944
  -Hartree energ DENC   =    -65940.58888091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48567291
  PAW double counting   =     84550.35212233   -91984.62640860
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.14654473
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.99264942 eV

  energy without entropy =    -1008.99264942  energy(sigma->0) =    -1008.99264942


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




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


    POTLOK:  cpu time      0.4398: real time      0.4409
    SETDIJ:  cpu time      1.9221: real time      1.9268
    TRIAL :  cpu time      1.8540: real time      1.8591
    CORREC:  cpu time      3.2674: real time      3.2761
    CHARGE:  cpu time      0.1536: real time      0.1540
    --------------------------------------------
      LOOP:  cpu time      7.6378: real time      7.6581

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4952612E-02  (-0.1081761E-01)
 number of electron     770.9999956 magnetization      -1.0000000
 augmentation part      164.3548680 magnetization      -0.0450194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.04519740
  Ewald energy   TEWEN  =     -3502.79064944
  -Hartree energ DENC   =    -65940.29227476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.47104530
  PAW double counting   =     84550.55653513   -91984.64895772
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.61533955
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.99760203 eV

  energy without entropy =    -1008.99760203  energy(sigma->0) =    -1008.99760203


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




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


    POTLOK:  cpu time      0.4492: real time      0.4504
    SETDIJ:  cpu time      1.8709: real time      1.8756
    TRIAL :  cpu time      1.8956: real time      1.9012
    CORREC:  cpu time      3.2960: real time      3.3045
    CHARGE:  cpu time      0.1524: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      7.6650: real time      7.6859

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1078172E-01  (-0.4598268E-02)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3543659 magnetization      -0.0452126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.04519740
  Ewald energy   TEWEN  =     -3502.79064944
  -Hartree energ DENC   =    -65940.45622889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.47019653
  PAW double counting   =     84552.08408330   -91986.18795647
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.44986779
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.00838375 eV

  energy without entropy =    -1009.00838375  energy(sigma->0) =    -1009.00838375


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




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


    POTLOK:  cpu time      0.4398: real time      0.4410
    SETDIJ:  cpu time      1.8647: real time      1.8694
    TRIAL :  cpu time      1.9310: real time      1.9364
    CORREC:  cpu time      3.2680: real time      3.2766
    CHARGE:  cpu time      0.1922: real time      0.1927
    --------------------------------------------
      LOOP:  cpu time      7.6969: real time      7.7172

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4568122E-02  (-0.1540512E-02)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3542010 magnetization      -0.0454863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.04519740
  Ewald energy   TEWEN  =     -3502.79064944
  -Hartree energ DENC   =    -65940.50946866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.46914563
  PAW double counting   =     84552.67646866   -91986.81413078
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.36635629
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01295188 eV

  energy without entropy =    -1009.01295188  energy(sigma->0) =    -1009.01295188


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




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


    POTLOK:  cpu time      0.4783: real time      0.4795
    SETDIJ:  cpu time      1.8639: real time      1.8686
    TRIAL :  cpu time      1.9855: real time      1.9913
    CORREC:  cpu time      3.3145: real time      3.3234
    CHARGE:  cpu time      0.1526: real time      0.1530
    --------------------------------------------
      LOOP:  cpu time      7.7957: real time      7.8170

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1541811E-02  (-0.1110817E-02)
 number of electron     770.9999956 magnetization      -1.0000000
 augmentation part      164.3559520 magnetization      -0.0457478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.04519740
  Ewald energy   TEWEN  =     -3502.79064944
  -Hartree energ DENC   =    -65940.38420156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.46363512
  PAW double counting   =     84552.63900849   -91986.74054204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.52378325
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01449369 eV

  energy without entropy =    -1009.01449369  energy(sigma->0) =    -1009.01449369


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




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


    POTLOK:  cpu time      0.4408: real time      0.4420
    SETDIJ:  cpu time      1.9145: real time      1.9193
    TRIAL :  cpu time      2.0328: real time      2.0386
    CORREC:  cpu time      3.2105: real time      3.2190
    CHARGE:  cpu time      0.1520: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      7.7513: real time      7.7725

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1109105E-02  (-0.1154543E-02)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3580071 magnetization      -0.0457880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.04519740
  Ewald energy   TEWEN  =     -3502.79064944
  -Hartree energ DENC   =    -65940.48622471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.46834103
  PAW double counting   =     84552.69443637   -91986.87683747
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.34670757
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01560279 eV

  energy without entropy =    -1009.01560279  energy(sigma->0) =    -1009.01560279


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




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


    POTLOK:  cpu time      0.4515: real time      0.4527
    SETDIJ:  cpu time      1.8822: real time      1.8869
    TRIAL :  cpu time      1.8919: real time      1.8972
    CORREC:  cpu time      3.2391: real time      3.2477
    CHARGE:  cpu time      0.1523: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      7.6181: real time      7.6385

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1157744E-02  (-0.5037482E-03)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3577500 magnetization      -0.0455333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.04519740
  Ewald energy   TEWEN  =     -3502.79064944
  -Hartree energ DENC   =    -65940.59719818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.47496652
  PAW double counting   =     84552.69202616   -91986.94571877
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.17222584
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01676053 eV

  energy without entropy =    -1009.01676053  energy(sigma->0) =    -1009.01676053


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




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


    POTLOK:  cpu time      0.4414: real time      0.4426
    SETDIJ:  cpu time      1.8768: real time      1.8814
    TRIAL :  cpu time      1.9116: real time      1.9169
    CORREC:  cpu time      3.2885: real time      3.2972
    CHARGE:  cpu time      0.1565: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time      7.6759: real time      7.6963

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4985878E-03  (-0.3983368E-03)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3579905 magnetization      -0.0453568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.04519740
  Ewald energy   TEWEN  =     -3502.79064944
  -Hartree energ DENC   =    -65940.55968070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.47475387
  PAW double counting   =     84552.64218948   -91986.83864233
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.26726900
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01725912 eV

  energy without entropy =    -1009.01725912  energy(sigma->0) =    -1009.01725912


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




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


    POTLOK:  cpu time      0.4648: real time      0.4661
    SETDIJ:  cpu time      1.8777: real time      1.8823
    TRIAL :  cpu time      1.9241: real time      1.9296
    CORREC:  cpu time      3.2893: real time      3.3660
    CHARGE:  cpu time      0.1522: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      7.7089: real time      7.7980

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3921530E-03  (-0.3028499E-03)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3576073 magnetization      -0.0454071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.04519740
  Ewald energy   TEWEN  =     -3502.79064944
  -Hartree energ DENC   =    -65940.70564155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48147782
  PAW double counting   =     84552.83246365   -91987.04617637
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.11116439
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01765127 eV

  energy without entropy =    -1009.01765127  energy(sigma->0) =    -1009.01765127


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




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


    POTLOK:  cpu time      0.4399: real time      0.4411
    SETDIJ:  cpu time      1.8890: real time      1.8937
    TRIAL :  cpu time      1.8970: real time      1.9024
    CORREC:  cpu time      3.2450: real time      3.2535
    CHARGE:  cpu time      0.1593: real time      0.1598
    --------------------------------------------
      LOOP:  cpu time      7.6309: real time      7.6518

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3029774E-03  (-0.1655199E-03)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3573180 magnetization      -0.0455402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.04519740
  Ewald energy   TEWEN  =     -3502.79064944
  -Hartree energ DENC   =    -65940.74630036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48412201
  PAW double counting   =     84552.89196064   -91987.07329668
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.10582943
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01795425 eV

  energy without entropy =    -1009.01795425  energy(sigma->0) =    -1009.01795425


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




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


    POTLOK:  cpu time      0.5154: real time      0.5167
    SETDIJ:  cpu time      1.8792: real time      1.8839
    TRIAL :  cpu time      1.8856: real time      1.8910
    CORREC:  cpu time      3.2732: real time      3.2816
    CHARGE:  cpu time      0.1523: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      7.7065: real time      7.7271

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1657754E-03  (-0.1380951E-03)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3581423 magnetization      -0.0456092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.04519740
  Ewald energy   TEWEN  =     -3502.79064944
  -Hartree energ DENC   =    -65940.72325353
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48360915
  PAW double counting   =     84552.89668939   -91987.04460857
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.16194602
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01812003 eV

  energy without entropy =    -1009.01812003  energy(sigma->0) =    -1009.01812003


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




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


    POTLOK:  cpu time      0.4423: real time      0.4436
    SETDIJ:  cpu time      1.8744: real time      1.8790
    TRIAL :  cpu time      1.9061: real time      1.9116
    CORREC:  cpu time      3.2826: real time      3.2911
    CHARGE:  cpu time      0.1560: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time      7.6627: real time      7.6830

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1424946E-03  (-0.1241720E-03)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3581555 magnetization      -0.0455659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.04519740
  Ewald energy   TEWEN  =     -3502.79064944
  -Hartree energ DENC   =    -65940.83472157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48761788
  PAW double counting   =     84553.13605350   -91987.34243052
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.99617138
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01826252 eV

  energy without entropy =    -1009.01826252  energy(sigma->0) =    -1009.01826252


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




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


    POTLOK:  cpu time      0.4515: real time      0.4527
    SETDIJ:  cpu time      1.8772: real time      1.8819
    TRIAL :  cpu time      1.8996: real time      1.9090
    CORREC:  cpu time      3.3284: real time      3.3372
    CHARGE:  cpu time      0.1612: real time      0.1617
    --------------------------------------------
      LOOP:  cpu time      7.7187: real time      7.7438

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1247948E-03  (-0.6885036E-04)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3584320 magnetization      -0.0454599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.04519740
  Ewald energy   TEWEN  =     -3502.79064944
  -Hartree energ DENC   =    -65940.76613979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48441430
  PAW double counting   =     84553.20827854   -91987.39447389
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.08185604
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01838732 eV

  energy without entropy =    -1009.01838732  energy(sigma->0) =    -1009.01838732


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




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


    POTLOK:  cpu time      0.5269: real time      0.5281
    SETDIJ:  cpu time      1.9214: real time      1.9262
    TRIAL :  cpu time      1.8466: real time      1.8518
    CORREC:  cpu time      3.2459: real time      3.2545
    CHARGE:  cpu time      0.1874: real time      0.1880
    --------------------------------------------
      LOOP:  cpu time      7.7291: real time      7.7499

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6689486E-04  (-0.5662902E-04)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3584707 magnetization      -0.0453720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.04519740
  Ewald energy   TEWEN  =     -3502.79064944
  -Hartree energ DENC   =    -65940.78826104
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48459853
  PAW double counting   =     84553.36951112   -91987.57567936
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.04001302
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01845421 eV

  energy without entropy =    -1009.01845421  energy(sigma->0) =    -1009.01845421


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




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


    POTLOK:  cpu time      0.5152: real time      0.5167
    SETDIJ:  cpu time      1.8738: real time      1.8786
    TRIAL :  cpu time      1.8456: real time      1.8512
    CORREC:  cpu time      3.2154: real time      3.2279
    CHARGE:  cpu time      0.1818: real time      0.1823
    --------------------------------------------
      LOOP:  cpu time      7.6327: real time      7.6578

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5741285E-04  (-0.5972388E-04)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3579915 magnetization      -0.0453946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.04519740
  Ewald energy   TEWEN  =     -3502.79064944
  -Hartree energ DENC   =    -65940.79277039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48402076
  PAW double counting   =     84553.51367794   -91987.72650284
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.02832666
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01851162 eV

  energy without entropy =    -1009.01851162  energy(sigma->0) =    -1009.01851162


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




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


    POTLOK:  cpu time      0.4619: real time      0.4631
    SETDIJ:  cpu time      1.8668: real time      1.8715
    TRIAL :  cpu time      1.8834: real time      1.8886
    CORREC:  cpu time      3.2417: real time      3.2503
    CHARGE:  cpu time      0.1609: real time      0.1613
    --------------------------------------------
      LOOP:  cpu time      7.6155: real time      7.6360

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5532219E-04  (-0.3361140E-04)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3580254 magnetization      -0.0454496

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.04519740
  Ewald energy   TEWEN  =     -3502.79064944
  -Hartree energ DENC   =    -65940.73036492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48082710
  PAW double counting   =     84553.58667594   -91987.76690982
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.12018481
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01856695 eV

  energy without entropy =    -1009.01856695  energy(sigma->0) =    -1009.01856695


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




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


    POTLOK:  cpu time      0.4528: real time      0.4539
    SETDIJ:  cpu time      1.8940: real time      1.8987
    TRIAL :  cpu time      1.9485: real time      1.9542
    CORREC:  cpu time      3.2290: real time      3.2373
    CHARGE:  cpu time      0.1522: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      7.6774: real time      7.6981

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3160805E-04  (-0.3705323E-04)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3579421 magnetization      -0.0455267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.04519740
  Ewald energy   TEWEN  =     -3502.79064944
  -Hartree energ DENC   =    -65940.76626634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48163784
  PAW double counting   =     84553.74157073   -91987.93664528
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.07028506
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01859856 eV

  energy without entropy =    -1009.01859856  energy(sigma->0) =    -1009.01859856


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




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


    POTLOK:  cpu time      0.4424: real time      0.4435
    SETDIJ:  cpu time      1.8775: real time      1.8822
    TRIAL :  cpu time      1.9127: real time      1.9182
    CORREC:  cpu time      3.2591: real time      3.2676
    CHARGE:  cpu time      0.1564: real time      0.1568
    --------------------------------------------
      LOOP:  cpu time      7.6494: real time      7.6699

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2904244E-04  (-0.2481330E-04)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3577467 magnetization      -0.0455224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.04519740
  Ewald energy   TEWEN  =     -3502.79064944
  -Hartree energ DENC   =    -65940.76735601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48121997
  PAW double counting   =     84553.85938727   -91988.05445341
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.06881498
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01862760 eV

  energy without entropy =    -1009.01862760  energy(sigma->0) =    -1009.01862760


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




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


    POTLOK:  cpu time      0.4558: real time      0.4570
    SETDIJ:  cpu time      1.8665: real time      1.8711
    TRIAL :  cpu time      1.8470: real time      1.8522
    CORREC:  cpu time      3.2512: real time      3.2599
    CHARGE:  cpu time      0.1529: real time      0.1533
    --------------------------------------------
      LOOP:  cpu time      7.5745: real time      7.5947

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2177969E-04  (-0.2393380E-04)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3580553 magnetization      -0.0453979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.04519740
  Ewald energy   TEWEN  =     -3502.79064944
  -Hartree energ DENC   =    -65940.72432052
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.47933937
  PAW double counting   =     84553.89091497   -91988.06766580
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.12830696
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01864938 eV

  energy without entropy =    -1009.01864938  energy(sigma->0) =    -1009.01864938


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




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


    POTLOK:  cpu time      0.4443: real time      0.4455
    SETDIJ:  cpu time      1.8680: real time      1.8727
    TRIAL :  cpu time      1.8772: real time      1.8829
    CORREC:  cpu time      3.3169: real time      3.3262
    CHARGE:  cpu time      0.1664: real time      0.1668
    --------------------------------------------
      LOOP:  cpu time      7.6740: real time      7.6954

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1801392E-04  (-0.7676922E-05)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3581480 magnetization      -0.0453543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.04519740
  Ewald energy   TEWEN  =     -3502.79064944
  -Hartree energ DENC   =    -65940.75837705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48064629
  PAW double counting   =     84553.98142258   -91988.17993558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.07381319
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01866739 eV

  energy without entropy =    -1009.01866739  energy(sigma->0) =    -1009.01866739


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




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


    POTLOK:  cpu time      0.4645: real time      0.4656
    SETDIJ:  cpu time      1.8753: real time      1.8800
    TRIAL :  cpu time      1.8799: real time      1.8853
    CORREC:  cpu time      3.4294: real time      3.4386
    EDDIAG:  cpu time      0.5081: real time      0.5095
    CHARGE:  cpu time      0.1811: real time      0.1816
    --------------------------------------------
      LOOP:  cpu time      8.3396: real time      8.3620

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7667462E-05  (-0.8637529E-05)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3581775 magnetization      -0.0453516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.04519740
  Ewald energy   TEWEN  =     -3502.79064944
  -Hartree energ DENC   =    -65940.76078074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48083393
  PAW double counting   =     84553.99203324   -91988.19379170
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.06835935
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01867506 eV

  energy without entropy =    -1009.01867506  energy(sigma->0) =    -1009.01867506


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


  average scaling for gradient   0.1694


 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 -85.7391       2 -53.8109       3 -54.3177       4 -54.2251       5 -53.8623
       6 -51.8380       7 -51.9704       8 -51.9439       9 -52.2117      10-105.9931
      11-105.8877      12-105.3788      13-105.9158      14-105.4162      15-106.0217
      16-104.8982      17-105.6385      18-105.5127      19-105.6900      20-105.6445
      21-105.3579      22-105.2373      23-105.6614      24 -84.9536      25 -85.4711
      26 -85.1991      27 -86.0755      28 -85.4233      29 -85.3138      30 -85.0329
      31 -85.2314      32 -86.0706      33 -85.5780      34 -84.8832      35 -85.3328
      36 -85.0018      37 -85.4139      38-125.3530      39-125.4732      40-126.2020
      41-123.6107      42-125.3973      43-126.8882      44-125.2139      45-125.5777
      46-125.2892      47-125.6281      48-125.4711      49-124.0006      50-123.9560
      51-126.8508      52-124.5754      53-125.5589      54-125.2567      55-126.3212
      56-125.1574      57-125.5456      58-125.3424      59-123.7514      60-125.4147
      61-126.7572      62-123.8190      63-126.2727      64-125.3463      65-123.6709
      66-126.2367      67-123.8355      68-125.3105      69-125.4481      70-126.7930
      71-125.3511      72-125.0404      73-125.6436      74-125.1000      75-125.4804
      76-125.3148      77-125.0796      78-125.9424      79-125.9376      80-125.0337
      81-125.6661      82-125.6429      83-125.3817      84-125.2238      85-125.5893
      86-125.1537      87-125.0393      88-125.0960      89-125.2427      90-125.2892
      91-125.3925      92-125.3386      93-126.5854      94-125.1789      95-123.8201
      96-125.9212      97-125.4299      98-125.3230      99-124.0089     100-126.3289
     101-123.7277     102-126.2690     103-123.8221     104-125.3190     105-125.3011
     106-126.6762     107-125.9135     108-125.4425     109-125.3930
 
 
 
 E-fermi :   1.7811     XC(G=0):  -6.5023     alpha+bet : -5.9104

 Fermi energy:         1.7811294078

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2677      1.00000
      2    -140.1711      1.00000
      3    -139.8074      1.00000
      4    -139.7551      1.00000
      5    -138.1514      1.00000
      6    -137.9054      1.00000
      7    -137.8777      1.00000
      8    -137.7728      1.00000
      9    -112.9947      1.00000
     10    -106.8456      1.00000
     11    -106.8176      1.00000
     12    -106.7397      1.00000
     13    -106.7113      1.00000
     14    -106.5119      1.00000
     15    -106.4854      1.00000
     16    -106.4682      1.00000
     17    -106.4630      1.00000
     18    -106.3380      1.00000
     19    -106.2382      1.00000
     20    -106.2023      1.00000
     21    -106.1809      1.00000
     22    -106.0606      1.00000
     23    -105.7231      1.00000
     24     -94.5173      1.00000
     25     -94.4957      1.00000
     26     -94.4410      1.00000
     27     -94.4235      1.00000
     28     -94.4047      1.00000
     29     -94.3406      1.00000
     30     -94.0493      1.00000
     31     -94.0370      1.00000
     32     -93.9980      1.00000
     33     -93.9876      1.00000
     34     -93.9871      1.00000
     35     -93.9354      1.00000
     36     -92.4045      1.00000
     37     -92.3610      1.00000
     38     -92.3307      1.00000
     39     -92.1542      1.00000
     40     -92.1248      1.00000
     41     -92.1113      1.00000
     42     -92.0960      1.00000
     43     -92.0840      1.00000
     44     -92.0729      1.00000
     45     -92.0315      1.00000
     46     -91.9699      1.00000
     47     -91.9644      1.00000
     48     -68.9312      1.00000
     49     -68.8825      1.00000
     50     -68.8631      1.00000
     51     -66.5857      1.00000
     52     -66.5744      1.00000
     53     -66.5641      1.00000
     54     -66.5570      1.00000
     55     -66.5453      1.00000
     56     -66.5373      1.00000
     57     -66.4815      1.00000
     58     -66.4708      1.00000
     59     -66.4535      1.00000
     60     -66.4522      1.00000
     61     -66.4449      1.00000
     62     -66.4238      1.00000
     63     -66.2680      1.00000
     64     -66.2441      1.00000
     65     -66.2361      1.00000
     66     -66.2274      1.00000
     67     -66.2252      1.00000
     68     -66.2160      1.00000
     69     -66.2111      1.00000
     70     -66.2034      1.00000
     71     -66.1987      1.00000
     72     -66.1784      1.00000
     73     -66.1662      1.00000
     74     -66.1542      1.00000
     75     -66.0927      1.00000
     76     -66.0723      1.00000
     77     -66.0327      1.00000
     78     -65.9928      1.00000
     79     -65.9768      1.00000
     80     -65.9607      1.00000
     81     -65.9393      1.00000
     82     -65.9365      1.00000
     83     -65.9330      1.00000
     84     -65.9153      1.00000
     85     -65.8929      1.00000
     86     -65.8772      1.00000
     87     -65.8257      1.00000
     88     -65.7917      1.00000
     89     -65.7508      1.00000
     90     -65.4900      1.00000
     91     -65.4506      1.00000
     92     -65.4117      1.00000
     93     -25.6726      1.00000
     94     -25.3496      1.00000
     95     -25.0008      1.00000
     96     -24.9783      1.00000
     97     -24.9279      1.00000
     98     -24.8561      1.00000
     99     -24.7074      1.00000
    100     -24.6386      1.00000
    101     -24.6002      1.00000
    102     -24.4973      1.00000
    103     -24.3087      1.00000
    104     -24.2899      1.00000
    105     -24.2162      1.00000
    106     -24.1626      1.00000
    107     -23.9343      1.00000
    108     -23.3457      1.00000
    109     -23.3172      1.00000
    110     -23.1769      1.00000
    111     -23.1109      1.00000
    112     -22.9293      1.00000
    113     -22.9138      1.00000
    114     -22.8259      1.00000
    115     -22.6526      1.00000
    116     -22.6460      1.00000
    117     -22.6009      1.00000
    118     -22.5483      1.00000
    119     -22.5335      1.00000
    120     -22.4453      1.00000
    121     -22.3897      1.00000
    122     -22.3363      1.00000
    123     -22.3092      1.00000
    124     -22.2734      1.00000
    125     -22.2636      1.00000
    126     -22.2250      1.00000
    127     -22.1782      1.00000
    128     -22.1683      1.00000
    129     -22.1313      1.00000
    130     -22.1049      1.00000
    131     -22.0994      1.00000
    132     -22.0318      1.00000
    133     -22.0251      1.00000
    134     -22.0023      1.00000
    135     -21.9795      1.00000
    136     -21.9541      1.00000
    137     -21.9356      1.00000
    138     -21.9164      1.00000
    139     -21.9095      1.00000
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    519       9.9707      0.00000
    520      10.1044      0.00000
 Fermi energy:         1.7811294078

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2676      1.00000
      2    -140.1711      1.00000
      3    -139.8071      1.00000
      4    -139.7562      1.00000
      5    -138.1515      1.00000
      6    -137.9052      1.00000
      7    -137.8783      1.00000
      8    -137.7728      1.00000
      9    -113.1185      1.00000
     10    -106.8456      1.00000
     11    -106.8176      1.00000
     12    -106.7397      1.00000
     13    -106.7113      1.00000
     14    -106.5119      1.00000
     15    -106.4854      1.00000
     16    -106.4682      1.00000
     17    -106.4630      1.00000
     18    -106.3380      1.00000
     19    -106.2382      1.00000
     20    -106.2023      1.00000
     21    -106.1809      1.00000
     22    -106.0609      1.00000
     23    -105.7231      1.00000
     24     -94.5173      1.00000
     25     -94.4958      1.00000
     26     -94.4411      1.00000
     27     -94.4235      1.00000
     28     -94.4048      1.00000
     29     -94.3406      1.00000
     30     -94.0495      1.00000
     31     -94.0371      1.00000
     32     -93.9978      1.00000
     33     -93.9874      1.00000
     34     -93.9871      1.00000
     35     -93.9351      1.00000
     36     -92.4052      1.00000
     37     -92.3612      1.00000
     38     -92.3311      1.00000
     39     -92.1542      1.00000
     40     -92.1247      1.00000
     41     -92.1113      1.00000
     42     -92.0961      1.00000
     43     -92.0837      1.00000
     44     -92.0729      1.00000
     45     -92.0315      1.00000
     46     -91.9699      1.00000
     47     -91.9644      1.00000
     48     -69.0852      1.00000
     49     -69.0134      1.00000
     50     -68.9822      1.00000
     51     -66.5857      1.00000
     52     -66.5744      1.00000
     53     -66.5641      1.00000
     54     -66.5570      1.00000
     55     -66.5453      1.00000
     56     -66.5373      1.00000
     57     -66.4815      1.00000
     58     -66.4708      1.00000
     59     -66.4535      1.00000
     60     -66.4522      1.00000
     61     -66.4449      1.00000
     62     -66.4238      1.00000
     63     -66.2680      1.00000
     64     -66.2441      1.00000
     65     -66.2361      1.00000
     66     -66.2274      1.00000
     67     -66.2252      1.00000
     68     -66.2161      1.00000
     69     -66.2111      1.00000
     70     -66.2035      1.00000
     71     -66.1988      1.00000
     72     -66.1784      1.00000
     73     -66.1663      1.00000
     74     -66.1542      1.00000
     75     -66.0927      1.00000
     76     -66.0724      1.00000
     77     -66.0327      1.00000
     78     -65.9928      1.00000
     79     -65.9768      1.00000
     80     -65.9607      1.00000
     81     -65.9394      1.00000
     82     -65.9365      1.00000
     83     -65.9330      1.00000
     84     -65.9153      1.00000
     85     -65.8929      1.00000
     86     -65.8772      1.00000
     87     -65.8261      1.00000
     88     -65.7924      1.00000
     89     -65.7511      1.00000
     90     -65.4900      1.00000
     91     -65.4506      1.00000
     92     -65.4117      1.00000
     93     -25.6741      1.00000
     94     -25.3512      1.00000
     95     -25.0012      1.00000
     96     -24.9788      1.00000
     97     -24.9279      1.00000
     98     -24.8563      1.00000
     99     -24.7085      1.00000
    100     -24.6388      1.00000
    101     -24.6016      1.00000
    102     -24.4975      1.00000
    103     -24.3087      1.00000
    104     -24.2899      1.00000
    105     -24.2162      1.00000
    106     -24.1626      1.00000
    107     -23.9361      1.00000
    108     -23.3476      1.00000
    109     -23.3188      1.00000
    110     -23.1777      1.00000
    111     -23.1110      1.00000
    112     -22.9305      1.00000
    113     -22.9157      1.00000
    114     -22.8262      1.00000
    115     -22.6529      1.00000
    116     -22.6486      1.00000
    117     -22.6015      1.00000
    118     -22.5490      1.00000
    119     -22.5344      1.00000
    120     -22.4455      1.00000
    121     -22.3899      1.00000
    122     -22.3378      1.00000
    123     -22.3124      1.00000
    124     -22.2756      1.00000
    125     -22.2665      1.00000
    126     -22.2251      1.00000
    127     -22.1784      1.00000
    128     -22.1684      1.00000
    129     -22.1314      1.00000
    130     -22.1065      1.00000
    131     -22.1027      1.00000
    132     -22.0319      1.00000
    133     -22.0254      1.00000
    134     -22.0026      1.00000
    135     -21.9798      1.00000
    136     -21.9542      1.00000
    137     -21.9364      1.00000
    138     -21.9174      1.00000
    139     -21.9117      1.00000
    140     -21.8982      1.00000
    141     -21.8910      1.00000
    142     -21.8700      1.00000
    143     -21.8517      1.00000
    144     -21.8218      1.00000
    145     -21.7944      1.00000
    146     -21.7716      1.00000
    147     -21.7562      1.00000
    148     -21.7525      1.00000
    149     -21.7357      1.00000
    150     -21.7110      1.00000
    151     -21.6737      1.00000
    152     -21.6340      1.00000
    153     -21.0814      1.00000
    154     -20.7726      1.00000
    155     -20.7454      1.00000
    156     -20.5799      1.00000
    157     -20.3623      1.00000
    158     -20.0665      1.00000
    159     -20.0565      1.00000
    160     -20.0362      1.00000
    161     -20.0163      1.00000
    162     -20.0036      1.00000
    163     -19.8665      1.00000
    164     -19.7362      1.00000
    165     -14.1179      1.00000
    166     -13.3049      1.00000
    167     -13.2628      1.00000
    168     -13.1763      1.00000
    169     -13.0286      1.00000
    170     -12.5999      1.00000
    171     -12.1884      1.00000
    172     -12.1798      1.00000
    173     -12.0950      1.00000
    174     -12.0466      1.00000
    175     -11.8329      1.00000
    176     -11.7800      1.00000
    177     -11.7567      1.00000
    178     -11.5199      1.00000
    179     -11.3887      1.00000
    180     -10.8274      1.00000
    181     -10.8196      1.00000
    182     -10.7625      1.00000
    183     -10.7091      1.00000
    184     -10.4523      1.00000
    185     -10.2996      1.00000
    186     -10.2498      1.00000
    187     -10.1806      1.00000
    188     -10.1600      1.00000
    189     -10.1006      1.00000
    190     -10.0208      1.00000
    191      -9.9291      1.00000
    192      -9.8932      1.00000
    193      -9.8110      1.00000
    194      -9.7718      1.00000
    195      -9.6888      1.00000
    196      -9.6544      1.00000
    197      -9.5457      1.00000
    198      -9.5022      1.00000
    199      -9.4132      1.00000
    200      -9.3655      1.00000
    201      -9.3273      1.00000
    202      -9.2767      1.00000
    203      -9.1334      1.00000
    204      -9.1220      1.00000
    205      -9.0764      1.00000
    206      -9.0549      1.00000
    207      -8.9792      1.00000
    208      -8.9257      1.00000
    209      -8.8965      1.00000
    210      -8.8781      1.00000
    211      -8.8585      1.00000
    212      -8.8085      1.00000
    213      -8.7917      1.00000
    214      -8.7726      1.00000
    215      -8.7265      1.00000
    216      -8.6568      1.00000
    217      -8.6131      1.00000
    218      -8.5798      1.00000
    219      -8.5185      1.00000
    220      -8.4837      1.00000
    221      -8.4240      1.00000
    222      -8.3993      1.00000
    223      -8.2900      1.00000
    224      -8.2201      1.00000
    225      -7.9761      1.00000
    226      -7.8006      1.00000
    227      -7.6347      1.00000
    228      -7.6035      1.00000
    229      -7.4553      1.00000
    230      -7.4301      1.00000
    231      -7.3800      1.00000
    232      -7.2618      1.00000
    233      -7.1730      1.00000
    234      -7.1276      1.00000
    235      -7.0638      1.00000
    236      -7.0396      1.00000
    237      -6.9924      1.00000
    238      -6.9546      1.00000
    239      -6.8596      1.00000
    240      -6.8286      1.00000
    241      -6.7833      1.00000
    242      -6.7341      1.00000
    243      -6.6784      1.00000
    244      -6.6372      1.00000
    245      -6.6112      1.00000
    246      -6.5805      1.00000
    247      -6.5686      1.00000
    248      -6.5633      1.00000
    249      -6.5368      1.00000
    250      -6.5032      1.00000
    251      -6.4852      1.00000
    252      -6.4728      1.00000
    253      -6.4556      1.00000
    254      -6.4409      1.00000
    255      -6.3871      1.00000
    256      -6.3781      1.00000
    257      -6.3511      1.00000
    258      -6.3127      1.00000
    259      -6.3052      1.00000
    260      -6.2746      1.00000
    261      -6.2630      1.00000
    262      -6.2181      1.00000
    263      -6.2120      1.00000
    264      -6.1327      1.00000
    265      -6.0995      1.00000
    266      -6.0525      1.00000
    267      -5.9676      1.00000
    268      -5.8967      1.00000
    269      -5.8641      1.00000
    270      -5.8492      1.00000
    271      -5.8327      1.00000
    272      -5.8164      1.00000
    273      -5.8107      1.00000
    274      -5.7804      1.00000
    275      -5.7356      1.00000
    276      -5.6904      1.00000
    277      -5.6757      1.00000
    278      -5.5694      1.00000
    279      -5.5590      1.00000
    280      -5.5122      1.00000
    281      -5.5001      1.00000
    282      -5.4735      1.00000
    283      -5.4190      1.00000
    284      -5.4117      1.00000
    285      -5.3891      1.00000
    286      -5.3666      1.00000
    287      -5.3537      1.00000
    288      -5.3482      1.00000
    289      -5.3294      1.00000
    290      -5.3133      1.00000
    291      -5.2832      1.00000
    292      -5.2531      1.00000
    293      -5.2302      1.00000
    294      -5.2075      1.00000
    295      -5.1771      1.00000
    296      -5.1521      1.00000
    297      -5.1460      1.00000
    298      -5.1233      1.00000
    299      -5.1120      1.00000
    300      -5.0997      1.00000
    301      -5.0918      1.00000
    302      -5.0735      1.00000
    303      -5.0610      1.00000
    304      -5.0550      1.00000
    305      -5.0288      1.00000
    306      -4.9835      1.00000
    307      -4.9793      1.00000
    308      -4.9626      1.00000
    309      -4.9266      1.00000
    310      -4.8973      1.00000
    311      -4.8664      1.00000
    312      -4.7407      1.00000
    313      -4.7353      1.00000
    314      -4.7058      1.00000
    315      -4.6934      1.00000
    316      -4.6630      1.00000
    317      -4.6570      1.00000
    318      -4.6246      1.00000
    319      -4.5824      1.00000
    320      -4.5119      1.00000
    321      -4.4847      1.00000
    322      -4.3901      1.00000
    323      -4.3718      1.00000
    324      -4.3387      1.00000
    325      -4.3301      1.00000
    326      -4.3010      1.00000
    327      -4.2829      1.00000
    328      -4.2421      1.00000
    329      -4.2355      1.00000
    330      -4.1966      1.00000
    331      -4.1881      1.00000
    332      -4.1461      1.00000
    333      -4.1224      1.00000
    334      -4.1043      1.00000
    335      -4.0819      1.00000
    336      -4.0636      1.00000
    337      -4.0458      1.00000
    338      -4.0370      1.00000
    339      -4.0149      1.00000
    340      -3.9874      1.00000
    341      -3.9730      1.00000
    342      -3.9638      1.00000
    343      -3.9413      1.00000
    344      -3.9267      1.00000
    345      -3.9002      1.00000
    346      -3.8826      1.00000
    347      -3.8749      1.00000
    348      -3.8365      1.00000
    349      -3.8277      1.00000
    350      -3.7949      1.00000
    351      -3.7743      1.00000
    352      -3.7571      1.00000
    353      -3.7269      1.00000
    354      -3.7221      1.00000
    355      -3.6941      1.00000
    356      -3.6463      1.00000
    357      -3.6309      1.00000
    358      -3.6011      1.00000
    359      -3.5785      1.00000
    360      -3.5174      1.00000
    361      -3.4631      1.00000
    362      -3.4492      1.00000
    363      -3.4073      1.00000
    364      -3.3802      1.00000
    365      -3.3701      1.00000
    366      -3.3318      1.00000
    367      -3.3055      1.00000
    368      -3.2866      1.00000
    369      -3.2408      1.00000
    370      -3.0748      1.00000
    371      -2.8935      1.00000
    372      -2.8601      1.00000
    373      -2.8229      1.00000
    374      -2.7948      1.00000
    375      -2.7811      1.00000
    376      -2.7131      1.00000
    377      -2.6348      1.00000
    378      -2.6083      1.00000
    379      -2.5766      1.00000
    380      -2.3117      1.00000
    381       0.3278      1.00000
    382       0.3467      1.00000
    383       0.3586      1.00000
    384       0.3850      1.00000
    385       0.4209      1.00000
    386       1.4394      1.00000
    387       3.3566      0.00000
    388       4.0237      0.00000
    389       4.1138      0.00000
    390       4.4319      0.00000
    391       4.5133      0.00000
    392       4.6420      0.00000
    393       4.7617      0.00000
    394       4.9381      0.00000
    395       5.0150      0.00000
    396       5.1524      0.00000
    397       5.1803      0.00000
    398       5.2703      0.00000
    399       5.3697      0.00000
    400       5.4213      0.00000
    401       5.4689      0.00000
    402       5.5198      0.00000
    403       5.6132      0.00000
    404       5.6306      0.00000
    405       5.7091      0.00000
    406       5.8007      0.00000
    407       5.8993      0.00000
    408       5.9595      0.00000
    409       6.0561      0.00000
    410       6.1464      0.00000
    411       6.1973      0.00000
    412       6.2224      0.00000
    413       6.2778      0.00000
    414       6.3107      0.00000
    415       6.3540      0.00000
    416       6.3781      0.00000
    417       6.4581      0.00000
    418       6.4948      0.00000
    419       6.5675      0.00000
    420       6.5870      0.00000
    421       6.6460      0.00000
    422       6.6715      0.00000
    423       6.6980      0.00000
    424       6.7211      0.00000
    425       6.7396      0.00000
    426       6.7529      0.00000
    427       6.7743      0.00000
    428       6.8230      0.00000
    429       6.8458      0.00000
    430       6.8578      0.00000
    431       6.8655      0.00000
    432       6.8945      0.00000
    433       6.9056      0.00000
    434       6.9371      0.00000
    435       6.9569      0.00000
    436       6.9848      0.00000
    437       6.9937      0.00000
    438       7.0666      0.00000
    439       7.0771      0.00000
    440       7.1032      0.00000
    441       7.1157      0.00000
    442       7.1213      0.00000
    443       7.1604      0.00000
    444       7.2041      0.00000
    445       7.2219      0.00000
    446       7.2839      0.00000
    447       7.2975      0.00000
    448       7.3171      0.00000
    449       7.3796      0.00000
    450       7.3860      0.00000
    451       7.4217      0.00000
    452       7.4672      0.00000
    453       7.4820      0.00000
    454       7.5168      0.00000
    455       7.5298      0.00000
    456       7.5741      0.00000
    457       7.6133      0.00000
    458       7.6232      0.00000
    459       7.6790      0.00000
    460       7.6863      0.00000
    461       7.7014      0.00000
    462       7.7196      0.00000
    463       7.7323      0.00000
    464       7.7400      0.00000
    465       7.7680      0.00000
    466       7.8034      0.00000
    467       7.8335      0.00000
    468       7.8652      0.00000
    469       7.8962      0.00000
    470       7.9213      0.00000
    471       7.9292      0.00000
    472       7.9734      0.00000
    473       8.0365      0.00000
    474       8.0504      0.00000
    475       8.0821      0.00000
    476       8.1100      0.00000
    477       8.1228      0.00000
    478       8.1508      0.00000
    479       8.2270      0.00000
    480       8.2414      0.00000
    481       8.2627      0.00000
    482       8.2726      0.00000
    483       8.3214      0.00000
    484       8.3529      0.00000
    485       8.3578      0.00000
    486       8.4334      0.00000
    487       8.4714      0.00000
    488       8.5316      0.00000
    489       8.5593      0.00000
    490       8.5923      0.00000
    491       8.6499      0.00000
    492       8.6860      0.00000
    493       8.7035      0.00000
    494       8.7849      0.00000
    495       8.8211      0.00000
    496       8.8475      0.00000
    497       8.8858      0.00000
    498       8.9179      0.00000
    499       8.9432      0.00000
    500       8.9542      0.00000
    501       9.0182      0.00000
    502       9.0860      0.00000
    503       9.1323      0.00000
    504       9.1463      0.00000
    505       9.1970      0.00000
    506       9.2157      0.00000
    507       9.2544      0.00000
    508       9.3399      0.00000
    509       9.3829      0.00000
    510       9.4162      0.00000
    511       9.4810      0.00000
    512       9.5398      0.00000
    513       9.5718      0.00000
    514       9.6474      0.00000
    515       9.6607      0.00000
    516       9.7313      0.00000
    517       9.7749      0.00000
    518       9.8410      0.00000
    519       9.9142      0.00000
    520      10.0198      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
-79.930  15.854 -16.199   0.009  -0.009   0.027   0.009  -0.010
 15.854   3.755  -6.503  -0.001   0.002  -0.005  -0.001   0.003
-16.199  -6.503  15.853   0.015  -0.036   0.029   0.009  -0.020
  0.009  -0.001   0.015 -72.578   0.002  -0.001 -63.298  -0.004
 -0.009   0.002  -0.036   0.002 -72.572   0.008  -0.004 -63.281
  0.027  -0.005   0.029  -0.001   0.008 -72.573   0.003  -0.003
  0.009  -0.001   0.009 -63.298  -0.004   0.003 -55.253  -0.007
 -0.010   0.003  -0.020  -0.004 -63.281  -0.003  -0.007 -55.231
  0.025  -0.005   0.017   0.003  -0.003 -63.287   0.005  -0.010
  0.009  -0.000  -0.017   8.993   0.050  -0.035   5.378   0.055
 -0.018  -0.003   0.045   0.050   8.891   0.098   0.055   5.264
  0.026   0.001  -0.032  -0.035   0.098   8.937  -0.040   0.108
  0.002   0.019  -0.020   0.008  -0.007   0.006   0.005  -0.006
 -0.002  -0.026   0.030   0.012   0.007  -0.007   0.013   0.006
  0.006   0.023  -0.027   0.004   0.011   0.003   0.004   0.013
  0.001  -0.051   0.059  -0.007   0.022   0.001  -0.006   0.018
  0.005   0.015  -0.018   0.006  -0.006   0.010   0.007  -0.005
  0.028  -0.009  -0.047  -0.009   0.004  -0.003  -0.010   0.003
 -0.039   0.013   0.059  -0.004  -0.006   0.004  -0.002  -0.005
  0.030  -0.011  -0.052  -0.002  -0.003   0.001  -0.001  -0.001
 -0.079   0.026   0.117   0.004  -0.019   0.003   0.003  -0.015
  0.019  -0.007  -0.034  -0.001   0.003  -0.011   0.000   0.002
 -0.055  -0.026   0.013   0.025  -0.005   0.012   0.024  -0.004
  0.076   0.034  -0.017  -0.028   0.017  -0.005  -0.028   0.016
 -0.064  -0.030   0.016  -0.004  -0.033  -0.009  -0.004  -0.033
  0.150   0.066  -0.033  -0.005   0.036  -0.034  -0.004   0.033
 -0.042  -0.020   0.010  -0.012  -0.003   0.027  -0.012  -0.002
  0.003   0.001  -0.003   0.009  -0.007   0.013   0.007  -0.005
 -0.002  -0.002  -0.002  -0.023   0.024  -0.021  -0.016   0.017
  0.001   0.001   0.002   0.015  -0.024   0.007   0.011  -0.017
  0.001   0.000  -0.001   0.007   0.010   0.014   0.005   0.007
  0.003   0.003   0.004   0.007  -0.044   0.024   0.005  -0.031
 -0.002  -0.002  -0.001   0.005   0.018  -0.027   0.004   0.013
  0.000   0.000   0.001  -0.008  -0.002   0.009  -0.006  -0.001
 -0.006  -0.002  -0.003  -0.013   0.020  -0.019  -0.016   0.019
  0.005  -0.002   0.004   0.026  -0.054   0.042   0.035  -0.055
 -0.003   0.002  -0.003  -0.022   0.044  -0.025  -0.027   0.049
 -0.001   0.000  -0.002  -0.005  -0.004  -0.010  -0.009  -0.010
 -0.006   0.003  -0.006  -0.025   0.079  -0.056  -0.023   0.088
  0.005  -0.001   0.004   0.007  -0.043   0.039   0.001  -0.043
 -0.000   0.001  -0.000   0.004   0.005  -0.012   0.009   0.005
 pseudopotential strength for first ion, spin component:           2
-79.961  15.890 -16.199   0.003   0.010   0.014   0.002   0.009
 15.890   3.733  -6.566   0.002  -0.009   0.003   0.003  -0.009
-16.199  -6.566  15.478  -0.003   0.011  -0.004  -0.000   0.004
  0.003   0.002  -0.003 -72.683  -0.013  -0.002 -63.378  -0.012
  0.010  -0.009   0.011  -0.013 -72.658  -0.008  -0.012 -63.356
  0.014   0.003  -0.004  -0.002  -0.008 -72.660  -0.001  -0.008
  0.002   0.003  -0.000 -63.378  -0.012  -0.001 -55.318  -0.011
  0.009  -0.009   0.004  -0.012 -63.356  -0.008  -0.011 -55.298
  0.012   0.004  -0.001  -0.001  -0.008 -63.358  -0.000  -0.007
 -0.011  -0.007   0.022   8.916  -0.002  -0.007   5.298   0.002
  0.038   0.015  -0.045  -0.002   8.921   0.002   0.002   5.294
 -0.013  -0.012   0.031  -0.007   0.002   8.923  -0.009   0.010
 -0.000   0.004   0.010   0.007   0.000   0.001   0.007  -0.001
 -0.017  -0.000  -0.020   0.017  -0.002   0.000   0.014   0.000
  0.010   0.001   0.017  -0.000   0.017  -0.005   0.000   0.014
 -0.012  -0.003  -0.037   0.000   0.005   0.016  -0.001   0.008
  0.013  -0.001   0.013   0.002  -0.000   0.006   0.002  -0.001
  0.014   0.001  -0.032  -0.002  -0.007   0.007  -0.000  -0.005
 -0.001  -0.005   0.043  -0.017   0.010  -0.007  -0.017   0.009
  0.004   0.004  -0.034   0.003  -0.021   0.009   0.001  -0.021
 -0.018  -0.008   0.080  -0.007   0.013  -0.028  -0.005   0.011
 -0.003   0.004  -0.024   0.002  -0.005  -0.000  -0.000  -0.004
 -0.021  -0.014   0.005  -0.007   0.011  -0.016  -0.008   0.011
  0.011   0.018  -0.009   0.022  -0.018   0.011   0.020  -0.019
 -0.011  -0.015   0.006  -0.003   0.029  -0.008  -0.003   0.028
  0.034   0.034  -0.014   0.011  -0.030   0.039   0.011  -0.031
 -0.003  -0.010   0.005  -0.002   0.009  -0.010  -0.002   0.009
  0.004   0.001  -0.011   0.003   0.002   0.003   0.002   0.001
 -0.006  -0.000   0.017  -0.005  -0.001  -0.001  -0.003  -0.002
  0.004   0.000  -0.011   0.003  -0.002  -0.003   0.002  -0.000
  0.001   0.000  -0.003   0.004   0.004   0.005   0.002   0.003
  0.007   0.000  -0.022  -0.003  -0.002  -0.001  -0.002   0.001
 -0.005  -0.000   0.014   0.005  -0.001  -0.004   0.003  -0.001
  0.000   0.000  -0.001  -0.004   0.000   0.003  -0.002   0.000
 -0.006  -0.006  -0.000  -0.008  -0.011  -0.000  -0.008  -0.009
  0.005   0.007   0.002   0.009   0.021  -0.006   0.011   0.016
 -0.003  -0.005  -0.001  -0.008  -0.004   0.017  -0.009  -0.001
 -0.001  -0.002   0.000  -0.011  -0.016  -0.014  -0.011  -0.015
 -0.006  -0.009  -0.002   0.017  -0.015   0.019   0.015  -0.008
  0.005   0.006   0.001  -0.021   0.012   0.002  -0.019   0.009
 -0.000  -0.001   0.000   0.009  -0.003  -0.008   0.009  -0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.000  -0.000   0.001  -0.000   0.000  -0.001  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001
  0.005   1.100  -0.001   0.039  -0.084   0.029  -0.042   0.090  -0.031   0.002  -0.004   0.002  -0.098   0.130  -0.113   0.247
  0.005  -0.001   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  -0.000
  0.000   0.039  -0.001   2.114  -0.205   0.166  -0.139   0.219  -0.177   0.005  -0.005   0.004   0.008   0.003   0.014  -0.038
 -0.000  -0.084   0.002  -0.205   2.527  -0.381   0.219  -0.579   0.407  -0.005   0.016  -0.010  -0.027   0.045  -0.013   0.080
  0.001   0.029  -0.002   0.166  -0.381   2.338  -0.177   0.407  -0.378   0.004  -0.010   0.011   0.050  -0.036   0.028  -0.063
 -0.000  -0.042   0.001  -0.139   0.219  -0.177   0.170  -0.234   0.188  -0.004   0.006  -0.005  -0.009  -0.003  -0.015   0.041
  0.000   0.090  -0.002   0.219  -0.579   0.407  -0.234   0.639  -0.434   0.006  -0.017   0.011   0.029  -0.049   0.014  -0.087
 -0.001  -0.031   0.002  -0.177   0.407  -0.378   0.188  -0.434   0.425  -0.005   0.011  -0.011  -0.054   0.039  -0.030   0.069
 -0.000   0.002  -0.000   0.005  -0.005   0.004  -0.004   0.006  -0.005   0.000  -0.000   0.000  -0.000   0.001   0.001  -0.001
  0.000  -0.004   0.000  -0.005   0.016  -0.010   0.006  -0.017   0.011  -0.000   0.000  -0.000  -0.001   0.001   0.000   0.003
 -0.000   0.002  -0.000   0.004  -0.010   0.011  -0.005   0.011  -0.011   0.000  -0.000   0.000   0.001  -0.001   0.001  -0.002
 -0.000  -0.098   0.000   0.008  -0.027   0.050  -0.009   0.029  -0.054  -0.000  -0.001   0.001   1.994   0.012  -0.013   0.025
  0.000   0.130  -0.000   0.003   0.045  -0.036  -0.003  -0.049   0.039   0.001   0.001  -0.001   0.012   1.983   0.017  -0.040
 -0.000  -0.113   0.000   0.014  -0.013   0.028  -0.015   0.014  -0.030   0.001   0.000   0.001  -0.013   0.017   1.991   0.033
  0.001   0.247  -0.000  -0.038   0.080  -0.063   0.041  -0.087   0.069  -0.001   0.003  -0.002   0.025  -0.040   0.033   1.930
 -0.000  -0.076   0.000   0.035  -0.027   0.012  -0.039   0.030  -0.013   0.002  -0.001  -0.000  -0.006   0.011  -0.012   0.023
 -0.000   0.010   0.000  -0.011   0.015  -0.016   0.012  -0.016   0.017  -0.000   0.000  -0.000  -0.010   0.001   0.002  -0.000
  0.000  -0.011  -0.000   0.014  -0.023   0.017  -0.016   0.025  -0.018   0.000  -0.001   0.000   0.001  -0.010  -0.001   0.002
 -0.000   0.008   0.000  -0.005   0.024  -0.010   0.006  -0.027   0.011  -0.000   0.001  -0.000   0.002  -0.001  -0.013  -0.002
  0.001  -0.021  -0.000   0.017  -0.045   0.039  -0.019   0.049  -0.043   0.000  -0.001   0.001  -0.000   0.002  -0.002  -0.008
 -0.000   0.005   0.000  -0.004   0.012  -0.014   0.004  -0.013   0.015  -0.000   0.000  -0.000  -0.000  -0.001   0.002  -0.001
 -0.000   0.001   0.000  -0.002   0.002  -0.002   0.002  -0.002   0.002  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.001  -0.000   0.002  -0.003   0.002  -0.002   0.003  -0.003   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.001   0.000  -0.001   0.004  -0.001   0.001  -0.004   0.002  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.003  -0.000   0.002  -0.007   0.006  -0.003   0.007  -0.006   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.001   0.000  -0.000   0.002  -0.002   0.001  -0.002   0.002  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.001   0.000   0.000  -0.005   0.006  -0.009   0.004  -0.006   0.006  -0.000   0.000  -0.000   0.003   0.001   0.002   0.000
  0.001  -0.003  -0.000   0.013  -0.017   0.016  -0.009   0.015  -0.013   0.000  -0.000   0.000  -0.004   0.002  -0.001   0.001
 -0.001   0.002   0.000  -0.007   0.014  -0.006   0.005  -0.011   0.007  -0.000   0.000  -0.000  -0.002  -0.006   0.001  -0.000
 -0.000   0.000   0.000  -0.004  -0.002  -0.008   0.003  -0.001   0.006  -0.000   0.000  -0.000  -0.002  -0.001  -0.004  -0.002
 -0.001   0.004   0.000  -0.007   0.027  -0.017   0.007  -0.022   0.015  -0.000   0.001  -0.000   0.001  -0.000   0.002  -0.006
  0.001  -0.002  -0.000   0.001  -0.013   0.015  -0.003   0.011  -0.011   0.000  -0.000   0.000  -0.000  -0.001  -0.001   0.002
 -0.000   0.000   0.000   0.003   0.001  -0.003  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.002  -0.001   0.000   0.001
 -0.000   0.000   0.000  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.002  -0.002   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   0.002  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.003  -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  -0.000  -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   0.001  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001
 -0.000  -0.611   0.001  -0.153   0.363  -0.254   0.167  -0.396   0.277  -0.005   0.011  -0.008  -0.069   0.107  -0.098   0.208
  0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.001  -0.001   0.001  -0.002
 -0.000  -0.153   0.000  -0.042   0.077  -0.058   0.043  -0.087   0.065  -0.001   0.002  -0.002  -0.045   0.070  -0.002   0.031
  0.001   0.363  -0.001   0.077  -0.190   0.129  -0.087   0.211  -0.147   0.002  -0.006   0.004   0.022  -0.057   0.088  -0.105
 -0.001  -0.254   0.000  -0.058   0.129  -0.105   0.065  -0.147   0.116  -0.002   0.004  -0.003  -0.042   0.028  -0.005   0.111
  0.000   0.167  -0.000   0.043  -0.087   0.065  -0.044   0.098  -0.073   0.001  -0.003   0.002   0.049  -0.076   0.002  -0.034
 -0.001  -0.396   0.001  -0.087   0.211  -0.147   0.098  -0.234   0.167  -0.003   0.007  -0.005  -0.024   0.062  -0.096   0.114
  0.001   0.277  -0.001   0.065  -0.147   0.116  -0.073   0.167  -0.127   0.002  -0.005   0.004   0.046  -0.031   0.006  -0.121
 -0.000  -0.005   0.000  -0.001   0.002  -0.002   0.001  -0.003   0.002  -0.000   0.000  -0.000  -0.002   0.003  -0.000   0.001
  0.000   0.011  -0.000   0.002  -0.006   0.004  -0.003   0.007  -0.005   0.000  -0.000   0.000   0.001  -0.002   0.003  -0.004
 -0.000  -0.008   0.000  -0.002   0.004  -0.003   0.002  -0.005   0.004  -0.000   0.000  -0.000  -0.002   0.001  -0.000   0.004
 -0.000  -0.069   0.001  -0.045   0.022  -0.042   0.049  -0.024   0.046  -0.002   0.001  -0.002  -0.002   0.010  -0.011   0.020
  0.000   0.107  -0.001   0.070  -0.057   0.028  -0.076   0.062  -0.031   0.003  -0.002   0.001   0.010  -0.011   0.016  -0.032
 -0.000  -0.098   0.001  -0.002   0.088  -0.005   0.002  -0.096   0.006  -0.000   0.003  -0.000  -0.011   0.016  -0.009   0.030
  0.001   0.208  -0.002   0.031  -0.105   0.111  -0.034   0.114  -0.121   0.001  -0.004   0.004   0.020  -0.032   0.030  -0.056
 -0.000  -0.064   0.000   0.009   0.023  -0.053  -0.010  -0.025   0.057   0.000   0.001  -0.002  -0.006   0.010  -0.009   0.017
 -0.000   0.005  -0.000   0.001  -0.002   0.002  -0.001   0.002  -0.002   0.000  -0.000   0.000  -0.004   0.002   0.003  -0.001
  0.000  -0.007   0.000  -0.002   0.004  -0.003   0.002  -0.004   0.003  -0.000   0.000  -0.000   0.002  -0.005  -0.001   0.004
 -0.000   0.007  -0.000   0.001  -0.004   0.002  -0.001   0.004  -0.002   0.000  -0.000   0.000   0.003  -0.001  -0.007  -0.003
  0.001  -0.014   0.000  -0.003   0.008  -0.006   0.003  -0.008   0.006  -0.000   0.000  -0.000  -0.001   0.004  -0.003   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   0.001  -0.003   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  -0.001  -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  -0.001   0.000  -0.000   0.000
  0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001
 -0.001  -0.002   0.000  -0.000   0.001  -0.000   0.000  -0.001   0.001  -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   0.003  -0.000  -0.001  -0.002  -0.000  -0.001   0.002  -0.001   0.000  -0.000   0.000   0.004  -0.001   0.000  -0.001
 -0.001  -0.004   0.000   0.002   0.002  -0.000   0.001  -0.003   0.002  -0.000   0.000  -0.000  -0.005   0.004  -0.001   0.004
  0.001   0.003  -0.000  -0.002   0.001   0.002  -0.001   0.002  -0.001   0.000  -0.000   0.000  -0.000  -0.006   0.003  -0.001
  0.000   0.002  -0.000  -0.001  -0.003  -0.002  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.001  -0.002  -0.006  -0.003
  0.001   0.005  -0.000   0.002   0.001   0.001  -0.002   0.004  -0.003   0.000  -0.000   0.000   0.000  -0.001   0.005  -0.008
 -0.001  -0.003   0.000  -0.003   0.001   0.002   0.001  -0.002   0.002  -0.000   0.000  -0.000  -0.001  -0.001  -0.001   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  -0.002   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.001  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000
  0.000   0.000   0.000   0.000   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   0.001   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  -0.000  -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      0.0082: real time      0.0082
    FORNL :  cpu time      0.2916: real time      0.2925
    STRESS:  cpu time      2.7991: real time      2.8067
    FORCOR:  cpu time      0.4925: real time      0.4938
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   962.04520   962.04520   962.04520
  Ewald   -1132.59035   463.13431 -2833.67227  1933.81259  -566.48320  1170.93720
  Hartree 22065.52475 23495.45696 20379.77183  1767.40200  -500.89585  1164.81068
  E(xc)   -4580.98722 -4581.19431 -4580.18278     0.33601    -0.16802     0.25342
  Local  -36287.84203-39317.02098-32900.53579 -3699.82486  1067.64836 -2341.15591
  n-local   424.51738   430.03902   416.14340    -3.18033    10.28326     3.44284
  augment  3760.75660  3761.47682  3761.95211     0.20213     0.36707     2.18026
  Kinetic 14788.53954 14786.03062 14794.37844     1.19938   -10.79207    -0.47522
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03613    -0.03235    -0.09987    -0.05307    -0.04044    -0.00673
  in kB      -0.02433    -0.02178    -0.06725    -0.03574    -0.02723    -0.00453
  external pressure =       -0.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2379.35
      direct lattice vectors                 reciprocal lattice vectors
    13.711718813  0.056223820  0.034149807     0.072759380  0.041944136 -0.000422408
    -6.812339648 11.817588664  0.040100771    -0.000345054  0.084422238 -0.000446599
     0.040278638  0.077661865 14.649590148    -0.000168666 -0.000328868  0.068263503

  length of vectors
    13.711876609 13.640563822 14.649851372     0.083984620  0.084424124  0.068264503


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.425E+03 0.151E+03 -.147E+04   -.428E+03 -.153E+03 0.148E+04   0.254E+01 0.215E+01 -.601E+01
   -.189E+03 0.154E+03 -.229E+03   0.192E+03 -.148E+03 0.230E+03   -.329E+01 -.603E+01 -.136E+01
   -.306E+03 0.318E+03 -.256E+02   0.311E+03 -.312E+03 0.269E+02   -.432E+01 -.662E+01 -.136E+01
   0.263E+03 -.123E+03 0.136E+03   -.268E+03 0.115E+03 -.138E+03   0.499E+01 0.773E+01 0.180E+01
   0.234E+03 -.174E+03 0.253E+03   -.237E+03 0.168E+03 -.254E+03   0.381E+01 0.571E+01 0.103E+01
   0.194E+03 -.217E+03 0.223E+03   -.196E+03 0.209E+03 -.221E+03   0.212E+01 0.750E+01 -.234E+01
   0.331E+03 -.956E+02 0.289E+03   -.334E+03 0.899E+02 -.287E+03   0.314E+01 0.567E+01 -.246E+01
   -.263E+03 0.793E+02 -.281E+03   0.266E+03 -.736E+02 0.279E+03   -.300E+01 -.566E+01 0.231E+01
   -.499E+03 0.191E+03 -.179E+02   0.505E+03 -.185E+03 0.161E+02   -.550E+01 -.545E+01 0.179E+01
   -.182E+03 -.131E+03 0.904E+02   0.181E+03 0.129E+03 -.896E+02   0.407E+00 0.176E+01 -.884E+00
   0.254E+03 -.436E+02 0.103E+03   -.254E+03 0.431E+02 -.103E+03   -.865E-01 0.530E+00 -.343E+00
   -.480E+02 0.179E+03 0.114E+03   0.442E+02 -.182E+03 -.117E+03   0.387E+01 0.306E+01 0.330E+01
   -.283E+03 0.338E+02 -.133E+03   0.283E+03 -.330E+02 0.132E+03   0.443E+00 -.834E+00 0.812E+00
   0.608E+02 -.196E+03 -.127E+03   -.569E+02 0.200E+03 0.131E+03   -.400E+01 -.319E+01 -.373E+01
   0.186E+03 0.139E+03 -.107E+03   -.185E+03 -.138E+03 0.106E+03   -.648E+00 -.130E+01 0.118E+01
   -.161E+03 0.264E+03 0.178E+03   0.156E+03 -.261E+03 -.181E+03   0.536E+01 -.299E+01 0.258E+01
   -.171E+03 -.202E+03 0.239E+03   0.175E+03 0.199E+03 -.231E+03   -.369E+01 0.343E+01 -.802E+01
   -.274E+03 -.131E+03 0.325E+03   0.276E+03 0.132E+03 -.319E+03   -.150E+01 -.670E+00 -.657E+01
   0.309E+02 0.355E+03 0.273E+03   -.329E+02 -.347E+03 -.275E+03   0.193E+01 -.813E+01 0.144E+01
   -.186E+02 -.300E+03 -.266E+03   0.200E+02 0.292E+03 0.267E+03   -.147E+01 0.820E+01 -.142E+01
   0.200E+03 0.120E+03 -.309E+03   -.203E+03 -.119E+03 0.302E+03   0.257E+01 -.840E+00 0.720E+01
   -.152E+02 -.498E+03 0.105E+02   0.202E+02 0.499E+03 -.677E+01   -.501E+01 -.848E+00 -.372E+01
   0.343E+03 0.180E+03 -.171E+03   -.347E+03 -.177E+03 0.163E+03   0.431E+01 -.326E+01 0.830E+01
   -.222E+02 -.102E+03 -.756E+02   0.226E+02 0.102E+03 0.759E+02   -.425E+00 -.377E+00 -.271E+00
   -.125E+02 -.117E+03 -.135E+03   0.128E+02 0.115E+03 0.140E+03   -.341E+00 0.158E+01 -.464E+01
   0.121E+03 0.333E+02 -.122E+03   -.124E+03 -.337E+02 0.119E+03   0.352E+01 0.435E+00 0.248E+01
   0.170E+03 0.715E+02 -.342E+02   -.172E+03 -.698E+02 0.303E+02   0.268E+01 -.179E+01 0.403E+01
   0.111E+03 -.946E+01 -.536E+02   -.110E+03 0.113E+02 0.508E+02   -.177E+01 -.194E+01 0.292E+01
   0.414E+02 -.195E+03 -.477E+02   -.407E+02 0.194E+03 0.517E+02   -.647E+00 0.825E+00 -.419E+01
   -.936E+02 0.698E+02 -.736E+02   0.931E+02 -.694E+02 0.733E+02   0.508E+00 -.417E+00 0.314E+00
   0.260E+02 0.135E+03 0.102E+03   -.271E+02 -.134E+03 -.106E+03   0.105E+01 -.855E+00 0.430E+01
   -.139E+03 0.820E+00 0.676E+02   0.141E+03 -.267E+01 -.635E+02   -.242E+01 0.194E+01 -.420E+01
   0.991E+01 0.140E+03 0.140E+03   -.103E+02 -.139E+03 -.145E+03   0.433E+00 -.133E+01 0.447E+01
   0.130E+02 0.937E+02 0.611E+02   -.132E+02 -.942E+02 -.616E+02   0.189E+00 0.562E+00 0.523E+00
   -.146E+03 -.518E+02 0.129E+03   0.149E+03 0.518E+02 -.127E+03   -.361E+01 -.526E-01 -.181E+01
   0.901E+02 -.618E+02 0.630E+02   -.895E+02 0.614E+02 -.629E+02   -.593E+00 0.400E+00 -.129E+00
   -.105E+03 0.532E+01 0.484E+02   0.104E+03 -.718E+01 -.456E+02   0.182E+01 0.195E+01 -.290E+01
   -.165E+03 0.176E+02 -.221E+03   0.168E+03 -.423E+02 0.236E+03   -.270E+01 0.247E+02 -.155E+02
   -.140E+03 0.492E+01 -.305E+03   0.141E+03 -.337E+02 0.321E+03   -.112E+01 0.288E+02 -.156E+02
   0.171E+03 -.139E+03 -.344E+03   -.163E+03 0.152E+03 0.369E+03   -.771E+01 -.124E+02 -.254E+02
   -.290E+03 -.418E+02 0.237E+03   0.312E+03 0.434E+02 -.243E+03   -.215E+02 -.163E+01 0.661E+01
   0.172E+03 -.170E+02 0.249E+03   -.177E+03 0.451E+02 -.262E+03   0.509E+01 -.281E+02 0.124E+02
   0.185E+03 -.203E+02 -.177E+03   -.175E+03 0.347E+02 0.197E+03   -.998E+01 -.144E+02 -.202E+02
   -.801E+02 -.132E+03 0.119E+03   0.107E+03 0.122E+03 -.120E+03   -.274E+02 0.100E+02 0.129E+01
   0.489E+02 -.204E+03 -.259E+03   -.282E+02 0.220E+03 0.281E+03   -.207E+02 -.152E+02 -.222E+02
   0.158E+03 -.204E+02 0.204E+03   -.161E+03 0.450E+02 -.219E+03   0.313E+01 -.247E+02 0.148E+02
   0.116E+03 0.147E+02 0.308E+03   -.116E+03 0.132E+02 -.323E+03   0.339E+00 -.280E+02 0.151E+02
   -.238E+02 -.433E+02 -.147E+03   0.288E+02 0.150E+02 0.159E+03   -.501E+01 0.284E+02 -.115E+02
   -.193E+03 0.234E+02 0.202E+03   0.212E+03 -.207E+02 -.203E+03   -.194E+02 -.270E+01 0.122E+01
   0.215E+03 -.123E+02 -.182E+03   -.234E+03 0.966E+01 0.183E+03   0.196E+02 0.263E+01 -.827E+00
   -.156E+03 0.168E+03 0.261E+03   0.145E+03 -.182E+03 -.282E+03   0.104E+02 0.140E+02 0.212E+02
   0.443E+02 -.813E+02 -.119E+02   -.602E+02 0.823E+02 0.151E+02   0.160E+02 -.966E+00 -.316E+01
   -.511E+02 0.199E+03 0.249E+03   0.302E+02 -.215E+03 -.270E+03   0.210E+02 0.159E+02 0.213E+02
   0.776E+02 0.130E+03 -.128E+03   -.104E+03 -.120E+03 0.130E+03   0.269E+02 -.103E+02 -.155E+01
   -.173E+03 0.119E+03 0.349E+03   0.165E+03 -.130E+03 -.374E+03   0.799E+01 0.110E+02 0.252E+02
   -.214E+03 -.278E+03 0.814E+02   0.209E+03 0.308E+03 -.728E+02   0.561E+01 -.301E+02 -.854E+01
   -.160E+03 -.296E+03 0.254E+02   0.152E+03 0.329E+03 -.199E+02   0.789E+01 -.328E+02 -.550E+01
   0.374E+03 -.610E+02 -.489E+02   -.401E+03 0.471E+02 0.630E+02   0.275E+02 0.139E+02 -.141E+02
   -.315E+03 0.296E+03 -.114E+03   0.327E+03 -.306E+03 0.125E+03   -.127E+02 0.108E+02 -.117E+02
   -.770E+02 -.348E+03 0.148E+03   0.619E+02 0.378E+03 -.148E+03   0.151E+02 -.299E+02 -.413E+00
   0.416E+03 -.172E+03 0.876E+01   -.443E+03 0.172E+03 0.749E+01   0.275E+02 -.333E+00 -.163E+02
   -.177E+03 0.220E+03 -.184E+03   0.185E+03 -.230E+03 0.195E+03   -.856E+01 0.979E+01 -.116E+02
   0.411E+03 -.197E+03 0.720E+02   -.443E+03 0.194E+03 -.625E+02   0.316E+02 0.330E+01 -.947E+01
   -.619E+02 0.289E+03 0.452E+02   0.831E+02 -.295E+03 -.301E+02   -.213E+02 0.545E+01 -.151E+02
   0.156E+03 -.357E+03 0.186E+03   -.166E+03 0.368E+03 -.198E+03   0.101E+02 -.111E+02 0.120E+02
   -.381E+03 0.202E+03 -.643E+02   0.411E+03 -.199E+03 0.531E+02   -.307E+02 -.258E+01 0.113E+02
   0.201E+03 -.236E+03 0.170E+03   -.210E+03 0.246E+03 -.182E+03   0.889E+01 -.101E+02 0.116E+02
   0.562E+02 -.264E+03 -.547E+02   -.771E+02 0.269E+03 0.395E+02   0.210E+02 -.493E+01 0.152E+02
   -.407E+03 0.294E+02 0.101E+02   0.434E+03 -.130E+02 -.208E+02   -.276E+02 -.165E+02 0.107E+02
   -.410E+03 0.248E+03 0.550E+01   0.438E+03 -.248E+03 -.201E+02   -.282E+02 -.270E+00 0.146E+02
   0.166E+03 0.312E+03 -.111E+03   -.152E+03 -.342E+03 0.111E+03   -.144E+02 0.298E+02 0.477E+00
   0.170E+03 0.270E+03 -.123E+03   -.162E+03 -.300E+03 0.117E+03   -.790E+01 0.307E+02 0.618E+01
   0.171E+03 0.321E+03 -.295E+02   -.164E+03 -.354E+03 0.233E+02   -.728E+01 0.332E+02 0.621E+01
   0.621E+02 -.135E+03 -.323E+03   -.402E+02 0.140E+03 0.347E+03   -.220E+02 -.541E+01 -.240E+02
   0.478E+02 -.218E+03 -.365E+03   -.243E+02 0.230E+03 0.386E+03   -.236E+02 -.121E+02 -.204E+02
   0.687E+02 0.955E+02 -.344E+03   -.799E+02 -.744E+02 0.361E+03   0.113E+02 -.212E+02 -.177E+02
   -.598E+02 0.263E+03 0.340E+03   0.363E+02 -.278E+03 -.364E+03   0.236E+02 0.148E+02 0.238E+02
   -.103E+03 -.103E+03 0.263E+03   0.117E+03 0.807E+02 -.277E+03   -.139E+02 0.227E+02 0.136E+02
   0.188E+03 0.158E+03 -.208E+03   -.202E+03 -.135E+03 0.221E+03   0.138E+02 -.228E+02 -.130E+02
   -.631E+02 0.126E+03 0.307E+03   0.419E+02 -.132E+03 -.332E+03   0.213E+02 0.621E+01 0.247E+02
   0.135E+03 0.123E+03 -.208E+03   -.154E+03 -.108E+03 0.220E+03   0.196E+02 -.151E+02 -.115E+02
   -.127E+03 -.120E+03 0.197E+03   0.147E+03 0.104E+03 -.208E+03   -.197E+02 0.152E+02 0.110E+02
   -.981E+02 -.104E+03 0.382E+03   0.109E+03 0.839E+02 -.404E+03   -.109E+02 0.206E+02 0.223E+02
   0.886E+02 -.411E+03 -.248E+03   -.661E+02 0.427E+03 0.272E+03   -.226E+02 -.159E+02 -.237E+02
   -.445E+02 0.247E+03 0.362E+03   0.207E+02 -.259E+03 -.382E+03   0.239E+02 0.114E+02 0.200E+02
   0.222E+03 -.956E+02 0.398E+03   -.234E+03 0.932E+02 -.420E+03   0.121E+02 0.233E+01 0.221E+02
   -.186E+03 0.687E+02 -.399E+03   0.196E+03 -.666E+02 0.418E+03   -.102E+02 -.203E+01 -.195E+02
   0.211E+03 -.731E+02 0.395E+03   -.220E+03 0.703E+02 -.414E+03   0.978E+01 0.275E+01 0.188E+02
   0.173E+03 -.106E+02 0.273E+03   -.169E+03 0.310E+02 -.296E+03   -.389E+01 -.204E+02 0.222E+02
   -.183E+03 0.154E+02 -.288E+03   0.179E+03 -.353E+02 0.310E+03   0.429E+01 0.200E+02 -.222E+02
   -.347E+03 0.204E+03 -.282E+03   0.360E+03 -.204E+03 0.302E+03   -.130E+02 -.659E+00 -.202E+02
   0.124E+03 -.243E+03 -.910E+02   -.129E+03 0.256E+03 0.705E+02   0.463E+01 -.135E+02 0.206E+02
   0.144E+03 -.270E+03 -.224E+03   -.150E+03 0.286E+03 0.217E+03   0.617E+01 -.162E+02 0.724E+01
   0.983E+02 0.278E+03 -.870E+02   -.989E+02 -.295E+03 0.614E+02   0.616E+00 0.171E+02 0.256E+02
   -.472E+03 0.252E+02 0.576E+02   0.495E+03 -.307E+02 -.648E+02   -.238E+02 0.550E+01 0.717E+01
   0.197E+03 0.374E+03 0.274E+02   -.203E+03 -.401E+03 -.507E+02   0.581E+01 0.264E+02 0.234E+02
   0.106E+03 0.275E+03 -.285E+02   -.106E+03 -.298E+03 0.531E+01   -.253E+00 0.228E+02 0.232E+02
   -.374E+03 0.677E+02 -.916E+02   0.399E+03 -.749E+02 0.731E+02   -.252E+02 0.726E+01 0.186E+02
   -.429E+03 -.110E+02 0.182E+03   0.444E+03 0.126E+02 -.191E+03   -.145E+02 -.161E+01 0.845E+01
   0.119E+03 -.352E+03 -.140E+03   -.118E+03 0.371E+03 0.131E+03   -.344E+00 -.188E+02 0.842E+01
   0.405E+03 -.883E+02 -.127E+03   -.424E+03 0.926E+02 0.134E+03   0.185E+02 -.438E+01 -.755E+01
   -.767E+02 0.310E+03 0.175E+03   0.767E+02 -.328E+03 -.167E+03   0.567E-01 0.177E+02 -.814E+01
   0.531E+03 -.477E+02 -.460E+02   -.554E+03 0.529E+02 0.535E+02   0.235E+02 -.524E+01 -.758E+01
   0.370E+03 -.566E+02 0.783E+02   -.395E+03 0.635E+02 -.601E+02   0.250E+02 -.694E+01 -.182E+02
   -.129E+03 0.237E+03 0.776E+02   0.132E+03 -.250E+03 -.575E+02   -.306E+01 0.134E+02 -.202E+02
   -.159E+03 0.332E+03 0.248E+03   0.166E+03 -.349E+03 -.241E+03   -.737E+01 0.172E+02 -.762E+01
   -.183E+03 -.307E+03 -.113E+02   0.188E+03 0.333E+03 0.352E+02   -.514E+01 -.261E+02 -.239E+02
   -.102E+03 -.289E+03 0.157E+02   0.102E+03 0.313E+03 0.687E+01   -.498E+00 -.238E+02 -.227E+02
   -.160E+03 -.272E+03 0.138E+03   0.162E+03 0.282E+03 -.112E+03   -.198E+01 -.104E+02 -.255E+02
 -----------------------------------------------------------------------------------------------
   0.311E+01 0.304E+01 -.716E+00   -.128E-11 -.284E-12 0.209E-11   -.319E+01 -.303E+01 0.542E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.44142      4.37926      8.39415         0.022890      0.011847     -0.002652
      1.55463      5.24493     11.35144        -0.009789     -0.001851      0.009101
      8.43397      1.27289      6.43182         0.016830      0.011325     -0.000394
     -1.50017     10.68248      8.27107        -0.007866      0.005075     -0.002833
      5.37492      6.71129      3.32382        -0.010046      0.006630     -0.003801
     -2.99884      8.01112      8.15985         0.006528      0.014803     -0.004581
      3.75405      4.06657      3.39551         0.004211      0.006308      0.004475
      3.17443      7.87869     11.30126        -0.006708     -0.004323     -0.007793
      9.89519      3.98015      6.58585        -0.003121     -0.020008     -0.020654
     -3.64723     11.87055     13.16188         0.007488     -0.006964      0.001545
     -1.50814      2.76482     13.07073        -0.002588      0.001345      0.001164
      5.37684      9.18275     13.19423         0.012462      0.000912      0.003160
      8.44330      9.18946      1.65506        -0.002958      0.013152      0.004933
      1.56866      2.76706      1.48124        -0.014492     -0.002595     -0.014575
     10.58200      0.07560      1.54808        -0.007473      0.002494      0.008291
     -1.49767      5.28755      8.21177        -0.009036     -0.009079     -0.025684
      3.13249      7.86105      8.26271         0.002376     -0.001285      0.004275
      9.94851      3.93193      3.37808         0.020063     -0.021306      0.009378
      5.28534      1.31353      3.43591         0.010117      0.012283      0.015891
      1.65178     10.63468     11.27535        -0.002134     -0.002816     -0.000280
     -3.03270      8.04050     11.30656         0.004182      0.000169      0.004920
      8.40130      6.70058      6.51826        -0.001101     -0.036648      0.029082
      3.79494      4.09775      6.43853         0.010977     -0.001562     -0.013216
     -1.50084      2.68544      1.62025        -0.000187     -0.000848     -0.001931
     -1.42975     10.73613     11.39985         0.003485      0.002435      0.005280
     -1.46741      5.30246     11.41167         0.000823     -0.005805     -0.008285
      5.36160      1.30167      6.50268        -0.000617      0.005358     -0.003925
      5.38702      9.16239      1.67239         0.000293      0.000446     -0.005717
      5.36391      6.82212      6.43540         0.001381     -0.001904      0.000044
     -3.69367     11.80653      1.57424        -0.000690      0.003823     -0.000214
      1.54014      5.16655      8.23163        -0.001157     -0.002406     -0.003500
      1.56517     10.65618      8.20160         0.002988     -0.000937      0.010585
      8.37561      1.19989      3.31376        -0.003901     -0.003059     -0.007914
      8.44115      9.25010     13.10863        -0.001020     -0.001586      0.005592
      8.40591      6.62052      3.27235        -0.002145     -0.006572     -0.002815
     10.64477      0.14127     13.12990         0.009092     -0.001026     -0.000186
      1.55053      2.79000     13.01687         0.000027      0.000434      0.002073
     11.72088      1.31785      1.95702        -0.000557     -0.001063     -0.001456
     -1.88519      9.32907     11.71284        -0.000893     -0.001156      0.000020
      0.02847      5.49263     11.87595         0.000420      0.000632      0.000509
     -1.79233      6.96237      8.00700         0.001311      0.000738     -0.002164
      1.93316      6.61403      7.97523        -0.001887     -0.001291      0.000756
      6.86757      1.52352      6.83231         0.021243      0.002842      0.005104
      4.91412     10.88204     13.16631        -0.004642     -0.001680     -0.003965
      6.79110      9.49190      2.16348        -0.004055      0.001890      0.000060
     -4.79197     10.62428     12.78286         0.000054     -0.001293     -0.000776
      8.84639      2.60288      3.00593         0.004176      0.006939     -0.000792
      4.98304      5.37078      6.67778         0.003425      0.006350     -0.001060
      4.93564      2.96877      3.40128        -0.006857      0.005541     -0.010383
      1.99170      8.97540     11.29171         0.004955     -0.000362      0.011702
      0.06651     10.43650      7.83866        -0.013679      0.001592     -0.003251
      8.63990      4.99695      6.87856         0.005233     -0.008125      0.011392
      0.13864      2.44635     12.56074        -0.002987     -0.002077     -0.002114
      2.04662      1.07498      1.53143        -0.000093     -0.002794      0.004293
      6.90719      6.47484      2.81258        -0.011724      0.002828     -0.003370
     11.35762      3.76147      2.38874         0.002373     -0.004788     -0.000952
     -2.29767     11.78176     12.06839         0.000130     -0.000314     -0.001168
     -2.06211      4.18260     12.24741        -0.003294     -0.001825     -0.001616
     11.13114      4.24847      7.53143        -0.009848      0.000902      0.003922
      4.34184      7.78378      7.00588        -0.002133      0.002706      0.000819
      4.84458      0.26981      7.53180        -0.003843     -0.013326      0.013318
      4.30060      8.18412     12.37735         0.004595     -0.008827      0.005894
      4.79796      8.03603      2.57113        -0.002313      0.002167      0.002019
      4.26559      0.31530      2.47246        -0.008426     -0.005216     -0.009777
     -4.20607      7.72972      7.16017         0.006171     -0.001076      0.005122
      2.11736      3.89827     12.08373        -0.003490      0.003354      0.001437
      2.62802      3.77583      2.31455        -0.004004      0.005967     -0.002640
      2.68891     11.61999     12.23284        -0.001522      0.005627      0.002022
      9.00478      7.79941      2.52657         0.006354      0.008133     -0.009448
      2.09876     11.70439      7.19395         0.002636      0.012020     -0.008919
      2.55859      4.19687      7.66378        -0.001548     -0.001571     -0.000600
     -4.38435      8.17631     12.38275         0.002370     -0.002616     -0.002114
      9.22367      0.14825      2.63140         0.000102      0.003107      0.001539
     -0.06280      2.81894      2.08405        -0.000014     -0.000485      0.001161
      0.01161     10.95621     11.78788        -0.008206      0.000297     -0.002371
     -2.17922      6.58807     11.74028        -0.005401      0.005505     -0.000763
      0.15531      4.88638      7.70822        -0.006720     -0.003834     -0.001552
      2.30366      9.38202      7.94748        -0.004722      0.004227     -0.004398
      4.62329      2.57786      6.73771         0.001733     -0.001140      0.002949
      7.01444      9.10499     12.61079         0.004945      0.000173     -0.000233
      4.47256     10.34511      1.87046        -0.000809      0.001792      0.001404
      2.46491      1.60387     12.83697        -0.001398     -0.002805     -0.003575
      9.10402      5.35771      2.83496         0.012349     -0.016915     -0.001185
      6.74614      7.12029      6.96308        -0.004632     -0.001487      0.000667
      6.93007      0.99871      2.93731         0.004631      0.001424      0.000712
     -2.38937      9.50824      7.74505        -0.000446      0.003423     -0.000925
      2.47997      6.45097     11.73939        -0.003160     -0.002142      0.008252
      4.46163      5.49047      2.96189        -0.001403      0.006241     -0.001336
     11.24664      1.45863     12.65693        -0.000476      0.000103      0.003343
     -4.31007     10.49816      2.05533        -0.000190      0.004915     -0.002175
      9.33618      2.45516      6.92138         0.003610      0.009737      0.004393
     -1.60761      2.95672      0.12166         0.001481      0.001408     -0.000243
     -1.56365     10.98773      9.85614        -0.004744      0.001689     -0.015485
     -1.46781      4.94182      9.95207        -0.002790     -0.000589     -0.005921
      3.78047      7.72340      9.82021        -0.007093     -0.000513      0.004943
      5.22284      0.72206      5.11562         0.001959      0.006378      0.018355
      5.39309      8.65605      0.24932        -0.001530      0.002652      0.002152
     -3.13622     11.63604      0.15386        -0.003737      0.002204     -0.001584
     10.27768      4.00192      5.03483        -0.004409      0.007411      0.020463
      5.38496      7.09991      4.89535        -0.001807      0.006553     -0.000902
     -3.48629      8.14652      9.68172         0.006376      0.001848     -0.002772
      1.53574      4.89723      9.77255        -0.002789      0.000575      0.009584
      3.14818      4.22400      4.87474         0.001260     -0.000659     -0.005748
     10.08708      0.30470     14.55259         0.001564     -0.003708      0.002976
      8.51361      8.98412     14.61183        -0.000620      0.000401     -0.006365
      8.52557      0.93673      4.85250         0.002431      0.001588      0.018297
      1.69299     11.21805      9.59339        -0.001650     -0.006084     -0.021354
      1.56076      3.31983     14.43438        -0.000681     -0.005205     -0.005884
      8.42897      6.85225      4.75916         0.000151     -0.005175     -0.007078
 -----------------------------------------------------------------------------------
    total drift:                               -0.078736      0.005590     -0.173712


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1009.01867506 eV

  energy  without entropy=    -1009.01867506  energy(sigma->0) =    -1009.01867506
 
 d Force = 0.3884779E-03[-0.602E-04, 0.837E-03]  d Energy = 0.5664154E-03-0.178E-03
 d Force =-0.4809750E+00[-0.482E+00,-0.480E+00]  d Ewald  =-0.1459587E+00-0.335E+00


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


    POTLOK:  cpu time      2.4259: real time      2.4343


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


 stress matrix after NEB project (eV)
     -0.03613     -0.05019     -0.00673
     -0.05307     -0.03235     -0.04342
     -0.00625     -0.04044     -0.09987
  FORCES: max atom, RMS     0.046798    0.012219
  FORCE total and by dimension    0.127567    0.036648
  Stress total and by dimension    0.145833    0.099869


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


    WAVPRE:  cpu time      0.0189: real time      0.0191
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0025: real time      0.0025

 real space projection operators:
  total allocation   :      45263.01 KBytes
  max/ min on nodes  :       1545.66        986.72

    ORTHCH:  cpu time      0.1697: real time      0.1702
    POTLOK:  cpu time      2.3674: real time      2.3733
    EDDIAG:  cpu time      0.5018: real time      0.5030
    CHARGE:  cpu time      0.1511: real time      0.1515
     LOOP+:  cpu time    188.3820: real time    188.9668


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




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


    POTLOK:  cpu time      0.4403: real time      0.4415
    SETDIJ:  cpu time      1.8572: real time      1.8618
    TRIAL :  cpu time      2.0991: real time      2.1051
    CORREC:  cpu time      3.2694: real time      3.2780
    CHARGE:  cpu time      0.1561: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time      7.8288: real time      7.8498

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5578827E-01  (-0.8974592E-02)
 number of electron     770.9999956 magnetization      -1.0000000
 augmentation part      164.3587879 magnetization      -0.0457675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.08082971
  Ewald energy   TEWEN  =     -3500.58051920
  -Hartree energ DENC   =    -65942.73332562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.52128560
  PAW double counting   =     84554.74569815   -91989.00505047
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.26863888
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.96287912 eV

  energy without entropy =    -1008.96287912  energy(sigma->0) =    -1008.96287912


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




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


    POTLOK:  cpu time      0.4728: real time      0.4740
    SETDIJ:  cpu time      1.8631: real time      1.8677
    TRIAL :  cpu time      1.9290: real time      1.9343
    CORREC:  cpu time      3.3014: real time      3.3102
    CHARGE:  cpu time      0.1523: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      7.7197: real time      7.7401

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9007673E-02  (-0.1596025E-01)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3603268 magnetization      -0.0461193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.08082971
  Ewald energy   TEWEN  =     -3500.58051920
  -Hartree energ DENC   =    -65942.55335275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.51074378
  PAW double counting   =     84554.47865363   -91988.67199126
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.51309229
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.97188679 eV

  energy without entropy =    -1008.97188679  energy(sigma->0) =    -1008.97188679


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




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


    POTLOK:  cpu time      0.4432: real time      0.4443
    SETDIJ:  cpu time      1.8810: real time      1.8857
    TRIAL :  cpu time      1.9568: real time      1.9622
    CORREC:  cpu time      3.1947: real time      3.2032
    CHARGE:  cpu time      0.1516: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.6280: real time      7.6487

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1599100E-01  (-0.6592840E-02)
 number of electron     770.9999956 magnetization      -1.0000000
 augmentation part      164.3575116 magnetization      -0.0455326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.08082971
  Ewald energy   TEWEN  =     -3500.58051920
  -Hartree energ DENC   =    -65942.80882273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.50440445
  PAW double counting   =     84554.95680345   -91989.21482291
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.20259216
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.98787779 eV

  energy without entropy =    -1008.98787779  energy(sigma->0) =    -1008.98787779


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




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


    POTLOK:  cpu time      0.4805: real time      0.4818
    SETDIJ:  cpu time      1.8637: real time      1.8683
    TRIAL :  cpu time      1.9063: real time      1.9118
    CORREC:  cpu time      3.2455: real time      3.2540
    CHARGE:  cpu time      0.1518: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.6490: real time      7.6695

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6568603E-02  (-0.1433834E-01)
 number of electron     770.9999956 magnetization      -1.0000000
 augmentation part      164.3544529 magnetization      -0.0444734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.08082971
  Ewald energy   TEWEN  =     -3500.58051920
  -Hartree energ DENC   =    -65942.61274744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.49069123
  PAW double counting   =     84554.82290410   -91988.89589508
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.57655132
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.99444640 eV

  energy without entropy =    -1008.99444640  energy(sigma->0) =    -1008.99444640


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




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


    POTLOK:  cpu time      0.4409: real time      0.4421
    SETDIJ:  cpu time      1.8674: real time      1.8721
    TRIAL :  cpu time      2.0503: real time      2.0564
    CORREC:  cpu time      3.3039: real time      3.3127
    CHARGE:  cpu time      0.1958: real time      0.1963
    --------------------------------------------
      LOOP:  cpu time      7.8595: real time      7.8808

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1434017E-01  (-0.3241926E-02)
 number of electron     770.9999956 magnetization      -1.0000000
 augmentation part      164.3554527 magnetization      -0.0451133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.08082971
  Ewald energy   TEWEN  =     -3500.58051920
  -Hartree energ DENC   =    -65942.89201250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48754626
  PAW double counting   =     84555.30160100   -91989.33598874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.34708469
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.00878656 eV

  energy without entropy =    -1009.00878656  energy(sigma->0) =    -1009.00878656


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




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


    POTLOK:  cpu time      0.4471: real time      0.4481
    SETDIJ:  cpu time      1.8525: real time      1.8571
    TRIAL :  cpu time      1.9723: real time      1.9777
    CORREC:  cpu time      3.2814: real time      3.2900
    CHARGE:  cpu time      0.1583: real time      0.1586
    --------------------------------------------
      LOOP:  cpu time      7.7129: real time      7.7332

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3243668E-02  (-0.1476323E-02)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3553032 magnetization      -0.0457189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.08082971
  Ewald energy   TEWEN  =     -3500.58051920
  -Hartree energ DENC   =    -65943.16169543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.49129269
  PAW double counting   =     84555.62722103   -91989.79763327
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.94836737
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01203023 eV

  energy without entropy =    -1009.01203023  energy(sigma->0) =    -1009.01203023


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




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


    POTLOK:  cpu time      0.5299: real time      0.5312
    SETDIJ:  cpu time      1.9238: real time      1.9286
    TRIAL :  cpu time      1.8474: real time      1.8526
    CORREC:  cpu time      3.2128: real time      3.2212
    CHARGE:  cpu time      0.1518: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.6666: real time      7.6871

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1471829E-02  (-0.1238834E-02)
 number of electron     770.9999956 magnetization      -1.0000000
 augmentation part      164.3562532 magnetization      -0.0461498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.08082971
  Ewald energy   TEWEN  =     -3500.58051920
  -Hartree energ DENC   =    -65943.07185715
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48429118
  PAW double counting   =     84555.45763390   -91989.59525196
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.06547014
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01350206 eV

  energy without entropy =    -1009.01350206  energy(sigma->0) =    -1009.01350206


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




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


    POTLOK:  cpu time      0.4868: real time      0.4881
    SETDIJ:  cpu time      1.8637: real time      1.8683
    TRIAL :  cpu time      1.8972: real time      1.9026
    CORREC:  cpu time      3.2386: real time      3.2472
    CHARGE:  cpu time      0.1519: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.6390: real time      7.6597

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1226941E-02  (-0.1004679E-02)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3585313 magnetization      -0.0460032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.08082971
  Ewald energy   TEWEN  =     -3500.58051920
  -Hartree energ DENC   =    -65943.04456948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48354163
  PAW double counting   =     84555.21869209   -91989.35960418
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.08994117
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01472900 eV

  energy without entropy =    -1009.01472900  energy(sigma->0) =    -1009.01472900


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




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


    POTLOK:  cpu time      0.4704: real time      0.4715
    SETDIJ:  cpu time      1.8665: real time      1.8711
    TRIAL :  cpu time      1.8669: real time      1.8722
    CORREC:  cpu time      3.2585: real time      3.2670
    CHARGE:  cpu time      0.1784: real time      0.1788
    --------------------------------------------
      LOOP:  cpu time      7.6415: real time      7.6619

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1001674E-02  (-0.5019384E-03)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3574992 magnetization      -0.0455645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.08082971
  Ewald energy   TEWEN  =     -3500.58051920
  -Hartree energ DENC   =    -65943.30260551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.49644060
  PAW double counting   =     84555.35983797   -91989.63350450
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.71305134
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01573068 eV

  energy without entropy =    -1009.01573068  energy(sigma->0) =    -1009.01573068


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




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


    POTLOK:  cpu time      0.4624: real time      0.4637
    SETDIJ:  cpu time      1.8596: real time      1.8643
    TRIAL :  cpu time      1.9645: real time      1.9703
    CORREC:  cpu time      3.2989: real time      3.3075
    CHARGE:  cpu time      0.1559: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time      7.7421: real time      7.7633

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5013054E-03  (-0.5694891E-03)
 number of electron     770.9999956 magnetization      -1.0000000
 augmentation part      164.3571939 magnetization      -0.0451538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.08082971
  Ewald energy   TEWEN  =     -3500.58051920
  -Hartree energ DENC   =    -65943.13911764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.49154128
  PAW double counting   =     84555.16545422   -91989.32454008
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.98672186
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01623198 eV

  energy without entropy =    -1009.01623198  energy(sigma->0) =    -1009.01623198


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




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


    POTLOK:  cpu time      0.4427: real time      0.4438
    SETDIJ:  cpu time      1.8636: real time      1.8683
    TRIAL :  cpu time      1.9619: real time      1.9674
    CORREC:  cpu time      3.2262: real time      3.2364
    CHARGE:  cpu time      0.1604: real time      0.1608
    --------------------------------------------
      LOOP:  cpu time      7.6559: real time      7.6779

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5686248E-03  (-0.2445626E-03)
 number of electron     770.9999956 magnetization      -1.0000000
 augmentation part      164.3580795 magnetization      -0.0454578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.08082971
  Ewald energy   TEWEN  =     -3500.58051920
  -Hartree energ DENC   =    -65943.21171240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.49589732
  PAW double counting   =     84555.26917718   -91989.40627050
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.94104432
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01680061 eV

  energy without entropy =    -1009.01680061  energy(sigma->0) =    -1009.01680061


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




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


    POTLOK:  cpu time      0.4856: real time      0.4869
    SETDIJ:  cpu time      1.8969: real time      1.9018
    TRIAL :  cpu time      1.9130: real time      1.9187
    CORREC:  cpu time      3.2541: real time      3.2629
    CHARGE:  cpu time      0.1530: real time      0.1534
    --------------------------------------------
      LOOP:  cpu time      7.7035: real time      7.7250

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2442556E-03  (-0.2253609E-03)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3569236 magnetization      -0.0459059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.08082971
  Ewald energy   TEWEN  =     -3500.58051920
  -Hartree energ DENC   =    -65943.42397046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.50549220
  PAW double counting   =     84555.46528933   -91989.69269525
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.64831279
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01704486 eV

  energy without entropy =    -1009.01704486  energy(sigma->0) =    -1009.01704486


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




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


    POTLOK:  cpu time      0.4441: real time      0.4453
    SETDIJ:  cpu time      1.8852: real time      1.8899
    TRIAL :  cpu time      1.8815: real time      1.8869
    CORREC:  cpu time      3.3028: real time      3.3113
    CHARGE:  cpu time      0.1851: real time      0.1857
    --------------------------------------------
      LOOP:  cpu time      7.7000: real time      7.7203

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2243258E-03  (-0.2339483E-03)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3576536 magnetization      -0.0460890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.08082971
  Ewald energy   TEWEN  =     -3500.58051920
  -Hartree energ DENC   =    -65943.18503289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.49770501
  PAW double counting   =     84555.15433932   -91989.26707527
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.99435747
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01726919 eV

  energy without entropy =    -1009.01726919  energy(sigma->0) =    -1009.01726919


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




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


    POTLOK:  cpu time      0.4674: real time      0.4687
    SETDIJ:  cpu time      1.8601: real time      1.8648
    TRIAL :  cpu time      1.8662: real time      1.8717
    CORREC:  cpu time      3.2620: real time      3.2706
    CHARGE:  cpu time      0.1654: real time      0.1658
    --------------------------------------------
      LOOP:  cpu time      7.6219: real time      7.6427

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2286787E-03  (-0.1389786E-03)
 number of electron     770.9999956 magnetization      -1.0000000
 augmentation part      164.3585743 magnetization      -0.0458085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.08082971
  Ewald energy   TEWEN  =     -3500.58051920
  -Hartree energ DENC   =    -65943.22728871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.50058048
  PAW double counting   =     84555.26973591   -91989.43522460
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.90245304
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01749787 eV

  energy without entropy =    -1009.01749787  energy(sigma->0) =    -1009.01749787


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




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


    POTLOK:  cpu time      0.4731: real time      0.4742
    SETDIJ:  cpu time      1.8569: real time      1.8615
    TRIAL :  cpu time      1.8464: real time      1.8520
    CORREC:  cpu time      3.2629: real time      3.2713
    CHARGE:  cpu time      0.1583: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time      7.5984: real time      7.6190

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1386092E-03  (-0.1425165E-03)
 number of electron     770.9999956 magnetization      -1.0000000
 augmentation part      164.3577974 magnetization      -0.0452521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.08082971
  Ewald energy   TEWEN  =     -3500.58051920
  -Hartree energ DENC   =    -65943.31246154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.50459309
  PAW double counting   =     84555.48715053   -91989.72609705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.74797361
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01763648 eV

  energy without entropy =    -1009.01763648  energy(sigma->0) =    -1009.01763648


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




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


    POTLOK:  cpu time      0.4418: real time      0.4429
    SETDIJ:  cpu time      1.8580: real time      1.8627
    TRIAL :  cpu time      1.9475: real time      1.9532
    CORREC:  cpu time      3.2760: real time      3.2847
    CHARGE:  cpu time      0.1812: real time      0.1816
    --------------------------------------------
      LOOP:  cpu time      7.7053: real time      7.7263

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1240378E-03  (-0.9729021E-04)
 number of electron     770.9999956 magnetization      -1.0000000
 augmentation part      164.3581868 magnetization      -0.0450580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.08082971
  Ewald energy   TEWEN  =     -3500.58051920
  -Hartree energ DENC   =    -65943.07076804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.49583101
  PAW double counting   =     84555.35694647   -91989.50997664
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.06694543
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01776051 eV

  energy without entropy =    -1009.01776051  energy(sigma->0) =    -1009.01776051


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




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


    POTLOK:  cpu time      0.4693: real time      0.4706
    SETDIJ:  cpu time      1.8569: real time      1.8615
    TRIAL :  cpu time      1.9724: real time      1.9779
    CORREC:  cpu time      3.2765: real time      3.2852
    CHARGE:  cpu time      0.1514: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      7.7276: real time      7.7485

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9654813E-04  (-0.5840888E-04)
 number of electron     770.9999956 magnetization      -1.0000000
 augmentation part      164.3584603 magnetization      -0.0452717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.08082971
  Ewald energy   TEWEN  =     -3500.58051920
  -Hartree energ DENC   =    -65943.11375305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.49739391
  PAW double counting   =     84555.49485938   -91989.68491211
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.98859731
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01785706 eV

  energy without entropy =    -1009.01785706  energy(sigma->0) =    -1009.01785706


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




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


    POTLOK:  cpu time      0.4986: real time      0.4999
    SETDIJ:  cpu time      1.8451: real time      1.8498
    TRIAL :  cpu time      1.8613: real time      1.8668
    CORREC:  cpu time      3.2219: real time      3.2306
    CHARGE:  cpu time      0.1560: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time      7.5839: real time      7.6047

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5832600E-04  (-0.4278384E-04)
 number of electron     770.9999956 magnetization      -1.0000000
 augmentation part      164.3578760 magnetization      -0.0456129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.08082971
  Ewald energy   TEWEN  =     -3500.58051920
  -Hartree energ DENC   =    -65943.18645431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.49986052
  PAW double counting   =     84555.59036939   -91989.81520176
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.88364134
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01791539 eV

  energy without entropy =    -1009.01791539  energy(sigma->0) =    -1009.01791539


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




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


    POTLOK:  cpu time      0.4612: real time      0.4625
    SETDIJ:  cpu time      1.8619: real time      1.8666
    TRIAL :  cpu time      1.8456: real time      1.8510
    CORREC:  cpu time      3.2044: real time      3.2126
    CHARGE:  cpu time      0.1821: real time      0.1826
    --------------------------------------------
      LOOP:  cpu time      7.5563: real time      7.5764

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4488154E-04  (-0.3345826E-04)
 number of electron     770.9999956 magnetization      -1.0000000
 augmentation part      164.3575734 magnetization      -0.0457959

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.08082971
  Ewald energy   TEWEN  =     -3500.58051920
  -Hartree energ DENC   =    -65943.11502742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.49673978
  PAW double counting   =     84555.49658911   -91989.67881866
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.99459519
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01796027 eV

  energy without entropy =    -1009.01796027  energy(sigma->0) =    -1009.01796027


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




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


    POTLOK:  cpu time      0.4972: real time      0.5008
    SETDIJ:  cpu time      1.8738: real time      1.8784
    TRIAL :  cpu time      1.8495: real time      1.8552
    CORREC:  cpu time      3.2247: real time      3.2334
    CHARGE:  cpu time      0.1556: real time      0.1560
    --------------------------------------------
      LOOP:  cpu time      7.6019: real time      7.6251

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3588601E-04  (-0.2714309E-04)
 number of electron     770.9999956 magnetization      -1.0000000
 augmentation part      164.3577196 magnetization      -0.0457608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.08082971
  Ewald energy   TEWEN  =     -3500.58051920
  -Hartree energ DENC   =    -65943.09754644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.49569062
  PAW double counting   =     84555.46602502   -91989.63046431
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.02885315
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01799616 eV

  energy without entropy =    -1009.01799616  energy(sigma->0) =    -1009.01799616


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




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


    POTLOK:  cpu time      0.4511: real time      0.4523
    SETDIJ:  cpu time      1.8891: real time      1.8938
    TRIAL :  cpu time      1.9566: real time      1.9621
    CORREC:  cpu time      3.2594: real time      3.2680
    CHARGE:  cpu time      0.1679: real time      0.1683
    --------------------------------------------
      LOOP:  cpu time      7.7252: real time      7.7457

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2866679E-04  (-0.1591005E-04)
 number of electron     770.9999956 magnetization      -1.0000000
 augmentation part      164.3577073 magnetization      -0.0454954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.08082971
  Ewald energy   TEWEN  =     -3500.58051920
  -Hartree energ DENC   =    -65943.15175234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.49744120
  PAW double counting   =     84555.52371291   -91989.70765954
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.95691915
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01802482 eV

  energy without entropy =    -1009.01802482  energy(sigma->0) =    -1009.01802482


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




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


    POTLOK:  cpu time      0.5131: real time      0.5145
    SETDIJ:  cpu time      1.8694: real time      1.8741
    TRIAL :  cpu time      1.8526: real time      1.8580
    CORREC:  cpu time      3.3020: real time      3.3108
    CHARGE:  cpu time      0.1668: real time      0.1673
    --------------------------------------------
      LOOP:  cpu time      7.7048: real time      7.7259

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1506202E-04  (-0.1236595E-04)
 number of electron     770.9999956 magnetization      -1.0000000
 augmentation part      164.3579097 magnetization      -0.0452832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.08082971
  Ewald energy   TEWEN  =     -3500.58051920
  -Hartree energ DENC   =    -65943.13075809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.49658942
  PAW double counting   =     84555.49601000   -91989.67240606
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.98462726
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01803988 eV

  energy without entropy =    -1009.01803988  energy(sigma->0) =    -1009.01803988


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




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


    POTLOK:  cpu time      0.4528: real time      0.4540
    SETDIJ:  cpu time      1.8544: real time      1.8590
    TRIAL :  cpu time      1.8510: real time      1.8561
    CORREC:  cpu time      3.2614: real time      3.2708
    CHARGE:  cpu time      0.1525: real time      0.1530
    --------------------------------------------
      LOOP:  cpu time      7.5730: real time      7.5941

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1324108E-04  (-0.6987733E-05)
 number of electron     770.9999956 magnetization      -1.0000000
 augmentation part      164.3579792 magnetization      -0.0452860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.08082971
  Ewald energy   TEWEN  =     -3500.58051920
  -Hartree energ DENC   =    -65943.15454824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.49744240
  PAW double counting   =     84555.50904885   -91989.69824094
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.94890731
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01805313 eV

  energy without entropy =    -1009.01805313  energy(sigma->0) =    -1009.01805313


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




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


    POTLOK:  cpu time      0.4422: real time      0.4434
    SETDIJ:  cpu time      1.8517: real time      1.8563
    TRIAL :  cpu time      1.8820: real time      1.8872
    CORREC:  cpu time      3.2628: real time      3.2714
    EDDIAG:  cpu time      0.5052: real time      0.5066
    CHARGE:  cpu time      0.1500: real time      0.1504
    --------------------------------------------
      LOOP:  cpu time      8.0946: real time      8.1165

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7056558E-05  (-0.4025674E-05)
 number of electron     770.9999956 magnetization      -1.0000000
 augmentation part      164.3578541 magnetization      -0.0454122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.08082971
  Ewald energy   TEWEN  =     -3500.58051920
  -Hartree energ DENC   =    -65943.16893362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.49793470
  PAW double counting   =     84555.51070756   -91989.70525799
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.92966293
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01806018 eV

  energy without entropy =    -1009.01806018  energy(sigma->0) =    -1009.01806018


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


  average scaling for gradient   0.1663


 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 -85.7438       2 -53.8089       3 -54.3148       4 -54.2182       5 -53.8592
       6 -51.8317       7 -51.9689       8 -51.9413       9 -52.2156      10-105.9920
      11-105.8888      12-105.3790      13-105.9131      14-105.4167      15-106.0244
      16-104.8968      17-105.6367      18-105.5170      19-105.6959      20-105.6470
      21-105.3535      22-105.2368      23-105.6632      24 -84.9589      25 -85.4715
      26 -85.1992      27 -86.0784      28 -85.4245      29 -85.3125      30 -85.0301
      31 -85.2282      32 -86.0662      33 -85.5844      34 -84.8814      35 -85.3263
      36 -85.0018      37 -85.4140      38-125.3572      39-125.4723      40-126.2048
      41-123.6048      42-125.3925      43-126.8853      44-125.2163      45-125.5782
      46-125.2871      47-125.6341      48-125.4721      49-124.0022      50-123.9526
      51-126.8410      52-124.5869      53-125.5590      54-125.2560      55-126.3143
      56-125.1639      57-125.5480      58-125.3431      59-123.7584      60-125.4131
      61-126.7582      62-123.8150      63-126.2758      64-125.3410      65-123.6622
      66-126.2368      67-123.8298      68-125.3084      69-125.4406      70-126.7865
      71-125.3470      72-125.0376      73-125.6516      74-125.1073      75-125.4839
      76-125.3110      77-125.0787      78-125.9394      79-125.9425      80-125.0344
      81-125.6661      82-125.6402      83-125.3755      84-125.2228      85-125.5982
      86-125.1551      87-125.0412      88-125.0936      89-125.2439      90-125.2881
      91-125.4023      92-125.3441      93-126.5807      94-125.1780      95-123.8161
      96-125.9259      97-125.4334      98-125.3228      99-124.0176     100-126.3270
     101-123.7192     102-126.2615     103-123.8229     104-125.3182     105-125.3007
     106-126.6763     107-125.9142     108-125.4463     109-125.3798
 
 
 
 E-fermi :   1.7631     XC(G=0):  -6.5024     alpha+bet : -5.9107

 Fermi energy:         1.7631487257

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2647      1.00000
      2    -140.1638      1.00000
      3    -139.8043      1.00000
      4    -139.7531      1.00000
      5    -138.1549      1.00000
      6    -137.9040      1.00000
      7    -137.8752      1.00000
      8    -137.7665      1.00000
      9    -112.9995      1.00000
     10    -106.8484      1.00000
     11    -106.8166      1.00000
     12    -106.7370      1.00000
     13    -106.7124      1.00000
     14    -106.5181      1.00000
     15    -106.4872      1.00000
     16    -106.4708      1.00000
     17    -106.4611      1.00000
     18    -106.3423      1.00000
     19    -106.2389      1.00000
     20    -106.2026      1.00000
     21    -106.1765      1.00000
     22    -106.0605      1.00000
     23    -105.7218      1.00000
     24     -94.5143      1.00000
     25     -94.4925      1.00000
     26     -94.4380      1.00000
     27     -94.4163      1.00000
     28     -94.3974      1.00000
     29     -94.3334      1.00000
     30     -94.0462      1.00000
     31     -94.0336      1.00000
     32     -93.9960      1.00000
     33     -93.9855      1.00000
     34     -93.9840      1.00000
     35     -93.9334      1.00000
     36     -92.4079      1.00000
     37     -92.3646      1.00000
     38     -92.3342      1.00000
     39     -92.1527      1.00000
     40     -92.1221      1.00000
     41     -92.1102      1.00000
     42     -92.0947      1.00000
     43     -92.0816      1.00000
     44     -92.0704      1.00000
     45     -92.0249      1.00000
     46     -91.9637      1.00000
     47     -91.9583      1.00000
     48     -68.9360      1.00000
     49     -68.8872      1.00000
     50     -68.8676      1.00000
     51     -66.5885      1.00000
     52     -66.5771      1.00000
     53     -66.5668      1.00000
     54     -66.5560      1.00000
     55     -66.5442      1.00000
     56     -66.5362      1.00000
     57     -66.4788      1.00000
     58     -66.4682      1.00000
     59     -66.4533      1.00000
     60     -66.4506      1.00000
     61     -66.4460      1.00000
     62     -66.4249      1.00000
     63     -66.2741      1.00000
     64     -66.2503      1.00000
     65     -66.2379      1.00000
     66     -66.2291      1.00000
     67     -66.2279      1.00000
     68     -66.2172      1.00000
     69     -66.2142      1.00000
     70     -66.2016      1.00000
     71     -66.2013      1.00000
     72     -66.1802      1.00000
     73     -66.1688      1.00000
     74     -66.1523      1.00000
     75     -66.0970      1.00000
     76     -66.0768      1.00000
     77     -66.0370      1.00000
     78     -65.9934      1.00000
     79     -65.9775      1.00000
     80     -65.9611      1.00000
     81     -65.9396      1.00000
     82     -65.9334      1.00000
     83     -65.9321      1.00000
     84     -65.9109      1.00000
     85     -65.8931      1.00000
     86     -65.8728      1.00000
     87     -65.8258      1.00000
     88     -65.7912      1.00000
     89     -65.7502      1.00000
     90     -65.4889      1.00000
     91     -65.4494      1.00000
     92     -65.4101      1.00000
     93     -25.6688      1.00000
     94     -25.3464      1.00000
     95     -25.0025      1.00000
     96     -24.9788      1.00000
     97     -24.9277      1.00000
     98     -24.8548      1.00000
     99     -24.7055      1.00000
    100     -24.6346      1.00000
    101     -24.5951      1.00000
    102     -24.4940      1.00000
    103     -24.3091      1.00000
    104     -24.2924      1.00000
    105     -24.2202      1.00000
    106     -24.1627      1.00000
    107     -23.9317      1.00000
    108     -23.3470      1.00000
    109     -23.3129      1.00000
    110     -23.1757      1.00000
    111     -23.1103      1.00000
    112     -22.9289      1.00000
    113     -22.9156      1.00000
    114     -22.8237      1.00000
    115     -22.6532      1.00000
    116     -22.6516      1.00000
    117     -22.6005      1.00000
    118     -22.5456      1.00000
    119     -22.5309      1.00000
    120     -22.4432      1.00000
    121     -22.3930      1.00000
    122     -22.3400      1.00000
    123     -22.3136      1.00000
    124     -22.2813      1.00000
    125     -22.2686      1.00000
    126     -22.2269      1.00000
    127     -22.1808      1.00000
    128     -22.1704      1.00000
    129     -22.1332      1.00000
    130     -22.1009      1.00000
    131     -22.0967      1.00000
    132     -22.0276      1.00000
    133     -22.0268      1.00000
    134     -22.0009      1.00000
    135     -21.9777      1.00000
    136     -21.9525      1.00000
    137     -21.9351      1.00000
    138     -21.9150      1.00000
    139     -21.9063      1.00000
    140     -21.8951      1.00000
    141     -21.8897      1.00000
    142     -21.8680      1.00000
    143     -21.8524      1.00000
    144     -21.8244      1.00000
    145     -21.7972      1.00000
    146     -21.7703      1.00000
    147     -21.7596      1.00000
    148     -21.7546      1.00000
    149     -21.7357      1.00000
    150     -21.7146      1.00000
    151     -21.6737      1.00000
    152     -21.6350      1.00000
    153     -21.0435      1.00000
    154     -20.7709      1.00000
    155     -20.7417      1.00000
    156     -20.5710      1.00000
    157     -20.3427      1.00000
    158     -20.0636      1.00000
    159     -20.0609      1.00000
    160     -20.0314      1.00000
    161     -20.0150      1.00000
    162     -19.9986      1.00000
    163     -19.8544      1.00000
    164     -19.7279      1.00000
    165     -14.1139      1.00000
    166     -13.3032      1.00000
    167     -13.2610      1.00000
    168     -13.1742      1.00000
    169     -13.0235      1.00000
    170     -12.5987      1.00000
    171     -12.1869      1.00000
    172     -12.1747      1.00000
    173     -12.0944      1.00000
    174     -12.0443      1.00000
    175     -11.8331      1.00000
    176     -11.7776      1.00000
    177     -11.7568      1.00000
    178     -11.5210      1.00000
    179     -11.3884      1.00000
    180     -10.8221      1.00000
    181     -10.8155      1.00000
    182     -10.7617      1.00000
    183     -10.7096      1.00000
    184     -10.4518      1.00000
    185     -10.2986      1.00000
    186     -10.2480      1.00000
    187     -10.1821      1.00000
    188     -10.1597      1.00000
    189     -10.1002      1.00000
    190     -10.0190      1.00000
    191      -9.9272      1.00000
    192      -9.8917      1.00000
    193      -9.8100      1.00000
    194      -9.7715      1.00000
    195      -9.6868      1.00000
    196      -9.6539      1.00000
    197      -9.5437      1.00000
    198      -9.5015      1.00000
    199      -9.4135      1.00000
    200      -9.3648      1.00000
    201      -9.3262      1.00000
    202      -9.2742      1.00000
    203      -9.1318      1.00000
    204      -9.1220      1.00000
    205      -9.0736      1.00000
    206      -9.0529      1.00000
    207      -8.9800      1.00000
    208      -8.9271      1.00000
    209      -8.8965      1.00000
    210      -8.8777      1.00000
    211      -8.8610      1.00000
    212      -8.8085      1.00000
    213      -8.7874      1.00000
    214      -8.7718      1.00000
    215      -8.7277      1.00000
    216      -8.6558      1.00000
    217      -8.6116      1.00000
    218      -8.5770      1.00000
    219      -8.5174      1.00000
    220      -8.4841      1.00000
    221      -8.4234      1.00000
    222      -8.3986      1.00000
    223      -8.2908      1.00000
    224      -8.2197      1.00000
    225      -7.9700      1.00000
    226      -7.7902      1.00000
    227      -7.6325      1.00000
    228      -7.6006      1.00000
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    519       9.9487      0.00000
    520      10.0859      0.00000
 Fermi energy:         1.7631487257

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2646      1.00000
      2    -140.1638      1.00000
      3    -139.8039      1.00000
      4    -139.7541      1.00000
      5    -138.1551      1.00000
      6    -137.9039      1.00000
      7    -137.8758      1.00000
      8    -137.7665      1.00000
      9    -113.1233      1.00000
     10    -106.8484      1.00000
     11    -106.8166      1.00000
     12    -106.7370      1.00000
     13    -106.7124      1.00000
     14    -106.5181      1.00000
     15    -106.4872      1.00000
     16    -106.4708      1.00000
     17    -106.4611      1.00000
     18    -106.3424      1.00000
     19    -106.2389      1.00000
     20    -106.2026      1.00000
     21    -106.1765      1.00000
     22    -106.0608      1.00000
     23    -105.7218      1.00000
     24     -94.5144      1.00000
     25     -94.4926      1.00000
     26     -94.4380      1.00000
     27     -94.4163      1.00000
     28     -94.3974      1.00000
     29     -94.3334      1.00000
     30     -94.0464      1.00000
     31     -94.0338      1.00000
     32     -93.9958      1.00000
     33     -93.9853      1.00000
     34     -93.9840      1.00000
     35     -93.9331      1.00000
     36     -92.4087      1.00000
     37     -92.3647      1.00000
     38     -92.3346      1.00000
     39     -92.1527      1.00000
     40     -92.1220      1.00000
     41     -92.1102      1.00000
     42     -92.0948      1.00000
     43     -92.0813      1.00000
     44     -92.0705      1.00000
     45     -92.0249      1.00000
     46     -91.9637      1.00000
     47     -91.9583      1.00000
     48     -69.0902      1.00000
     49     -69.0181      1.00000
     50     -68.9868      1.00000
     51     -66.5885      1.00000
     52     -66.5771      1.00000
     53     -66.5668      1.00000
     54     -66.5560      1.00000
     55     -66.5442      1.00000
     56     -66.5362      1.00000
     57     -66.4788      1.00000
     58     -66.4682      1.00000
     59     -66.4533      1.00000
     60     -66.4506      1.00000
     61     -66.4460      1.00000
     62     -66.4249      1.00000
     63     -66.2741      1.00000
     64     -66.2503      1.00000
     65     -66.2380      1.00000
     66     -66.2291      1.00000
     67     -66.2279      1.00000
     68     -66.2172      1.00000
     69     -66.2142      1.00000
     70     -66.2016      1.00000
     71     -66.2014      1.00000
     72     -66.1802      1.00000
     73     -66.1688      1.00000
     74     -66.1523      1.00000
     75     -66.0970      1.00000
     76     -66.0769      1.00000
     77     -66.0371      1.00000
     78     -65.9934      1.00000
     79     -65.9775      1.00000
     80     -65.9611      1.00000
     81     -65.9396      1.00000
     82     -65.9334      1.00000
     83     -65.9321      1.00000
     84     -65.9109      1.00000
     85     -65.8931      1.00000
     86     -65.8728      1.00000
     87     -65.8263      1.00000
     88     -65.7919      1.00000
     89     -65.7506      1.00000
     90     -65.4889      1.00000
     91     -65.4494      1.00000
     92     -65.4101      1.00000
     93     -25.6704      1.00000
     94     -25.3480      1.00000
     95     -25.0029      1.00000
     96     -24.9793      1.00000
     97     -24.9277      1.00000
     98     -24.8550      1.00000
     99     -24.7066      1.00000
    100     -24.6348      1.00000
    101     -24.5966      1.00000
    102     -24.4941      1.00000
    103     -24.3091      1.00000
    104     -24.2924      1.00000
    105     -24.2202      1.00000
    106     -24.1627      1.00000
    107     -23.9334      1.00000
    108     -23.3487      1.00000
    109     -23.3146      1.00000
    110     -23.1765      1.00000
    111     -23.1103      1.00000
    112     -22.9301      1.00000
    113     -22.9175      1.00000
    114     -22.8240      1.00000
    115     -22.6542      1.00000
    116     -22.6536      1.00000
    117     -22.6011      1.00000
    118     -22.5461      1.00000
    119     -22.5318      1.00000
    120     -22.4433      1.00000
    121     -22.3932      1.00000
    122     -22.3423      1.00000
    123     -22.3169      1.00000
    124     -22.2838      1.00000
    125     -22.2703      1.00000
    126     -22.2269      1.00000
    127     -22.1810      1.00000
    128     -22.1706      1.00000
    129     -22.1333      1.00000
    130     -22.1031      1.00000
    131     -22.0997      1.00000
    132     -22.0280      1.00000
    133     -22.0269      1.00000
    134     -22.0012      1.00000
    135     -21.9781      1.00000
    136     -21.9526      1.00000
    137     -21.9358      1.00000
    138     -21.9157      1.00000
    139     -21.9087      1.00000
    140     -21.8960      1.00000
    141     -21.8898      1.00000
    142     -21.8683      1.00000
    143     -21.8524      1.00000
    144     -21.8245      1.00000
    145     -21.7973      1.00000
    146     -21.7706      1.00000
    147     -21.7596      1.00000
    148     -21.7546      1.00000
    149     -21.7357      1.00000
    150     -21.7147      1.00000
    151     -21.6737      1.00000
    152     -21.6350      1.00000
    153     -21.0951      1.00000
    154     -20.7711      1.00000
    155     -20.7419      1.00000
    156     -20.5725      1.00000
    157     -20.3743      1.00000
    158     -20.0651      1.00000
    159     -20.0636      1.00000
    160     -20.0314      1.00000
    161     -20.0153      1.00000
    162     -19.9990      1.00000
    163     -19.8563      1.00000
    164     -19.7292      1.00000
    165     -14.1154      1.00000
    166     -13.3040      1.00000
    167     -13.2615      1.00000
    168     -13.1747      1.00000
    169     -13.0254      1.00000
    170     -12.5995      1.00000
    171     -12.1877      1.00000
    172     -12.1752      1.00000
    173     -12.0947      1.00000
    174     -12.0449      1.00000
    175     -11.8339      1.00000
    176     -11.7778      1.00000
    177     -11.7571      1.00000
    178     -11.5213      1.00000
    179     -11.3885      1.00000
    180     -10.8239      1.00000
    181     -10.8167      1.00000
    182     -10.7623      1.00000
    183     -10.7104      1.00000
    184     -10.4532      1.00000
    185     -10.2997      1.00000
    186     -10.2496      1.00000
    187     -10.1827      1.00000
    188     -10.1608      1.00000
    189     -10.1015      1.00000
    190     -10.0200      1.00000
    191      -9.9277      1.00000
    192      -9.8928      1.00000
    193      -9.8115      1.00000
    194      -9.7726      1.00000
    195      -9.6881      1.00000
    196      -9.6546      1.00000
    197      -9.5448      1.00000
    198      -9.5019      1.00000
    199      -9.4147      1.00000
    200      -9.3652      1.00000
    201      -9.3281      1.00000
    202      -9.2749      1.00000
    203      -9.1327      1.00000
    204      -9.1224      1.00000
    205      -9.0743      1.00000
    206      -9.0535      1.00000
    207      -8.9803      1.00000
    208      -8.9277      1.00000
    209      -8.8966      1.00000
    210      -8.8779      1.00000
    211      -8.8611      1.00000
    212      -8.8087      1.00000
    213      -8.7888      1.00000
    214      -8.7722      1.00000
    215      -8.7279      1.00000
    216      -8.6570      1.00000
    217      -8.6126      1.00000
    218      -8.5781      1.00000
    219      -8.5179      1.00000
    220      -8.4843      1.00000
    221      -8.4236      1.00000
    222      -8.3988      1.00000
    223      -8.2912      1.00000
    224      -8.2197      1.00000
    225      -7.9722      1.00000
    226      -7.8101      1.00000
    227      -7.6354      1.00000
    228      -7.6019      1.00000
    229      -7.4546      1.00000
    230      -7.4263      1.00000
    231      -7.3774      1.00000
    232      -7.2681      1.00000
    233      -7.1718      1.00000
    234      -7.1271      1.00000
    235      -7.0635      1.00000
    236      -7.0382      1.00000
    237      -6.9910      1.00000
    238      -6.9538      1.00000
    239      -6.8635      1.00000
    240      -6.8280      1.00000
    241      -6.7833      1.00000
    242      -6.7320      1.00000
    243      -6.6781      1.00000
    244      -6.6360      1.00000
    245      -6.6110      1.00000
    246      -6.5786      1.00000
    247      -6.5679      1.00000
    248      -6.5615      1.00000
    249      -6.5385      1.00000
    250      -6.5053      1.00000
    251      -6.4866      1.00000
    252      -6.4720      1.00000
    253      -6.4565      1.00000
    254      -6.4405      1.00000
    255      -6.3866      1.00000
    256      -6.3807      1.00000
    257      -6.3513      1.00000
    258      -6.3116      1.00000
    259      -6.3065      1.00000
    260      -6.2740      1.00000
    261      -6.2622      1.00000
    262      -6.2156      1.00000
    263      -6.2095      1.00000
    264      -6.1301      1.00000
    265      -6.1005      1.00000
    266      -6.0521      1.00000
    267      -5.9683      1.00000
    268      -5.8962      1.00000
    269      -5.8620      1.00000
    270      -5.8472      1.00000
    271      -5.8313      1.00000
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    273      -5.8093      1.00000
    274      -5.7814      1.00000
    275      -5.7364      1.00000
    276      -5.6898      1.00000
    277      -5.6770      1.00000
    278      -5.5674      1.00000
    279      -5.5580      1.00000
    280      -5.5105      1.00000
    281      -5.4990      1.00000
    282      -5.4728      1.00000
    283      -5.4186      1.00000
    284      -5.4104      1.00000
    285      -5.3921      1.00000
    286      -5.3649      1.00000
    287      -5.3538      1.00000
    288      -5.3487      1.00000
    289      -5.3307      1.00000
    290      -5.3135      1.00000
    291      -5.2826      1.00000
    292      -5.2537      1.00000
    293      -5.2306      1.00000
    294      -5.2066      1.00000
    295      -5.1778      1.00000
    296      -5.1507      1.00000
    297      -5.1474      1.00000
    298      -5.1228      1.00000
    299      -5.1122      1.00000
    300      -5.1008      1.00000
    301      -5.0929      1.00000
    302      -5.0787      1.00000
    303      -5.0610      1.00000
    304      -5.0544      1.00000
    305      -5.0306      1.00000
    306      -4.9883      1.00000
    307      -4.9798      1.00000
    308      -4.9654      1.00000
    309      -4.9289      1.00000
    310      -4.8996      1.00000
    311      -4.8677      1.00000
    312      -4.7424      1.00000
    313      -4.7376      1.00000
    314      -4.7082      1.00000
    315      -4.6927      1.00000
    316      -4.6624      1.00000
    317      -4.6566      1.00000
    318      -4.6275      1.00000
    319      -4.5821      1.00000
    320      -4.5130      1.00000
    321      -4.4864      1.00000
    322      -4.3896      1.00000
    323      -4.3745      1.00000
    324      -4.3382      1.00000
    325      -4.3302      1.00000
    326      -4.2994      1.00000
    327      -4.2778      1.00000
    328      -4.2413      1.00000
    329      -4.2347      1.00000
    330      -4.1957      1.00000
    331      -4.1872      1.00000
    332      -4.1453      1.00000
    333      -4.1225      1.00000
    334      -4.1062      1.00000
    335      -4.0853      1.00000
    336      -4.0652      1.00000
    337      -4.0458      1.00000
    338      -4.0367      1.00000
    339      -4.0149      1.00000
    340      -3.9872      1.00000
    341      -3.9729      1.00000
    342      -3.9621      1.00000
    343      -3.9424      1.00000
    344      -3.9280      1.00000
    345      -3.8977      1.00000
    346      -3.8806      1.00000
    347      -3.8745      1.00000
    348      -3.8353      1.00000
    349      -3.8242      1.00000
    350      -3.7930      1.00000
    351      -3.7736      1.00000
    352      -3.7566      1.00000
    353      -3.7257      1.00000
    354      -3.7181      1.00000
    355      -3.6933      1.00000
    356      -3.6462      1.00000
    357      -3.6280      1.00000
    358      -3.5995      1.00000
    359      -3.5758      1.00000
    360      -3.5187      1.00000
    361      -3.4636      1.00000
    362      -3.4479      1.00000
    363      -3.4089      1.00000
    364      -3.3832      1.00000
    365      -3.3716      1.00000
    366      -3.3334      1.00000
    367      -3.3065      1.00000
    368      -3.2865      1.00000
    369      -3.2410      1.00000
    370      -3.0787      1.00000
    371      -2.8911      1.00000
    372      -2.8568      1.00000
    373      -2.8246      1.00000
    374      -2.7947      1.00000
    375      -2.7781      1.00000
    376      -2.7068      1.00000
    377      -2.6337      1.00000
    378      -2.6047      1.00000
    379      -2.5762      1.00000
    380      -2.3047      1.00000
    381       0.3229      1.00000
    382       0.3420      1.00000
    383       0.3539      1.00000
    384       0.3804      1.00000
    385       0.4163      1.00000
    386       1.4375      1.00000
    387       3.3567      0.00000
    388       4.0224      0.00000
    389       4.1156      0.00000
    390       4.4322      0.00000
    391       4.5124      0.00000
    392       4.6432      0.00000
    393       4.7622      0.00000
    394       4.9131      0.00000
    395       5.0124      0.00000
    396       5.1482      0.00000
    397       5.1792      0.00000
    398       5.2707      0.00000
    399       5.3694      0.00000
    400       5.4222      0.00000
    401       5.4690      0.00000
    402       5.4962      0.00000
    403       5.5205      0.00000
    404       5.6140      0.00000
    405       5.6302      0.00000
    406       5.7097      0.00000
    407       5.8999      0.00000
    408       5.9585      0.00000
    409       6.0569      0.00000
    410       6.1476      0.00000
    411       6.1968      0.00000
    412       6.2235      0.00000
    413       6.2775      0.00000
    414       6.3108      0.00000
    415       6.3546      0.00000
    416       6.3787      0.00000
    417       6.4590      0.00000
    418       6.4952      0.00000
    419       6.5676      0.00000
    420       6.5861      0.00000
    421       6.6465      0.00000
    422       6.6713      0.00000
    423       6.6981      0.00000
    424       6.7215      0.00000
    425       6.7401      0.00000
    426       6.7537      0.00000
    427       6.7797      0.00000
    428       6.8240      0.00000
    429       6.8497      0.00000
    430       6.8585      0.00000
    431       6.8643      0.00000
    432       6.8932      0.00000
    433       6.9059      0.00000
    434       6.9396      0.00000
    435       6.9572      0.00000
    436       6.9849      0.00000
    437       6.9975      0.00000
    438       7.0660      0.00000
    439       7.0769      0.00000
    440       7.1017      0.00000
    441       7.1157      0.00000
    442       7.1211      0.00000
    443       7.1602      0.00000
    444       7.2040      0.00000
    445       7.2259      0.00000
    446       7.2845      0.00000
    447       7.2972      0.00000
    448       7.3174      0.00000
    449       7.3792      0.00000
    450       7.3856      0.00000
    451       7.4209      0.00000
    452       7.4662      0.00000
    453       7.4811      0.00000
    454       7.5158      0.00000
    455       7.5317      0.00000
    456       7.5717      0.00000
    457       7.6105      0.00000
    458       7.6209      0.00000
    459       7.6773      0.00000
    460       7.6841      0.00000
    461       7.6997      0.00000
    462       7.7172      0.00000
    463       7.7298      0.00000
    464       7.7386      0.00000
    465       7.7670      0.00000
    466       7.8015      0.00000
    467       7.8319      0.00000
    468       7.8630      0.00000
    469       7.8953      0.00000
    470       7.9194      0.00000
    471       7.9275      0.00000
    472       7.9712      0.00000
    473       8.0339      0.00000
    474       8.0482      0.00000
    475       8.0784      0.00000
    476       8.1070      0.00000
    477       8.1205      0.00000
    478       8.1485      0.00000
    479       8.2240      0.00000
    480       8.2376      0.00000
    481       8.2599      0.00000
    482       8.2688      0.00000
    483       8.3165      0.00000
    484       8.3477      0.00000
    485       8.3521      0.00000
    486       8.4270      0.00000
    487       8.4671      0.00000
    488       8.5224      0.00000
    489       8.5492      0.00000
    490       8.5837      0.00000
    491       8.6417      0.00000
    492       8.6773      0.00000
    493       8.6949      0.00000
    494       8.7725      0.00000
    495       8.8103      0.00000
    496       8.8374      0.00000
    497       8.8736      0.00000
    498       8.9053      0.00000
    499       8.9309      0.00000
    500       8.9447      0.00000
    501       9.0061      0.00000
    502       9.0723      0.00000
    503       9.1165      0.00000
    504       9.1311      0.00000
    505       9.1813      0.00000
    506       9.1943      0.00000
    507       9.2370      0.00000
    508       9.3220      0.00000
    509       9.3626      0.00000
    510       9.3962      0.00000
    511       9.4652      0.00000
    512       9.5151      0.00000
    513       9.5510      0.00000
    514       9.6250      0.00000
    515       9.6404      0.00000
    516       9.7079      0.00000
    517       9.7580      0.00000
    518       9.8176      0.00000
    519       9.8869      0.00000
    520       9.9941      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
-79.930  15.855 -16.200   0.009  -0.009   0.027   0.009  -0.009
 15.855   3.755  -6.503  -0.001   0.002  -0.005  -0.001   0.003
-16.200  -6.503  15.853   0.015  -0.036   0.029   0.008  -0.020
  0.009  -0.001   0.015 -72.582   0.002  -0.001 -63.301  -0.004
 -0.009   0.002  -0.036   0.002 -72.575   0.008  -0.004 -63.284
  0.027  -0.005   0.029  -0.001   0.008 -72.576   0.003  -0.003
  0.009  -0.001   0.008 -63.301  -0.004   0.003 -55.255  -0.007
 -0.009   0.003  -0.020  -0.004 -63.284  -0.003  -0.007 -55.233
  0.025  -0.005   0.017   0.003  -0.003 -63.290   0.005  -0.010
  0.009  -0.000  -0.017   8.991   0.050  -0.035   5.377   0.055
 -0.018  -0.003   0.045   0.050   8.889   0.098   0.055   5.263
  0.025   0.001  -0.031  -0.035   0.098   8.935  -0.040   0.108
  0.002   0.019  -0.020   0.008  -0.007   0.006   0.005  -0.006
 -0.002  -0.026   0.030   0.012   0.007  -0.007   0.013   0.005
  0.006   0.023  -0.027   0.004   0.011   0.003   0.005   0.013
  0.001  -0.051   0.059  -0.007   0.022   0.001  -0.006   0.018
  0.005   0.015  -0.018   0.006  -0.006   0.009   0.007  -0.005
  0.028  -0.009  -0.047  -0.009   0.004  -0.003  -0.009   0.003
 -0.039   0.013   0.059  -0.004  -0.006   0.004  -0.002  -0.005
  0.030  -0.011  -0.052  -0.002  -0.003   0.001  -0.001  -0.001
 -0.079   0.026   0.117   0.004  -0.018   0.002   0.003  -0.015
  0.019  -0.007  -0.034  -0.001   0.003  -0.011   0.000   0.002
 -0.055  -0.026   0.013   0.025  -0.004   0.011   0.024  -0.004
  0.076   0.034  -0.017  -0.028   0.017  -0.004  -0.028   0.016
 -0.064  -0.030   0.016  -0.004  -0.033  -0.009  -0.004  -0.033
  0.150   0.066  -0.033  -0.004   0.036  -0.033  -0.004   0.033
 -0.042  -0.020   0.010  -0.011  -0.003   0.027  -0.012  -0.002
  0.003   0.001  -0.003   0.009  -0.007   0.013   0.007  -0.005
 -0.002  -0.002  -0.002  -0.023   0.024  -0.021  -0.016   0.017
  0.001   0.001   0.002   0.015  -0.024   0.007   0.011  -0.017
  0.001   0.000  -0.001   0.007   0.010   0.014   0.005   0.007
  0.003   0.003   0.004   0.007  -0.044   0.024   0.005  -0.031
 -0.002  -0.002  -0.001   0.005   0.018  -0.027   0.004   0.013
  0.000   0.000   0.001  -0.008  -0.002   0.009  -0.006  -0.001
 -0.006  -0.002  -0.003  -0.013   0.020  -0.019  -0.016   0.019
  0.005  -0.002   0.004   0.026  -0.054   0.042   0.035  -0.055
 -0.003   0.002  -0.003  -0.022   0.044  -0.025  -0.027   0.048
 -0.001   0.000  -0.002  -0.005  -0.004  -0.010  -0.009  -0.010
 -0.006   0.003  -0.006  -0.025   0.079  -0.056  -0.023   0.088
  0.005  -0.001   0.004   0.007  -0.043   0.039   0.001  -0.044
 -0.000   0.001  -0.000   0.004   0.005  -0.012   0.009   0.005
 pseudopotential strength for first ion, spin component:           2
-79.961  15.891 -16.200   0.003   0.010   0.014   0.002   0.010
 15.891   3.733  -6.566   0.002  -0.009   0.003   0.003  -0.009
-16.200  -6.566  15.478  -0.003   0.011  -0.004  -0.000   0.004
  0.003   0.002  -0.003 -72.686  -0.013  -0.002 -63.381  -0.012
  0.010  -0.009   0.011  -0.013 -72.661  -0.008  -0.012 -63.359
  0.014   0.003  -0.004  -0.002  -0.008 -72.663  -0.001  -0.008
  0.002   0.003  -0.000 -63.381  -0.012  -0.001 -55.320  -0.011
  0.010  -0.009   0.004  -0.012 -63.359  -0.008  -0.011 -55.301
  0.012   0.004  -0.001  -0.001  -0.008 -63.361  -0.000  -0.007
 -0.012  -0.007   0.022   8.915  -0.002  -0.007   5.297   0.002
  0.038   0.015  -0.045  -0.002   8.920   0.002   0.002   5.293
 -0.014  -0.012   0.031  -0.007   0.002   8.921  -0.009   0.010
 -0.000   0.004   0.010   0.006   0.000   0.000   0.006  -0.001
 -0.016  -0.000  -0.020   0.017  -0.002   0.000   0.014   0.000
  0.010   0.001   0.017  -0.000   0.018  -0.005   0.000   0.014
 -0.012  -0.003  -0.037   0.000   0.005   0.017  -0.001   0.007
  0.013  -0.001   0.013   0.002  -0.000   0.006   0.002  -0.001
  0.014   0.001  -0.032  -0.002  -0.007   0.007   0.000  -0.005
 -0.001  -0.005   0.043  -0.017   0.010  -0.007  -0.018   0.009
  0.004   0.004  -0.034   0.003  -0.022   0.009   0.001  -0.021
 -0.018  -0.008   0.080  -0.007   0.014  -0.028  -0.005   0.011
 -0.003   0.004  -0.024   0.002  -0.005   0.000  -0.000  -0.004
 -0.021  -0.014   0.005  -0.008   0.011  -0.016  -0.008   0.011
  0.011   0.018  -0.009   0.022  -0.019   0.011   0.020  -0.019
 -0.011  -0.015   0.006  -0.003   0.029  -0.007  -0.003   0.028
  0.034   0.034  -0.014   0.011  -0.031   0.039   0.011  -0.032
 -0.003  -0.010   0.006  -0.002   0.009  -0.010  -0.002   0.009
  0.004   0.001  -0.011   0.003   0.002   0.003   0.002   0.001
 -0.006  -0.000   0.018  -0.005  -0.001  -0.001  -0.003  -0.002
  0.004   0.000  -0.011   0.003  -0.002  -0.003   0.002  -0.000
  0.001   0.000  -0.003   0.004   0.004   0.005   0.002   0.003
  0.007   0.000  -0.022  -0.003  -0.002  -0.001  -0.002   0.001
 -0.005  -0.000   0.014   0.005  -0.001  -0.004   0.003  -0.001
  0.000   0.000  -0.001  -0.004   0.000   0.003  -0.002   0.000
 -0.006  -0.006  -0.000  -0.008  -0.011  -0.000  -0.008  -0.009
  0.005   0.007   0.002   0.009   0.021  -0.006   0.011   0.016
 -0.003  -0.005  -0.001  -0.008  -0.004   0.017  -0.009  -0.001
 -0.001  -0.002   0.000  -0.011  -0.016  -0.014  -0.011  -0.015
 -0.006  -0.009  -0.002   0.017  -0.015   0.019   0.015  -0.008
  0.005   0.006   0.001  -0.021   0.012   0.002  -0.019   0.009
 -0.000  -0.001   0.000   0.009  -0.003  -0.008   0.009  -0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.000  -0.000   0.001  -0.000   0.000  -0.001  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001
  0.005   1.101  -0.001   0.039  -0.084   0.028  -0.042   0.089  -0.030   0.002  -0.004   0.002  -0.098   0.130  -0.113   0.247
  0.005  -0.001   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  -0.000
  0.000   0.039  -0.001   2.114  -0.206   0.166  -0.139   0.220  -0.177   0.005  -0.005   0.004   0.008   0.003   0.014  -0.038
 -0.000  -0.084   0.002  -0.206   2.528  -0.382   0.220  -0.580   0.408  -0.005   0.016  -0.010  -0.027   0.044  -0.013   0.080
  0.001   0.028  -0.002   0.166  -0.382   2.339  -0.177   0.408  -0.379   0.004  -0.010   0.011   0.050  -0.036   0.028  -0.064
 -0.000  -0.042   0.001  -0.139   0.220  -0.177   0.170  -0.234   0.189  -0.004   0.006  -0.005  -0.008  -0.003  -0.015   0.042
  0.000   0.089  -0.002   0.220  -0.580   0.408  -0.234   0.640  -0.435   0.006  -0.017   0.011   0.029  -0.048   0.014  -0.087
 -0.001  -0.030   0.002  -0.177   0.408  -0.379   0.189  -0.435   0.426  -0.005   0.011  -0.011  -0.054   0.039  -0.031   0.069
 -0.000   0.002  -0.000   0.005  -0.005   0.004  -0.004   0.006  -0.005   0.000  -0.000   0.000  -0.000   0.001   0.001  -0.001
  0.000  -0.004   0.000  -0.005   0.016  -0.010   0.006  -0.017   0.011  -0.000   0.000  -0.000  -0.001   0.001   0.000   0.003
 -0.000   0.002  -0.000   0.004  -0.010   0.011  -0.005   0.011  -0.011   0.000  -0.000   0.000   0.001  -0.001   0.001  -0.002
 -0.000  -0.098   0.000   0.008  -0.027   0.050  -0.008   0.029  -0.054  -0.000  -0.001   0.001   1.994   0.012  -0.013   0.025
  0.000   0.130  -0.000   0.003   0.044  -0.036  -0.003  -0.048   0.039   0.001   0.001  -0.001   0.012   1.983   0.017  -0.040
 -0.000  -0.113   0.000   0.014  -0.013   0.028  -0.015   0.014  -0.031   0.001   0.000   0.001  -0.013   0.017   1.991   0.033
  0.001   0.247  -0.000  -0.038   0.080  -0.064   0.042  -0.087   0.069  -0.001   0.003  -0.002   0.025  -0.040   0.033   1.930
 -0.000  -0.076   0.000   0.036  -0.027   0.012  -0.039   0.030  -0.013   0.002  -0.001   0.000  -0.006   0.011  -0.012   0.023
 -0.000   0.010   0.000  -0.011   0.015  -0.016   0.012  -0.016   0.017  -0.000   0.000  -0.000  -0.010   0.001   0.002  -0.000
  0.000  -0.011  -0.000   0.014  -0.023   0.017  -0.016   0.025  -0.018   0.000  -0.001   0.000   0.001  -0.010  -0.001   0.002
 -0.000   0.008   0.000  -0.005   0.024  -0.011   0.006  -0.027   0.011  -0.000   0.001  -0.000   0.002  -0.001  -0.013  -0.002
  0.001  -0.022  -0.000   0.017  -0.045   0.039  -0.019   0.049  -0.043   0.000  -0.001   0.001  -0.001   0.002  -0.002  -0.008
 -0.000   0.005   0.000  -0.004   0.012  -0.014   0.004  -0.013   0.015  -0.000   0.000  -0.000  -0.000  -0.001   0.002  -0.001
 -0.000   0.001   0.000  -0.002   0.002  -0.002   0.002  -0.002   0.002  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.001  -0.000   0.002  -0.003   0.002  -0.002   0.003  -0.003   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.001   0.000  -0.001   0.004  -0.001   0.001  -0.004   0.002  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.003  -0.000   0.002  -0.007   0.006  -0.003   0.007  -0.006   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.001   0.000  -0.000   0.002  -0.002   0.001  -0.002   0.002  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.001   0.000   0.000  -0.005   0.006  -0.009   0.004  -0.006   0.007  -0.000   0.000  -0.000   0.003   0.001   0.002   0.000
  0.001  -0.003  -0.000   0.013  -0.017   0.016  -0.009   0.015  -0.013   0.000  -0.000   0.000  -0.004   0.002  -0.001   0.001
 -0.001   0.002   0.000  -0.007   0.014  -0.007   0.005  -0.011   0.007  -0.000   0.000  -0.000  -0.002  -0.006   0.001  -0.000
 -0.000   0.000   0.000  -0.004  -0.002  -0.008   0.003  -0.001   0.006  -0.000   0.000  -0.000  -0.002  -0.001  -0.004  -0.002
 -0.001   0.004   0.000  -0.007   0.027  -0.017   0.007  -0.022   0.015  -0.000   0.001  -0.000   0.001  -0.000   0.001  -0.006
  0.001  -0.002  -0.000   0.001  -0.013   0.015  -0.003   0.011  -0.011   0.000  -0.000   0.000  -0.000  -0.001  -0.001   0.002
 -0.000   0.000   0.000   0.003   0.001  -0.003  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.002  -0.001   0.000   0.001
 -0.000   0.000   0.000  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.002  -0.002   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   0.002  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.003  -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  -0.000  -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   0.001  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001
 -0.000  -0.611   0.001  -0.153   0.363  -0.254   0.167  -0.396   0.278  -0.005   0.011  -0.008  -0.069   0.107  -0.098   0.208
  0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.001  -0.001   0.001  -0.002
 -0.000  -0.153   0.000  -0.042   0.077  -0.058   0.043  -0.087   0.065  -0.001   0.002  -0.002  -0.045   0.070  -0.002   0.031
  0.001   0.363  -0.001   0.077  -0.190   0.130  -0.087   0.211  -0.147   0.002  -0.006   0.004   0.022  -0.057   0.088  -0.105
 -0.001  -0.254   0.000  -0.058   0.130  -0.105   0.065  -0.147   0.116  -0.002   0.004  -0.003  -0.042   0.028  -0.005   0.111
  0.000   0.167  -0.000   0.043  -0.087   0.065  -0.044   0.098  -0.073   0.001  -0.003   0.002   0.049  -0.076   0.002  -0.034
 -0.001  -0.396   0.001  -0.087   0.211  -0.147   0.098  -0.234   0.167  -0.003   0.007  -0.005  -0.024   0.062  -0.096   0.114
  0.001   0.278  -0.001   0.065  -0.147   0.116  -0.073   0.167  -0.127   0.002  -0.005   0.004   0.046  -0.031   0.006  -0.121
 -0.000  -0.005   0.000  -0.001   0.002  -0.002   0.001  -0.003   0.002  -0.000   0.000  -0.000  -0.002   0.003  -0.000   0.001
  0.000   0.011  -0.000   0.002  -0.006   0.004  -0.003   0.007  -0.005   0.000  -0.000   0.000   0.001  -0.002   0.003  -0.004
 -0.000  -0.008   0.000  -0.002   0.004  -0.003   0.002  -0.005   0.004  -0.000   0.000  -0.000  -0.002   0.001  -0.000   0.004
 -0.000  -0.069   0.001  -0.045   0.022  -0.042   0.049  -0.024   0.046  -0.002   0.001  -0.002  -0.002   0.010  -0.011   0.020
  0.000   0.107  -0.001   0.070  -0.057   0.028  -0.076   0.062  -0.031   0.003  -0.002   0.001   0.010  -0.011   0.015  -0.032
 -0.000  -0.098   0.001  -0.002   0.088  -0.005   0.002  -0.096   0.006  -0.000   0.003  -0.000  -0.011   0.015  -0.009   0.030
  0.001   0.208  -0.002   0.031  -0.105   0.111  -0.034   0.114  -0.121   0.001  -0.004   0.004   0.020  -0.032   0.030  -0.056
 -0.000  -0.064   0.000   0.009   0.023  -0.053  -0.010  -0.025   0.057   0.000   0.001  -0.002  -0.006   0.010  -0.009   0.018
 -0.000   0.005  -0.000   0.001  -0.002   0.002  -0.001   0.002  -0.002   0.000  -0.000   0.000  -0.004   0.002   0.003  -0.001
  0.000  -0.007   0.000  -0.002   0.004  -0.003   0.002  -0.004   0.003  -0.000   0.000  -0.000   0.002  -0.005  -0.001   0.004
 -0.000   0.007  -0.000   0.001  -0.004   0.002  -0.001   0.004  -0.002   0.000  -0.000   0.000   0.003  -0.001  -0.007  -0.003
  0.001  -0.014   0.000  -0.003   0.008  -0.006   0.003  -0.008   0.006  -0.000   0.000  -0.000  -0.001   0.004  -0.003   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   0.001  -0.003   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  -0.001  -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  -0.001   0.000  -0.000   0.000
  0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001
 -0.001  -0.002   0.000  -0.000   0.001  -0.000   0.000  -0.001   0.001  -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   0.003  -0.000  -0.001  -0.002  -0.000  -0.001   0.002  -0.001   0.000  -0.000   0.000   0.004  -0.001   0.000  -0.001
 -0.001  -0.004   0.000   0.002   0.002  -0.000   0.001  -0.003   0.002  -0.000   0.000  -0.000  -0.005   0.004  -0.001   0.004
  0.001   0.003  -0.000  -0.002   0.001   0.002  -0.001   0.002  -0.001   0.000  -0.000   0.000  -0.000  -0.006   0.003  -0.001
  0.000   0.002  -0.000  -0.001  -0.003  -0.002  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.001  -0.002  -0.006  -0.003
  0.001   0.005  -0.000   0.002   0.001   0.001  -0.002   0.004  -0.003   0.000  -0.000   0.000   0.000  -0.001   0.005  -0.008
 -0.001  -0.003   0.000  -0.003   0.001   0.002   0.001  -0.002   0.002  -0.000   0.000  -0.000  -0.001  -0.001  -0.001   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  -0.002   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.001  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000
  0.000   0.000   0.000   0.000   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   0.001   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  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0053: real time      0.0053
    FORNL :  cpu time      0.2640: real time      0.2647
    STRESS:  cpu time      3.1175: real time      3.1256
    FORCOR:  cpu time      0.4299: real time      0.4310
    OFIELD:  cpu time      0.0002: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   962.08083   962.08083   962.08083
  Ewald   -1130.64458   468.91528 -2839.18897  1936.18026  -569.22834  1166.88938
  Hartree 22067.11119 23499.55175 20376.49360  1769.74505  -502.85506  1162.43895
  E(xc)   -4581.00491 -4581.20717 -4580.19864     0.34004    -0.16952     0.25410
  Local  -36291.35313-39326.77950-32891.84257 -3704.61698  1072.30310 -2334.84558
  n-local   424.50051   430.01061   416.09944    -3.21126    10.32661     3.43150
  augment  3760.75421  3761.50698  3761.97301     0.22088     0.38169     2.20846
  Kinetic 14788.62844 14786.10743 14794.55352     1.29556   -10.75113    -0.42373
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.07255     0.18621    -0.02979    -0.04645     0.00735    -0.04693
  in kB       0.04886     0.12539    -0.02006    -0.03128     0.00495    -0.03160
  external pressure =        0.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2379.26
      direct lattice vectors                 reciprocal lattice vectors
    13.711549511  0.055565270  0.034011937     0.072762269  0.041948428 -0.000421137
    -6.812843629 11.817720413  0.039987466    -0.000341017  0.084423601 -0.000445460
     0.040132272  0.077459845 14.649464308    -0.000168003 -0.000327837  0.068264075

  length of vectors
    13.711704281 13.640929333 14.649724064     0.083989260  0.084425465  0.068265069


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.426E+03 0.151E+03 -.147E+04   -.429E+03 -.153E+03 0.148E+04   0.257E+01 0.217E+01 -.601E+01
   -.189E+03 0.154E+03 -.229E+03   0.192E+03 -.148E+03 0.230E+03   -.329E+01 -.601E+01 -.133E+01
   -.306E+03 0.319E+03 -.257E+02   0.311E+03 -.312E+03 0.270E+02   -.430E+01 -.657E+01 -.137E+01
   0.263E+03 -.123E+03 0.136E+03   -.268E+03 0.115E+03 -.138E+03   0.496E+01 0.771E+01 0.179E+01
   0.234E+03 -.174E+03 0.253E+03   -.238E+03 0.168E+03 -.254E+03   0.377E+01 0.571E+01 0.103E+01
   0.194E+03 -.216E+03 0.223E+03   -.196E+03 0.209E+03 -.221E+03   0.216E+01 0.752E+01 -.236E+01
   0.331E+03 -.954E+02 0.289E+03   -.334E+03 0.897E+02 -.287E+03   0.315E+01 0.566E+01 -.245E+01
   -.263E+03 0.791E+02 -.282E+03   0.266E+03 -.734E+02 0.279E+03   -.300E+01 -.567E+01 0.233E+01
   -.499E+03 0.190E+03 -.179E+02   0.505E+03 -.185E+03 0.161E+02   -.552E+01 -.541E+01 0.181E+01
   -.182E+03 -.131E+03 0.904E+02   0.181E+03 0.129E+03 -.895E+02   0.389E+00 0.179E+01 -.893E+00
   0.254E+03 -.437E+02 0.103E+03   -.254E+03 0.432E+02 -.103E+03   -.829E-01 0.530E+00 -.331E+00
   -.479E+02 0.179E+03 0.114E+03   0.440E+02 -.182E+03 -.117E+03   0.385E+01 0.307E+01 0.332E+01
   -.283E+03 0.339E+02 -.133E+03   0.283E+03 -.331E+02 0.132E+03   0.421E+00 -.842E+00 0.780E+00
   0.602E+02 -.197E+03 -.127E+03   -.562E+02 0.200E+03 0.131E+03   -.392E+01 -.317E+01 -.373E+01
   0.186E+03 0.139E+03 -.107E+03   -.185E+03 -.138E+03 0.106E+03   -.637E+00 -.131E+01 0.118E+01
   -.162E+03 0.263E+03 0.178E+03   0.156E+03 -.260E+03 -.181E+03   0.538E+01 -.298E+01 0.262E+01
   -.171E+03 -.203E+03 0.239E+03   0.175E+03 0.199E+03 -.231E+03   -.369E+01 0.344E+01 -.802E+01
   -.274E+03 -.131E+03 0.325E+03   0.276E+03 0.132E+03 -.318E+03   -.149E+01 -.663E+00 -.655E+01
   0.313E+02 0.356E+03 0.274E+03   -.333E+02 -.348E+03 -.275E+03   0.190E+01 -.818E+01 0.146E+01
   -.186E+02 -.300E+03 -.266E+03   0.201E+02 0.292E+03 0.267E+03   -.149E+01 0.822E+01 -.145E+01
   0.200E+03 0.120E+03 -.309E+03   -.203E+03 -.119E+03 0.302E+03   0.256E+01 -.837E+00 0.720E+01
   -.151E+02 -.499E+03 0.108E+02   0.201E+02 0.499E+03 -.713E+01   -.500E+01 -.826E+00 -.372E+01
   0.343E+03 0.180E+03 -.172E+03   -.347E+03 -.177E+03 0.163E+03   0.430E+01 -.327E+01 0.833E+01
   -.222E+02 -.102E+03 -.756E+02   0.226E+02 0.102E+03 0.758E+02   -.423E+00 -.379E+00 -.271E+00
   -.125E+02 -.117E+03 -.135E+03   0.128E+02 0.115E+03 0.140E+03   -.361E+00 0.158E+01 -.467E+01
   0.121E+03 0.333E+02 -.121E+03   -.124E+03 -.337E+02 0.119E+03   0.351E+01 0.461E+00 0.251E+01
   0.170E+03 0.715E+02 -.345E+02   -.172E+03 -.698E+02 0.307E+02   0.270E+01 -.181E+01 0.409E+01
   0.111E+03 -.954E+01 -.536E+02   -.110E+03 0.114E+02 0.508E+02   -.178E+01 -.193E+01 0.294E+01
   0.414E+02 -.195E+03 -.477E+02   -.408E+02 0.194E+03 0.517E+02   -.660E+00 0.841E+00 -.420E+01
   -.936E+02 0.697E+02 -.736E+02   0.931E+02 -.693E+02 0.733E+02   0.493E+00 -.423E+00 0.294E+00
   0.261E+02 0.135E+03 0.102E+03   -.271E+02 -.134E+03 -.106E+03   0.103E+01 -.859E+00 0.432E+01
   -.139E+03 0.866E+00 0.678E+02   0.141E+03 -.272E+01 -.638E+02   -.244E+01 0.194E+01 -.427E+01
   0.996E+01 0.140E+03 0.140E+03   -.104E+02 -.139E+03 -.144E+03   0.452E+00 -.131E+01 0.450E+01
   0.130E+02 0.938E+02 0.611E+02   -.131E+02 -.943E+02 -.616E+02   0.193E+00 0.560E+00 0.498E+00
   -.146E+03 -.516E+02 0.129E+03   0.149E+03 0.517E+02 -.127E+03   -.360E+01 -.458E-01 -.186E+01
   0.901E+02 -.616E+02 0.630E+02   -.895E+02 0.612E+02 -.629E+02   -.611E+00 0.398E+00 -.123E+00
   -.105E+03 0.548E+01 0.485E+02   0.104E+03 -.734E+01 -.458E+02   0.182E+01 0.194E+01 -.291E+01
   -.165E+03 0.178E+02 -.221E+03   0.168E+03 -.424E+02 0.236E+03   -.271E+01 0.247E+02 -.155E+02
   -.140E+03 0.479E+01 -.305E+03   0.141E+03 -.335E+02 0.320E+03   -.111E+01 0.289E+02 -.155E+02
   0.171E+03 -.140E+03 -.344E+03   -.164E+03 0.152E+03 0.369E+03   -.768E+01 -.124E+02 -.254E+02
   -.290E+03 -.417E+02 0.236E+03   0.312E+03 0.433E+02 -.243E+03   -.215E+02 -.163E+01 0.657E+01
   0.172E+03 -.171E+02 0.249E+03   -.177E+03 0.451E+02 -.262E+03   0.509E+01 -.281E+02 0.124E+02
   0.185E+03 -.201E+02 -.177E+03   -.175E+03 0.344E+02 0.197E+03   -.100E+02 -.143E+02 -.201E+02
   -.800E+02 -.132E+03 0.119E+03   0.107E+03 0.122E+03 -.120E+03   -.274E+02 0.100E+02 0.131E+01
   0.489E+02 -.204E+03 -.259E+03   -.282E+02 0.220E+03 0.281E+03   -.207E+02 -.152E+02 -.222E+02
   0.158E+03 -.205E+02 0.204E+03   -.161E+03 0.451E+02 -.219E+03   0.315E+01 -.247E+02 0.148E+02
   0.116E+03 0.147E+02 0.308E+03   -.116E+03 0.132E+02 -.323E+03   0.360E+00 -.280E+02 0.151E+02
   -.236E+02 -.433E+02 -.147E+03   0.286E+02 0.150E+02 0.159E+03   -.502E+01 0.284E+02 -.116E+02
   -.192E+03 0.234E+02 0.202E+03   0.212E+03 -.207E+02 -.203E+03   -.194E+02 -.271E+01 0.125E+01
   0.214E+03 -.124E+02 -.182E+03   -.234E+03 0.981E+01 0.183E+03   0.196E+02 0.262E+01 -.822E+00
   -.156E+03 0.168E+03 0.261E+03   0.145E+03 -.182E+03 -.282E+03   0.105E+02 0.140E+02 0.212E+02
   0.440E+02 -.810E+02 -.119E+02   -.600E+02 0.819E+02 0.151E+02   0.160E+02 -.949E+00 -.317E+01
   -.511E+02 0.199E+03 0.249E+03   0.302E+02 -.215E+03 -.270E+03   0.210E+02 0.159E+02 0.213E+02
   0.775E+02 0.130E+03 -.128E+03   -.104E+03 -.120E+03 0.130E+03   0.269E+02 -.103E+02 -.160E+01
   -.173E+03 0.119E+03 0.349E+03   0.165E+03 -.130E+03 -.374E+03   0.801E+01 0.110E+02 0.252E+02
   -.214E+03 -.278E+03 0.815E+02   0.209E+03 0.308E+03 -.730E+02   0.563E+01 -.301E+02 -.851E+01
   -.160E+03 -.297E+03 0.255E+02   0.152E+03 0.329E+03 -.200E+02   0.791E+01 -.328E+02 -.549E+01
   0.374E+03 -.611E+02 -.489E+02   -.401E+03 0.473E+02 0.629E+02   0.275E+02 0.139E+02 -.141E+02
   -.315E+03 0.296E+03 -.114E+03   0.327E+03 -.307E+03 0.125E+03   -.127E+02 0.108E+02 -.117E+02
   -.770E+02 -.348E+03 0.148E+03   0.618E+02 0.378E+03 -.148E+03   0.152E+02 -.299E+02 -.407E+00
   0.416E+03 -.173E+03 0.914E+01   -.443E+03 0.173E+03 0.706E+01   0.275E+02 -.313E+00 -.163E+02
   -.177E+03 0.220E+03 -.184E+03   0.185E+03 -.229E+03 0.195E+03   -.856E+01 0.978E+01 -.116E+02
   0.411E+03 -.197E+03 0.721E+02   -.443E+03 0.194E+03 -.627E+02   0.316E+02 0.328E+01 -.947E+01
   -.624E+02 0.289E+03 0.446E+02   0.837E+02 -.294E+03 -.295E+02   -.213E+02 0.547E+01 -.151E+02
   0.156E+03 -.357E+03 0.187E+03   -.166E+03 0.368E+03 -.199E+03   0.101E+02 -.111E+02 0.120E+02
   -.381E+03 0.202E+03 -.642E+02   0.411E+03 -.199E+03 0.529E+02   -.308E+02 -.257E+01 0.113E+02
   0.201E+03 -.236E+03 0.170E+03   -.210E+03 0.246E+03 -.182E+03   0.889E+01 -.101E+02 0.116E+02
   0.562E+02 -.264E+03 -.546E+02   -.771E+02 0.268E+03 0.394E+02   0.210E+02 -.495E+01 0.152E+02
   -.407E+03 0.297E+02 0.993E+01   0.434E+03 -.133E+02 -.205E+02   -.276E+02 -.165E+02 0.106E+02
   -.410E+03 0.248E+03 0.535E+01   0.438E+03 -.248E+03 -.199E+02   -.282E+02 -.251E+00 0.147E+02
   0.166E+03 0.312E+03 -.111E+03   -.152E+03 -.342E+03 0.111E+03   -.144E+02 0.297E+02 0.468E+00
   0.170E+03 0.270E+03 -.123E+03   -.162E+03 -.300E+03 0.117E+03   -.790E+01 0.307E+02 0.620E+01
   0.171E+03 0.321E+03 -.296E+02   -.164E+03 -.354E+03 0.234E+02   -.728E+01 0.332E+02 0.620E+01
   0.623E+02 -.135E+03 -.323E+03   -.404E+02 0.140E+03 0.347E+03   -.220E+02 -.541E+01 -.240E+02
   0.476E+02 -.218E+03 -.365E+03   -.240E+02 0.230E+03 0.386E+03   -.236E+02 -.121E+02 -.204E+02
   0.686E+02 0.957E+02 -.344E+03   -.798E+02 -.747E+02 0.361E+03   0.113E+02 -.212E+02 -.177E+02
   -.602E+02 0.263E+03 0.340E+03   0.367E+02 -.278E+03 -.364E+03   0.236E+02 0.148E+02 0.238E+02
   -.103E+03 -.103E+03 0.263E+03   0.117E+03 0.805E+02 -.277E+03   -.139E+02 0.227E+02 0.136E+02
   0.188E+03 0.158E+03 -.209E+03   -.202E+03 -.135E+03 0.222E+03   0.138E+02 -.228E+02 -.130E+02
   -.632E+02 0.126E+03 0.308E+03   0.419E+02 -.132E+03 -.332E+03   0.213E+02 0.620E+01 0.247E+02
   0.135E+03 0.123E+03 -.208E+03   -.155E+03 -.108E+03 0.219E+03   0.196E+02 -.151E+02 -.115E+02
   -.127E+03 -.119E+03 0.197E+03   0.147E+03 0.104E+03 -.208E+03   -.197E+02 0.152E+02 0.110E+02
   -.981E+02 -.104E+03 0.382E+03   0.109E+03 0.838E+02 -.404E+03   -.109E+02 0.207E+02 0.223E+02
   0.884E+02 -.411E+03 -.248E+03   -.659E+02 0.427E+03 0.271E+03   -.226E+02 -.159E+02 -.237E+02
   -.443E+02 0.248E+03 0.362E+03   0.205E+02 -.259E+03 -.382E+03   0.239E+02 0.114E+02 0.200E+02
   0.222E+03 -.958E+02 0.399E+03   -.234E+03 0.934E+02 -.421E+03   0.121E+02 0.232E+01 0.220E+02
   -.185E+03 0.690E+02 -.399E+03   0.196E+03 -.670E+02 0.418E+03   -.102E+02 -.200E+01 -.195E+02
   0.210E+03 -.733E+02 0.395E+03   -.220E+03 0.705E+02 -.414E+03   0.975E+01 0.274E+01 0.188E+02
   0.173E+03 -.106E+02 0.274E+03   -.169E+03 0.310E+02 -.296E+03   -.387E+01 -.204E+02 0.222E+02
   -.183E+03 0.153E+02 -.288E+03   0.179E+03 -.352E+02 0.310E+03   0.425E+01 0.200E+02 -.222E+02
   -.347E+03 0.205E+03 -.282E+03   0.360E+03 -.204E+03 0.302E+03   -.130E+02 -.657E+00 -.202E+02
   0.124E+03 -.243E+03 -.910E+02   -.129E+03 0.256E+03 0.705E+02   0.464E+01 -.135E+02 0.206E+02
   0.144E+03 -.270E+03 -.225E+03   -.150E+03 0.286E+03 0.218E+03   0.616E+01 -.161E+02 0.726E+01
   0.982E+02 0.278E+03 -.867E+02   -.988E+02 -.295E+03 0.611E+02   0.604E+00 0.170E+02 0.257E+02
   -.471E+03 0.250E+02 0.576E+02   0.495E+03 -.305E+02 -.647E+02   -.238E+02 0.548E+01 0.716E+01
   0.197E+03 0.374E+03 0.278E+02   -.203E+03 -.401E+03 -.512E+02   0.583E+01 0.264E+02 0.234E+02
   0.106E+03 0.275E+03 -.283E+02   -.106E+03 -.298E+03 0.519E+01   -.241E+00 0.228E+02 0.232E+02
   -.374E+03 0.676E+02 -.917E+02   0.399E+03 -.749E+02 0.732E+02   -.252E+02 0.726E+01 0.185E+02
   -.429E+03 -.115E+02 0.183E+03   0.444E+03 0.132E+02 -.191E+03   -.145E+02 -.167E+01 0.842E+01
   0.118E+03 -.352E+03 -.140E+03   -.118E+03 0.371E+03 0.131E+03   -.361E+00 -.187E+02 0.842E+01
   0.405E+03 -.881E+02 -.127E+03   -.424E+03 0.924E+02 0.134E+03   0.186E+02 -.436E+01 -.753E+01
   -.768E+02 0.310E+03 0.175E+03   0.768E+02 -.328E+03 -.167E+03   0.218E-01 0.176E+02 -.815E+01
   0.531E+03 -.476E+02 -.459E+02   -.555E+03 0.528E+02 0.535E+02   0.235E+02 -.523E+01 -.757E+01
   0.370E+03 -.565E+02 0.783E+02   -.395E+03 0.634E+02 -.601E+02   0.250E+02 -.694E+01 -.182E+02
   -.129E+03 0.237E+03 0.772E+02   0.132E+03 -.250E+03 -.571E+02   -.306E+01 0.134E+02 -.202E+02
   -.159E+03 0.332E+03 0.248E+03   0.166E+03 -.349E+03 -.241E+03   -.734E+01 0.172E+02 -.765E+01
   -.183E+03 -.307E+03 -.118E+02   0.188E+03 0.333E+03 0.357E+02   -.513E+01 -.261E+02 -.239E+02
   -.102E+03 -.289E+03 0.158E+02   0.102E+03 0.313E+03 0.683E+01   -.529E+00 -.239E+02 -.227E+02
   -.160E+03 -.272E+03 0.137E+03   0.162E+03 0.282E+03 -.111E+03   -.196E+01 -.105E+02 -.256E+02
 -----------------------------------------------------------------------------------------------
   0.302E+01 0.290E+01 -.813E+00   0.188E-11 -.512E-12 0.173E-11   -.314E+01 -.290E+01 0.599E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.44139      4.37884      8.39361        -0.025726     -0.010185      0.028386
      1.55362      5.24455     11.35197         0.001775     -0.003298     -0.014798
      8.43469      1.27317      6.43167        -0.009347     -0.024807     -0.003986
     -1.50145     10.68274      8.27062         0.026389     -0.011412      0.005083
      5.37409      6.71199      3.32347        -0.012870     -0.034075     -0.005094
     -2.99860      8.01201      8.15941        -0.003124     -0.010031      0.001106
      3.75389      4.06680      3.39521        -0.003342     -0.000989     -0.000915
      3.17359      7.87740     11.30151         0.002123      0.026802     -0.026347
      9.89456      3.97941      6.58561        -0.011003     -0.023905     -0.012271
     -3.64743     11.86991     13.16170        -0.033948      0.025591     -0.002382
     -1.50854      2.76483     13.07069         0.005101     -0.008116     -0.008367
      5.37692      9.18223     13.19408        -0.029366     -0.013267     -0.001504
      8.44259      9.18965      1.65510        -0.000348     -0.026416     -0.007336
      1.56725      2.76670      1.48033         0.101890      0.017124      0.015341
     10.58141      0.07527      1.54843         0.024009     -0.020281     -0.022485
     -1.49859      5.28684      8.21011         0.026850      0.035862      0.059647
      3.13217      7.86060      8.26265        -0.012191      0.002526      0.003477
      9.94929      3.93011      3.37836        -0.033871      0.049093     -0.009122
      5.28588      1.31400      3.43666        -0.059397     -0.039041     -0.004870
      1.65097     10.63418     11.27517         0.009809     -0.002642     -0.013737
     -3.03286      8.04035     11.30679        -0.015748     -0.001160     -0.028562
      8.40067      6.69759      6.51981         0.020357      0.079301     -0.037029
      3.79534      4.09730      6.43762        -0.031476      0.012374      0.029701
     -1.50082      2.68540      1.62005        -0.004066     -0.006330      0.000028
     -1.43035     10.73600     11.39978        -0.011557     -0.005859     -0.024683
     -1.46776      5.30199     11.41097        -0.013413      0.021127      0.008488
      5.36160      1.30157      6.50291         0.019721     -0.012210      0.029698
      5.38643      9.16197      1.67190        -0.004222      0.009716      0.012916
      5.36344      6.82172      6.43514        -0.002929      0.011618     -0.004166
     -3.69444     11.80668      1.57385         0.002975      0.001912      0.002590
      1.53959      5.16605      8.23128         0.000776      0.003880      0.013489
      1.56462     10.65582      8.20145        -0.019516      0.003368     -0.040967
      8.37532      1.19943      3.31332         0.012540      0.007638      0.024382
      8.44054      9.24922     13.10851         0.008709     -0.000148     -0.013300
      8.40552      6.61945      3.27159         0.005997      0.005457     -0.009560
     10.64499      0.14045     13.12974        -0.014442     -0.000642      0.002288
      1.55017      2.78971     13.01669         0.006301     -0.013735     -0.014900
     11.72065      1.31729      1.95698         0.001678      0.000460      0.008387
     -1.88576      9.32883     11.71266         0.007054      0.011927      0.004803
      0.02812      5.49234     11.87576        -0.026346      0.001259      0.003945
     -1.79249      6.96240      8.00686         0.005449     -0.003477      0.010368
      1.93258      6.61361      7.97501        -0.001599     -0.000195     -0.003412
      6.86811      1.52334      6.83245        -0.011533      0.002841      0.003331
      4.91349     10.88140     13.16600         0.019509     -0.004824      0.011747
      6.79034      9.49131      2.16329        -0.002740     -0.002755      0.001492
     -4.79255     10.62405     12.78256         0.001890      0.000848     -0.002238
      8.84633      2.60258      3.00555        -0.006011     -0.019023     -0.007420
      4.98300      5.37055      6.67771         0.000940     -0.014538      0.007810
      4.93537      2.96869      3.40124         0.005709      0.012197      0.019688
      1.99116      8.97483     11.29159         0.001919     -0.009881     -0.011085
      0.06548     10.43625      7.83838         0.007037      0.001837      0.004359
      8.63958      4.99609      6.87899        -0.002776     -0.030229      0.001783
      0.13823      2.44612     12.56051        -0.001837      0.001716      0.000637
      2.04636      1.07481      1.53121        -0.012446      0.008161     -0.019896
      6.90622      6.47470      2.81236         0.006167      0.004256     -0.000624
     11.35748      3.76062      2.38837         0.010142      0.008519     -0.002794
     -2.29839     11.78151     12.06814         0.003858      0.004023     -0.002712
     -2.06238      4.18246     12.24734         0.005061      0.006100      0.001525
     11.13048      4.24784      7.53088        -0.000099     -0.020334     -0.019338
      4.34123      7.78334      7.00564         0.001885     -0.006049     -0.003450
      4.84420      0.26908      7.53218        -0.002052      0.052176     -0.025690
      4.30012      8.18352     12.37732         0.003471      0.016005      0.007087
      4.79736      8.03581      2.57103        -0.017071      0.030611     -0.015755
      4.26499      0.31505      2.47211         0.030989      0.041057      0.037928
     -4.20624      7.72971      7.16009        -0.011237     -0.016074     -0.013807
      2.11700      3.89795     12.08349         0.007333     -0.010643     -0.001981
      2.62768      3.77542      2.31436        -0.010645     -0.037607     -0.007017
      2.68834     11.61948     12.23260         0.011295     -0.015105     -0.000073
      9.00426      7.79937      2.52622        -0.016122     -0.013707      0.016809
      2.09818     11.70448      7.19339        -0.006006     -0.006666      0.007256
      2.55831      4.19661      7.66364         0.016188      0.000841     -0.014297
     -4.38473      8.17616     12.38251        -0.005055      0.001137      0.005723
      9.22342      0.14775      2.63136        -0.012226     -0.007153      0.006327
     -0.06289      2.81881      2.08396        -0.012097      0.000852      0.005027
      0.01070     10.95585     11.78758         0.019365      0.003853      0.005181
     -2.17962      6.58801     11.74004         0.021996     -0.028067     -0.007080
      0.15456      4.88615      7.70787         0.007890     -0.000076     -0.001497
      2.30304      9.38182      7.94725         0.011242     -0.009467      0.003637
      4.62305      2.57744      6.73772        -0.003423      0.002394      0.009791
      7.01397      9.10431     12.61049         0.002885     -0.004995     -0.003263
      4.47187     10.34468      1.87022        -0.004575      0.001792     -0.008683
      2.46471      1.60353     12.83689         0.002591     -0.002330      0.012869
      9.10384      5.35640      2.83408        -0.009490     -0.003196     -0.014904
      6.74554      7.11968      6.96281         0.013772      0.009504     -0.003620
      6.93002      0.99829      2.93722        -0.013687     -0.005711     -0.004210
     -2.38993      9.50822      7.74483         0.002800      0.015180     -0.015138
      2.47950      6.45046     11.73944        -0.008201     -0.030794      0.007428
      4.46116      5.49035      2.96162         0.015541      0.023380      0.001181
     11.24628      1.45785     12.65663         0.006160      0.004104     -0.008627
     -4.31053     10.49832      2.05526         0.002679      0.005070      0.006629
      9.33618      2.45504      6.92109         0.022788      0.012217      0.004413
     -1.60776      2.95660      0.12160        -0.002283     -0.007558      0.000792
     -1.56435     10.98745      9.85550         0.006059     -0.005984      0.036525
     -1.46815      4.94153      9.95158         0.002095     -0.004527     -0.021126
      3.77981      7.72284      9.82023        -0.001691     -0.003878      0.018485
      5.22275      0.72186      5.11644         0.000502     -0.012022     -0.016845
      5.39253      8.65545      0.24923        -0.001044     -0.015933     -0.008293
     -3.13666     11.63587      0.15365         0.009496     -0.008840      0.001590
     10.27674      4.00182      5.03530        -0.010582      0.007349     -0.024949
      5.38437      7.09953      4.89511        -0.002371     -0.007616      0.010568
     -3.48663      8.14664      9.68140         0.002590      0.002356      0.006662
      1.53539      4.89703      9.77264         0.002334      0.007486     -0.001907
      3.14787      4.22373      4.87444        -0.001890      0.000871     -0.003624
     10.08680      0.30408     14.55241         0.004665      0.006499     -0.000111
      8.51292      8.98343     14.61134         0.002052     -0.000041      0.027228
      8.52531      0.93627      4.85273        -0.008936      0.003325     -0.039637
      1.69225     11.21752      9.59241         0.002986      0.014010      0.051199
      1.56035      3.31961     14.43389        -0.003464      0.020104      0.001165
      8.42829      6.85117      4.75850        -0.003942     -0.021868      0.033494
 -----------------------------------------------------------------------------------
    total drift:                               -0.122241      0.004323     -0.214671


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1009.01806018 eV

  energy  without entropy=    -1009.01806018  energy(sigma->0) =    -1009.01806018
 
 d Force =-0.2370241E-03[-0.117E-02, 0.700E-03]  d Energy =-0.6148763E-03 0.378E-03
 d Force =-0.2044898E+01[-0.205E+01,-0.204E+01]  d Ewald  =-0.2210130E+01 0.165E+00


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


    POTLOK:  cpu time      2.2987: real time      2.3045


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


 stress matrix after NEB project (eV)
      0.07255     -0.04359     -0.04693
     -0.04645      0.18621      0.00437
     -0.04646      0.00735     -0.02979
  FORCES: max atom, RMS     0.104451    0.029508
  FORCE total and by dimension    0.308071    0.101890
  Stress total and by dimension    0.222074    0.186208
 Conjugate gradient step on ions:
 trial-energy change:    0.000615  1 .order    0.000232   -0.000708    0.001172
  (g-gl).g = 0.711E-03      g.g   = 0.794E-03  gl.gl    = 0.127E-02
 g(Force)  = 0.785E-03   g(Stress)= 0.941E-05 ortho     = 0.836E-04
 gamma     =   0.56114
 trial     =   0.84133
 opt step  =   0.15917  (harmonic =   0.31676) maximal distance =0.00033936
 next E    = -1009.018739   (d E  =  -0.00006)


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


    WAVPRE:  cpu time      0.0189: real time      0.0191
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      45262.33 KBytes
  max/ min on nodes  :       1545.66        987.06

    ORTHCH:  cpu time      0.1622: real time      0.1627
    POTLOK:  cpu time      2.3010: real time      2.3068
    EDDIAG:  cpu time      0.5471: real time      0.5486
    CHARGE:  cpu time      0.1807: real time      0.1812
     LOOP+:  cpu time    195.8551: real time    196.3906


--------------------------------------- Ionic step        5  -------------------------------------------




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


    POTLOK:  cpu time      0.4555: real time      0.4566
    SETDIJ:  cpu time      1.8681: real time      1.8727
    TRIAL :  cpu time      1.9115: real time      1.9170
    CORREC:  cpu time      3.2415: real time      3.2500
    CHARGE:  cpu time      0.1855: real time      0.1860
    --------------------------------------------
      LOOP:  cpu time      7.6697: real time      7.6900

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3574915E-01  (-0.5831385E-02)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3578782 magnetization      -0.0451736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05193791
  Ewald energy   TEWEN  =     -3502.37349797
  -Hartree energ DENC   =    -65941.54904985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.46298359
  PAW double counting   =     84555.57195283   -91989.68743424
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.73603784
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.98230398 eV

  energy without entropy =    -1008.98230398  energy(sigma->0) =    -1008.98230398


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




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


    POTLOK:  cpu time      0.5195: real time      0.5209
    SETDIJ:  cpu time      1.8668: real time      1.8725
    TRIAL :  cpu time      1.9375: real time      1.9432
    CORREC:  cpu time      3.2566: real time      3.2651
    CHARGE:  cpu time      0.1928: real time      0.1932
    --------------------------------------------
      LOOP:  cpu time      7.7743: real time      7.7963

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5796401E-02  (-0.1069435E-01)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3579114 magnetization      -0.0451081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05193791
  Ewald energy   TEWEN  =     -3502.37349797
  -Hartree energ DENC   =    -65941.73866601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.47376619
  PAW double counting   =     84555.56718347   -91989.79124254
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.45442301
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.98810038 eV

  energy without entropy =    -1008.98810038  energy(sigma->0) =    -1008.98810038


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




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


    POTLOK:  cpu time      0.4523: real time      0.4535
    SETDIJ:  cpu time      1.8577: real time      1.8624
    TRIAL :  cpu time      1.9052: real time      1.9106
    CORREC:  cpu time      3.2814: real time      3.2898
    CHARGE:  cpu time      0.1722: real time      0.1727
    --------------------------------------------
      LOOP:  cpu time      7.6696: real time      7.6902

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1070381E-01  (-0.4454229E-02)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3600363 magnetization      -0.0452979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05193791
  Ewald energy   TEWEN  =     -3502.37349797
  -Hartree energ DENC   =    -65941.58799136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48260235
  PAW double counting   =     84555.16109135   -91989.42871499
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.58107307
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.99880418 eV

  energy without entropy =    -1008.99880418  energy(sigma->0) =    -1008.99880418


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




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


    POTLOK:  cpu time      0.4577: real time      0.4588
    SETDIJ:  cpu time      1.8719: real time      1.8765
    TRIAL :  cpu time      1.9096: real time      1.9152
    CORREC:  cpu time      3.2993: real time      3.3079
    CHARGE:  cpu time      0.1603: real time      0.1608
    --------------------------------------------
      LOOP:  cpu time      7.6997: real time      7.7208

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4465810E-02  (-0.9759492E-02)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3613843 magnetization      -0.0456140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05193791
  Ewald energy   TEWEN  =     -3502.37349797
  -Hartree energ DENC   =    -65941.76077128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.49444913
  PAW double counting   =     84555.29180710   -91989.69123685
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.29279963
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.00326999 eV

  energy without entropy =    -1009.00326999  energy(sigma->0) =    -1009.00326999


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




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


    POTLOK:  cpu time      0.5197: real time      0.5211
    SETDIJ:  cpu time      1.8928: real time      1.8976
    TRIAL :  cpu time      1.8477: real time      1.8530
    CORREC:  cpu time      3.3162: real time      3.3259
    CHARGE:  cpu time      0.1597: real time      0.1602
    --------------------------------------------
      LOOP:  cpu time      7.7370: real time      7.7591

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9743343E-02  (-0.2050274E-02)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3603087 magnetization      -0.0454208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05193791
  Ewald energy   TEWEN  =     -3502.37349797
  -Hartree energ DENC   =    -65941.49361195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.49560410
  PAW double counting   =     84554.74840803   -91989.06163507
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.65705999
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01301334 eV

  energy without entropy =    -1009.01301334  energy(sigma->0) =    -1009.01301334


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




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5216: real time      0.5230
    SETDIJ:  cpu time      1.8591: real time      1.8638
    TRIAL :  cpu time      1.9779: real time      1.9835
    CORREC:  cpu time      3.2459: real time      3.2543
    CHARGE:  cpu time      0.1609: real time      0.1613
    --------------------------------------------
      LOOP:  cpu time      7.7666: real time      7.7873

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1989842E-02  (-0.9048591E-03)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3607151 magnetization      -0.0452722

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05193791
  Ewald energy   TEWEN  =     -3502.37349797
  -Hartree energ DENC   =    -65941.22806336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.49044900
  PAW double counting   =     84554.35582996   -91988.52607641
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.06242391
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01500318 eV

  energy without entropy =    -1009.01500318  energy(sigma->0) =    -1009.01500318


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




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4498: real time      0.4509
    SETDIJ:  cpu time      1.8892: real time      1.8939
    TRIAL :  cpu time      1.9451: real time      1.9506
    CORREC:  cpu time      3.2660: real time      3.2746
    CHARGE:  cpu time      0.1524: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time      7.7034: real time      7.7241

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9078909E-03  (-0.8763046E-03)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3604107 magnetization      -0.0451444

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05193791
  Ewald energy   TEWEN  =     -3502.37349797
  -Hartree energ DENC   =    -65941.32298038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.49638888
  PAW double counting   =     84554.48104794   -91988.69867778
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.92697127
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01591107 eV

  energy without entropy =    -1009.01591107  energy(sigma->0) =    -1009.01591107


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




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4442: real time      0.4454
    SETDIJ:  cpu time      1.8734: real time      1.8781
    TRIAL :  cpu time      1.9276: real time      1.9329
    CORREC:  cpu time      3.2912: real time      3.2998
    CHARGE:  cpu time      0.1752: real time      0.1757
    --------------------------------------------
      LOOP:  cpu time      7.7132: real time      7.7334

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8878978E-03  (-0.6103011E-03)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3586624 magnetization      -0.0451733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05193791
  Ewald energy   TEWEN  =     -3502.37349797
  -Hartree energ DENC   =    -65941.36258200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.49720578
  PAW double counting   =     84554.68019054   -91988.93332644
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.85356839
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01679897 eV

  energy without entropy =    -1009.01679897  energy(sigma->0) =    -1009.01679897


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




--------------------------------------- Iteration      5(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4653: real time      0.4666
    SETDIJ:  cpu time      1.8655: real time      1.8701
    TRIAL :  cpu time      1.9086: real time      1.9140
    CORREC:  cpu time      3.3120: real time      3.3209
    CHARGE:  cpu time      0.1518: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      7.7047: real time      7.7253

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6063878E-03  (-0.2930645E-03)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3596612 magnetization      -0.0453280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05193791
  Ewald energy   TEWEN  =     -3502.37349797
  -Hartree energ DENC   =    -65941.10862164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48497778
  PAW double counting   =     84554.50299675   -91988.64991015
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.20212963
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01740535 eV

  energy without entropy =    -1009.01740535  energy(sigma->0) =    -1009.01740535


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




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4438: real time      0.4449
    SETDIJ:  cpu time      1.8797: real time      1.8843
    TRIAL :  cpu time      1.8930: real time      1.8983
    CORREC:  cpu time      3.2371: real time      3.2458
    CHARGE:  cpu time      0.1525: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      7.6071: real time      7.6276

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2910000E-03  (-0.3587021E-03)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3595536 magnetization      -0.0454736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05193791
  Ewald energy   TEWEN  =     -3502.37349797
  -Hartree energ DENC   =    -65941.28350381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.49051899
  PAW double counting   =     84554.71805467   -91988.97797652
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.92007123
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01769635 eV

  energy without entropy =    -1009.01769635  energy(sigma->0) =    -1009.01769635


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




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4851: real time      0.4864
    SETDIJ:  cpu time      1.8782: real time      1.8829
    TRIAL :  cpu time      1.9117: real time      1.9173
    CORREC:  cpu time      3.3378: real time      3.3466
    CHARGE:  cpu time      0.1678: real time      0.1682
    --------------------------------------------
      LOOP:  cpu time      7.7816: real time      7.8027

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3629952E-03  (-0.1386199E-03)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3585535 magnetization      -0.0453738

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05193791
  Ewald energy   TEWEN  =     -3502.37349797
  -Hartree energ DENC   =    -65941.20834189
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48613716
  PAW double counting   =     84554.63303410   -91988.89322170
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.99094856
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01805935 eV

  energy without entropy =    -1009.01805935  energy(sigma->0) =    -1009.01805935


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




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4511: real time      0.4522
    SETDIJ:  cpu time      1.8882: real time      1.8929
    TRIAL :  cpu time      1.9111: real time      1.9165
    CORREC:  cpu time      3.3643: real time      3.3731
    CHARGE:  cpu time      0.1618: real time      0.1623
    --------------------------------------------
      LOOP:  cpu time      7.7774: real time      7.7983

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1379158E-03  (-0.1012388E-03)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3592061 magnetization      -0.0452628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05193791
  Ewald energy   TEWEN  =     -3502.37349797
  -Hartree energ DENC   =    -65941.02064388
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.47778655
  PAW double counting   =     84554.45683058   -91988.62774541
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.25970664
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01819727 eV

  energy without entropy =    -1009.01819727  energy(sigma->0) =    -1009.01819727


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




--------------------------------------- Iteration      5(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4455: real time      0.4467
    SETDIJ:  cpu time      1.8935: real time      1.8981
    TRIAL :  cpu time      1.8547: real time      1.8599
    CORREC:  cpu time      3.2605: real time      3.2705
    CHARGE:  cpu time      0.1626: real time      0.1630
    --------------------------------------------
      LOOP:  cpu time      7.6177: real time      7.6396

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9935453E-04  (-0.9690529E-04)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3589013 magnetization      -0.0452137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05193791
  Ewald energy   TEWEN  =     -3502.37349797
  -Hartree energ DENC   =    -65941.18653627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48329110
  PAW double counting   =     84554.66233474   -91988.90591630
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.02675142
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01829662 eV

  energy without entropy =    -1009.01829662  energy(sigma->0) =    -1009.01829662


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




--------------------------------------- Iteration      5(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4696: real time      0.4707
    SETDIJ:  cpu time      1.8865: real time      1.8912
    TRIAL :  cpu time      1.8699: real time      1.8750
    CORREC:  cpu time      3.3011: real time      3.3098
    CHARGE:  cpu time      0.1527: real time      0.1531
    --------------------------------------------
      LOOP:  cpu time      7.6811: real time      7.7012

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1017870E-03  (-0.6046714E-04)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3581543 magnetization      -0.0452757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05193791
  Ewald energy   TEWEN  =     -3502.37349797
  -Hartree energ DENC   =    -65941.19852922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48324302
  PAW double counting   =     84554.60852860   -91988.83605828
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.03086406
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01839841 eV

  energy without entropy =    -1009.01839841  energy(sigma->0) =    -1009.01839841


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




--------------------------------------- Iteration      5(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4457: real time      0.4469
    SETDIJ:  cpu time      1.8844: real time      1.8891
    TRIAL :  cpu time      2.0492: real time      2.0551
    CORREC:  cpu time      3.3411: real time      3.3499
    CHARGE:  cpu time      0.1636: real time      0.1641
    --------------------------------------------
      LOOP:  cpu time      7.8853: real time      7.9063

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6140603E-04  (-0.4487920E-04)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3585476 magnetization      -0.0453719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05193791
  Ewald energy   TEWEN  =     -3502.37349797
  -Hartree energ DENC   =    -65941.10541627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.47939887
  PAW double counting   =     84554.40846819   -91988.57200300
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.18418914
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01845981 eV

  energy without entropy =    -1009.01845981  energy(sigma->0) =    -1009.01845981


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




--------------------------------------- Iteration      5(  16)  ---------------------------------------


    POTLOK:  cpu time      0.5143: real time      0.5156
    SETDIJ:  cpu time      1.8951: real time      1.8998
    TRIAL :  cpu time      1.8718: real time      1.8771
    CORREC:  cpu time      3.2816: real time      3.2903
    CHARGE:  cpu time      0.1763: real time      0.1768
    --------------------------------------------
      LOOP:  cpu time      7.7402: real time      7.7609

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4765275E-04  (-0.4181395E-04)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3588108 magnetization      -0.0454144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05193791
  Ewald energy   TEWEN  =     -3502.37349797
  -Hartree energ DENC   =    -65941.21695357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48351127
  PAW double counting   =     84554.44481028   -91988.64920335
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.03595362
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01850747 eV

  energy without entropy =    -1009.01850747  energy(sigma->0) =    -1009.01850747


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




--------------------------------------- Iteration      5(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4463: real time      0.4474
    SETDIJ:  cpu time      1.8969: real time      1.9016
    TRIAL :  cpu time      1.8655: real time      1.8708
    CORREC:  cpu time      3.3507: real time      3.3595
    CHARGE:  cpu time      0.1530: real time      0.1535
    --------------------------------------------
      LOOP:  cpu time      7.7137: real time      7.7342

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4552709E-04  (-0.4531851E-04)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3582411 magnetization      -0.0453802

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05193791
  Ewald energy   TEWEN  =     -3502.37349797
  -Hartree energ DENC   =    -65941.27680911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48585502
  PAW double counting   =     84554.44749106   -91988.67407995
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.95629155
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01855299 eV

  energy without entropy =    -1009.01855299  energy(sigma->0) =    -1009.01855299


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




--------------------------------------- Iteration      5(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4465: real time      0.4477
    SETDIJ:  cpu time      1.8871: real time      1.8918
    TRIAL :  cpu time      1.8680: real time      1.8734
    CORREC:  cpu time      3.2725: real time      3.2812
    CHARGE:  cpu time      0.1522: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      7.6275: real time      7.6480

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3827245E-04  (-0.1788954E-04)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3585015 magnetization      -0.0453562

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05193791
  Ewald energy   TEWEN  =     -3502.37349797
  -Hartree energ DENC   =    -65941.15829003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48155366
  PAW double counting   =     84554.24372612   -91988.40710062
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.13376193
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01859127 eV

  energy without entropy =    -1009.01859127  energy(sigma->0) =    -1009.01859127


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




--------------------------------------- Iteration      5(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4459: real time      0.4471
    SETDIJ:  cpu time      1.9043: real time      1.9090
    TRIAL :  cpu time      1.9143: real time      1.9200
    CORREC:  cpu time      3.3040: real time      3.3126
    CHARGE:  cpu time      0.1678: real time      0.1682
    --------------------------------------------
      LOOP:  cpu time      7.7374: real time      7.7584

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1853300E-04  (-0.1631557E-04)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3590604 magnetization      -0.0453563

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05193791
  Ewald energy   TEWEN  =     -3502.37349797
  -Hartree energ DENC   =    -65941.20509429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48355064
  PAW double counting   =     84554.23526265   -91988.41670568
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.07090465
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01860980 eV

  energy without entropy =    -1009.01860980  energy(sigma->0) =    -1009.01860980


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




--------------------------------------- Iteration      5(  20)  ---------------------------------------


    POTLOK:  cpu time      0.5100: real time      0.5115
    SETDIJ:  cpu time      1.9004: real time      1.9051
    TRIAL :  cpu time      1.9071: real time      1.9129
    CORREC:  cpu time      3.3306: real time      3.3394
    CHARGE:  cpu time      0.1528: real time      0.1532
    --------------------------------------------
      LOOP:  cpu time      7.8019: real time      7.8233

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1692017E-04  (-0.1936294E-04)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3592703 magnetization      -0.0453835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05193791
  Ewald energy   TEWEN  =     -3502.37349797
  -Hartree energ DENC   =    -65941.31833261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48797475
  PAW double counting   =     84554.32097422   -91988.55396642
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.91055819
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01862672 eV

  energy without entropy =    -1009.01862672  energy(sigma->0) =    -1009.01862672


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




--------------------------------------- Iteration      5(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4459: real time      0.4470
    SETDIJ:  cpu time      1.8873: real time      1.8920
    TRIAL :  cpu time      1.9720: real time      1.9775
    CORREC:  cpu time      3.3423: real time      3.3510
    CHARGE:  cpu time      0.1520: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      7.8003: real time      7.8211

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1719002E-04  (-0.1063275E-04)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3588672 magnetization      -0.0454092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05193791
  Ewald energy   TEWEN  =     -3502.37349797
  -Hartree energ DENC   =    -65941.37491091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.49015428
  PAW double counting   =     84554.33716309   -91988.59360329
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.83272861
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01864391 eV

  energy without entropy =    -1009.01864391  energy(sigma->0) =    -1009.01864391


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




--------------------------------------- Iteration      5(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4453: real time      0.4465
    SETDIJ:  cpu time      1.8755: real time      1.8802
    TRIAL :  cpu time      1.8995: real time      1.9048
    CORREC:  cpu time      3.2742: real time      3.2846
    CHARGE:  cpu time      0.1524: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time      7.6481: real time      7.6703

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1055469E-04  (-0.9762103E-05)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3583988 magnetization      -0.0454270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05193791
  Ewald energy   TEWEN  =     -3502.37349797
  -Hartree energ DENC   =    -65941.30897375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48760091
  PAW double counting   =     84554.24112198   -91988.46406007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.92962507
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01865446 eV

  energy without entropy =    -1009.01865446  energy(sigma->0) =    -1009.01865446


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




--------------------------------------- Iteration      5(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4603: real time      0.4615
    SETDIJ:  cpu time      1.8989: real time      1.9036
    TRIAL :  cpu time      1.9621: real time      1.9677
    CORREC:  cpu time      3.2864: real time      3.2951
    EDDIAG:  cpu time      0.5009: real time      0.5022
    CHARGE:  cpu time      0.1502: real time      0.1506
    --------------------------------------------
      LOOP:  cpu time      8.2597: real time      8.2821

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9684838E-05  (-0.9371798E-05)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3582806 magnetization      -0.0454356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05193791
  Ewald energy   TEWEN  =     -3502.37349797
  -Hartree energ DENC   =    -65941.22728135
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48442689
  PAW double counting   =     84554.14807639   -91988.33178563
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.04738199
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01866415 eV

  energy without entropy =    -1009.01866415  energy(sigma->0) =    -1009.01866415


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


  average scaling for gradient   0.1621


 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 -85.7438       2 -53.8101       3 -54.3162       4 -54.2226       5 -53.8614
       6 -51.8363       7 -51.9702       8 -51.9434       9 -52.2114      10-105.9928
      11-105.8878      12-105.3789      13-105.9153      14-105.4163      15-106.0223
      16-104.8977      17-105.6385      18-105.5137      19-105.6919      20-105.6455
      21-105.3567      22-105.2373      23-105.6622      24 -84.9545      25 -85.4713
      26 -85.1992      27 -86.0765      28 -85.4234      29 -85.3135      30 -85.0321
      31 -85.2311      32 -86.0695      33 -85.5798      34 -84.8826      35 -85.3322
      36 -85.0019      37 -85.4138      38-125.3537      39-125.4728      40-126.2024
      41-123.6090      42-125.3964      43-126.8872      44-125.2144      45-125.5777
      46-125.2886      47-125.6292      48-125.4713      49-124.0012      50-123.9551
      51-126.8484      52-124.5774      53-125.5587      54-125.2566      55-126.3197
      56-125.1587      57-125.5460      58-125.3423      59-123.7520      60-125.4144
      61-126.7570      62-123.8183      63-126.2732      64-125.3455      65-123.6688
      66-126.2366      67-123.8343      68-125.3101      69-125.4465      70-126.7912
      71-125.3504      72-125.0395      73-125.6454      74-125.1013      75-125.4813
      76-125.3137      77-125.0792      78-125.9419      79-125.9388      80-125.0338
      81-125.6660      82-125.6422      83-125.3802      84-125.2236      85-125.5914
      86-125.1535      87-125.0396      88-125.0954      89-125.2429      90-125.2890
      91-125.3938      92-125.3395      93-126.5840      94-125.1783      95-123.8191
      96-125.9228      97-125.4305      98-125.3229      99-124.0105     100-126.3284
     101-123.7256     102-126.2673     103-123.8224     104-125.3188     105-125.3009
     106-126.6759     107-125.9141     108-125.4432     109-125.3906
 
 
 
 E-fermi :   1.7471     XC(G=0):  -6.5022     alpha+bet : -5.9105

 Fermi energy:         1.7470898125

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2661      1.00000
      2    -140.1685      1.00000
      3    -139.8066      1.00000
      4    -139.7543      1.00000
      5    -138.1509      1.00000
      6    -137.9053      1.00000
      7    -137.8773      1.00000
      8    -137.7711      1.00000
      9    -112.9998      1.00000
     10    -106.8462      1.00000
     11    -106.8174      1.00000
     12    -106.7392      1.00000
     13    -106.7115      1.00000
     14    -106.5139      1.00000
     15    -106.4862      1.00000
     16    -106.4692      1.00000
     17    -106.4629      1.00000
     18    -106.3389      1.00000
     19    -106.2384      1.00000
     20    -106.2025      1.00000
     21    -106.1797      1.00000
     22    -106.0607      1.00000
     23    -105.7226      1.00000
     24     -94.5157      1.00000
     25     -94.4941      1.00000
     26     -94.4395      1.00000
     27     -94.4209      1.00000
     28     -94.4022      1.00000
     29     -94.3381      1.00000
     30     -94.0485      1.00000
     31     -94.0361      1.00000
     32     -93.9973      1.00000
     33     -93.9868      1.00000
     34     -93.9863      1.00000
     35     -93.9347      1.00000
     36     -92.4041      1.00000
     37     -92.3606      1.00000
     38     -92.3303      1.00000
     39     -92.1541      1.00000
     40     -92.1243      1.00000
     41     -92.1112      1.00000
     42     -92.0959      1.00000
     43     -92.0835      1.00000
     44     -92.0724      1.00000
     45     -92.0298      1.00000
     46     -91.9683      1.00000
     47     -91.9628      1.00000
     48     -68.9363      1.00000
     49     -68.8872      1.00000
     50     -68.8679      1.00000
     51     -66.5863      1.00000
     52     -66.5750      1.00000
     53     -66.5647      1.00000
     54     -66.5567      1.00000
     55     -66.5451      1.00000
     56     -66.5371      1.00000
     57     -66.4810      1.00000
     58     -66.4703      1.00000
     59     -66.4529      1.00000
     60     -66.4523      1.00000
     61     -66.4451      1.00000
     62     -66.4240      1.00000
     63     -66.2699      1.00000
     64     -66.2461      1.00000
     65     -66.2369      1.00000
     66     -66.2281      1.00000
     67     -66.2262      1.00000
     68     -66.2160      1.00000
     69     -66.2131      1.00000
     70     -66.2034      1.00000
     71     -66.1998      1.00000
     72     -66.1792      1.00000
     73     -66.1672      1.00000
     74     -66.1541      1.00000
     75     -66.0936      1.00000
     76     -66.0733      1.00000
     77     -66.0336      1.00000
     78     -65.9930      1.00000
     79     -65.9770      1.00000
     80     -65.9609      1.00000
     81     -65.9395      1.00000
     82     -65.9353      1.00000
     83     -65.9331      1.00000
     84     -65.9141      1.00000
     85     -65.8931      1.00000
     86     -65.8761      1.00000
     87     -65.8258      1.00000
     88     -65.7917      1.00000
     89     -65.7508      1.00000
     90     -65.4895      1.00000
     91     -65.4501      1.00000
     92     -65.4112      1.00000
     93     -25.6717      1.00000
     94     -25.3489      1.00000
     95     -25.0011      1.00000
     96     -24.9784      1.00000
     97     -24.9277      1.00000
     98     -24.8557      1.00000
     99     -24.7070      1.00000
    100     -24.6378      1.00000
    101     -24.5993      1.00000
    102     -24.4967      1.00000
    103     -24.3088      1.00000
    104     -24.2904      1.00000
    105     -24.2169      1.00000
    106     -24.1624      1.00000
    107     -23.9335      1.00000
    108     -23.3459      1.00000
    109     -23.3161      1.00000
    110     -23.1766      1.00000
    111     -23.1107      1.00000
    112     -22.9293      1.00000
    113     -22.9141      1.00000
    114     -22.8253      1.00000
    115     -22.6529      1.00000
    116     -22.6475      1.00000
    117     -22.6008      1.00000
    118     -22.5478      1.00000
    119     -22.5330      1.00000
    120     -22.4449      1.00000
    121     -22.3904      1.00000
    122     -22.3368      1.00000
    123     -22.3098      1.00000
    124     -22.2750      1.00000
    125     -22.2644      1.00000
    126     -22.2253      1.00000
    127     -22.1787      1.00000
    128     -22.1687      1.00000
    129     -22.1316      1.00000
    130     -22.1040      1.00000
    131     -22.0992      1.00000
    132     -22.0309      1.00000
    133     -22.0251      1.00000
    134     -22.0020      1.00000
    135     -21.9791      1.00000
    136     -21.9536      1.00000
    137     -21.9355      1.00000
    138     -21.9161      1.00000
    139     -21.9089      1.00000
    140     -21.8970      1.00000
    141     -21.8908      1.00000
    142     -21.8695      1.00000
    143     -21.8518      1.00000
    144     -21.8222      1.00000
    145     -21.7949      1.00000
    146     -21.7711      1.00000
    147     -21.7568      1.00000
    148     -21.7528      1.00000
    149     -21.7356      1.00000
    150     -21.7116      1.00000
    151     -21.6735      1.00000
    152     -21.6341      1.00000
    153     -21.0322      1.00000
    154     -20.7723      1.00000
    155     -20.7446      1.00000
    156     -20.5766      1.00000
    157     -20.3325      1.00000
    158     -20.0660      1.00000
    159     -20.0535      1.00000
    160     -20.0353      1.00000
    161     -20.0160      1.00000
    162     -20.0023      1.00000
    163     -19.8623      1.00000
    164     -19.7331      1.00000
    165     -14.1156      1.00000
    166     -13.3039      1.00000
    167     -13.2618      1.00000
    168     -13.1753      1.00000
    169     -13.0259      1.00000
    170     -12.5989      1.00000
    171     -12.1873      1.00000
    172     -12.1785      1.00000
    173     -12.0945      1.00000
    174     -12.0456      1.00000
    175     -11.8321      1.00000
    176     -11.7794      1.00000
    177     -11.7565      1.00000
    178     -11.5198      1.00000
    179     -11.3886      1.00000
    180     -10.8248      1.00000
    181     -10.8177      1.00000
    182     -10.7619      1.00000
    183     -10.7086      1.00000
    184     -10.4511      1.00000
    185     -10.2984      1.00000
    186     -10.2481      1.00000
    187     -10.1804      1.00000
    188     -10.1590      1.00000
    189     -10.0993      1.00000
    190     -10.0197      1.00000
    191      -9.9283      1.00000
    192      -9.8921      1.00000
    193      -9.8094      1.00000
    194      -9.7708      1.00000
    195      -9.6873      1.00000
    196      -9.6536      1.00000
    197      -9.5444      1.00000
    198      -9.5016      1.00000
    199      -9.4122      1.00000
    200      -9.3651      1.00000
    201      -9.3255      1.00000
    202      -9.2757      1.00000
    203      -9.1324      1.00000
    204      -9.1218      1.00000
    205      -9.0753      1.00000
    206      -9.0540      1.00000
    207      -8.9792      1.00000
    208      -8.9254      1.00000
    209      -8.8964      1.00000
    210      -8.8778      1.00000
    211      -8.8589      1.00000
    212      -8.8083      1.00000
    213      -8.7899      1.00000
    214      -8.7722      1.00000
    215      -8.7265      1.00000
    216      -8.6556      1.00000
    217      -8.6121      1.00000
    218      -8.5784      1.00000
    219      -8.5180      1.00000
    220      -8.4835      1.00000
    221      -8.4237      1.00000
    222      -8.3990      1.00000
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    224      -8.2198      1.00000
    225      -7.9729      1.00000
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    227      -7.6320      1.00000
    228      -7.6017      1.00000
    229      -7.4529      1.00000
    230      -7.4285      1.00000
    231      -7.3783      1.00000
    232      -7.2491      1.00000
    233      -7.1707      1.00000
    234      -7.1270      1.00000
    235      -7.0617      1.00000
    236      -7.0386      1.00000
    237      -6.9915      1.00000
    238      -6.9509      1.00000
    239      -6.8553      1.00000
    240      -6.8270      1.00000
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    250      -6.5023      1.00000
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    254      -6.4364      1.00000
    255      -6.3855      1.00000
    256      -6.3783      1.00000
    257      -6.3492      1.00000
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    259      -6.3033      1.00000
    260      -6.2721      1.00000
    261      -6.2523      1.00000
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    263      -6.2099      1.00000
    264      -6.1121      1.00000
    265      -6.0902      1.00000
    266      -6.0519      1.00000
    267      -5.9657      1.00000
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    269      -5.8631      1.00000
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    272      -5.8162      1.00000
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    276      -5.6901      1.00000
    277      -5.6757      1.00000
    278      -5.5663      1.00000
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    280      -5.5105      1.00000
    281      -5.4989      1.00000
    282      -5.4668      1.00000
    283      -5.4184      1.00000
    284      -5.4110      1.00000
    285      -5.3680      1.00000
    286      -5.3586      1.00000
    287      -5.3524      1.00000
    288      -5.3448      1.00000
    289      -5.3262      1.00000
    290      -5.3102      1.00000
    291      -5.2818      1.00000
    292      -5.2451      1.00000
    293      -5.2189      1.00000
    294      -5.2049      1.00000
    295      -5.1757      1.00000
    296      -5.1503      1.00000
    297      -5.1458      1.00000
    298      -5.1216      1.00000
    299      -5.1108      1.00000
    300      -5.0986      1.00000
    301      -5.0862      1.00000
    302      -5.0721      1.00000
    303      -5.0602      1.00000
    304      -5.0539      1.00000
    305      -5.0290      1.00000
    306      -4.9807      1.00000
    307      -4.9775      1.00000
    308      -4.9611      1.00000
    309      -4.9252      1.00000
    310      -4.8926      1.00000
    311      -4.8646      1.00000
    312      -4.7371      1.00000
    313      -4.7277      1.00000
    314      -4.6944      1.00000
    315      -4.6822      1.00000
    316      -4.6577      1.00000
    317      -4.6532      1.00000
    318      -4.6143      1.00000
    319      -4.5812      1.00000
    320      -4.5113      1.00000
    321      -4.4820      1.00000
    322      -4.3897      1.00000
    323      -4.3704      1.00000
    324      -4.3380      1.00000
    325      -4.3287      1.00000
    326      -4.2991      1.00000
    327      -4.2803      1.00000
    328      -4.2407      1.00000
    329      -4.2346      1.00000
    330      -4.1953      1.00000
    331      -4.1877      1.00000
    332      -4.1454      1.00000
    333      -4.1218      1.00000
    334      -4.1031      1.00000
    335      -4.0816      1.00000
    336      -4.0636      1.00000
    337      -4.0453      1.00000
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    520      10.0691      0.00000
 Fermi energy:         1.7470898125

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2660      1.00000
      2    -140.1685      1.00000
      3    -139.8063      1.00000
      4    -139.7554      1.00000
      5    -138.1511      1.00000
      6    -137.9051      1.00000
      7    -137.8778      1.00000
      8    -137.7711      1.00000
      9    -113.1237      1.00000
     10    -106.8462      1.00000
     11    -106.8174      1.00000
     12    -106.7392      1.00000
     13    -106.7115      1.00000
     14    -106.5139      1.00000
     15    -106.4862      1.00000
     16    -106.4692      1.00000
     17    -106.4630      1.00000
     18    -106.3390      1.00000
     19    -106.2384      1.00000
     20    -106.2025      1.00000
     21    -106.1797      1.00000
     22    -106.0610      1.00000
     23    -105.7226      1.00000
     24     -94.5158      1.00000
     25     -94.4942      1.00000
     26     -94.4395      1.00000
     27     -94.4210      1.00000
     28     -94.4022      1.00000
     29     -94.3381      1.00000
     30     -94.0486      1.00000
     31     -94.0363      1.00000
     32     -93.9971      1.00000
     33     -93.9866      1.00000
     34     -93.9863      1.00000
     35     -93.9344      1.00000
     36     -92.4048      1.00000
     37     -92.3607      1.00000
     38     -92.3307      1.00000
     39     -92.1541      1.00000
     40     -92.1242      1.00000
     41     -92.1113      1.00000
     42     -92.0960      1.00000
     43     -92.0833      1.00000
     44     -92.0725      1.00000
     45     -92.0298      1.00000
     46     -91.9683      1.00000
     47     -91.9628      1.00000
     48     -69.0905      1.00000
     49     -69.0183      1.00000
     50     -68.9869      1.00000
     51     -66.5863      1.00000
     52     -66.5750      1.00000
     53     -66.5647      1.00000
     54     -66.5567      1.00000
     55     -66.5451      1.00000
     56     -66.5371      1.00000
     57     -66.4810      1.00000
     58     -66.4703      1.00000
     59     -66.4529      1.00000
     60     -66.4523      1.00000
     61     -66.4451      1.00000
     62     -66.4240      1.00000
     63     -66.2700      1.00000
     64     -66.2461      1.00000
     65     -66.2369      1.00000
     66     -66.2281      1.00000
     67     -66.2262      1.00000
     68     -66.2160      1.00000
     69     -66.2131      1.00000
     70     -66.2035      1.00000
     71     -66.1998      1.00000
     72     -66.1792      1.00000
     73     -66.1673      1.00000
     74     -66.1542      1.00000
     75     -66.0937      1.00000
     76     -66.0734      1.00000
     77     -66.0337      1.00000
     78     -65.9930      1.00000
     79     -65.9770      1.00000
     80     -65.9609      1.00000
     81     -65.9395      1.00000
     82     -65.9353      1.00000
     83     -65.9331      1.00000
     84     -65.9141      1.00000
     85     -65.8931      1.00000
     86     -65.8761      1.00000
     87     -65.8262      1.00000
     88     -65.7924      1.00000
     89     -65.7511      1.00000
     90     -65.4895      1.00000
     91     -65.4501      1.00000
     92     -65.4112      1.00000
     93     -25.6732      1.00000
     94     -25.3505      1.00000
     95     -25.0015      1.00000
     96     -24.9789      1.00000
     97     -24.9278      1.00000
     98     -24.8559      1.00000
     99     -24.7081      1.00000
    100     -24.6381      1.00000
    101     -24.6007      1.00000
    102     -24.4968      1.00000
    103     -24.3088      1.00000
    104     -24.2904      1.00000
    105     -24.2169      1.00000
    106     -24.1625      1.00000
    107     -23.9352      1.00000
    108     -23.3477      1.00000
    109     -23.3177      1.00000
    110     -23.1774      1.00000
    111     -23.1108      1.00000
    112     -22.9304      1.00000
    113     -22.9160      1.00000
    114     -22.8255      1.00000
    115     -22.6533      1.00000
    116     -22.6501      1.00000
    117     -22.6013      1.00000
    118     -22.5485      1.00000
    119     -22.5339      1.00000
    120     -22.4450      1.00000
    121     -22.3906      1.00000
    122     -22.3384      1.00000
    123     -22.3130      1.00000
    124     -22.2772      1.00000
    125     -22.2672      1.00000
    126     -22.2253      1.00000
    127     -22.1789      1.00000
    128     -22.1689      1.00000
    129     -22.1317      1.00000
    130     -22.1057      1.00000
    131     -22.1025      1.00000
    132     -22.0310      1.00000
    133     -22.0254      1.00000
    134     -22.0023      1.00000
    135     -21.9795      1.00000
    136     -21.9537      1.00000
    137     -21.9363      1.00000
    138     -21.9171      1.00000
    139     -21.9112      1.00000
    140     -21.8979      1.00000
    141     -21.8909      1.00000
    142     -21.8697      1.00000
    143     -21.8518      1.00000
    144     -21.8222      1.00000
    145     -21.7950      1.00000
    146     -21.7713      1.00000
    147     -21.7568      1.00000
    148     -21.7529      1.00000
    149     -21.7356      1.00000
    150     -21.7116      1.00000
    151     -21.6736      1.00000
    152     -21.6341      1.00000
    153     -21.0835      1.00000
    154     -20.7725      1.00000
    155     -20.7448      1.00000
    156     -20.5781      1.00000
    157     -20.3641      1.00000
    158     -20.0662      1.00000
    159     -20.0575      1.00000
    160     -20.0353      1.00000
    161     -20.0163      1.00000
    162     -20.0027      1.00000
    163     -19.8642      1.00000
    164     -19.7345      1.00000
    165     -14.1171      1.00000
    166     -13.3046      1.00000
    167     -13.2624      1.00000
    168     -13.1758      1.00000
    169     -13.0279      1.00000
    170     -12.5997      1.00000
    171     -12.1881      1.00000
    172     -12.1790      1.00000
    173     -12.0948      1.00000
    174     -12.0462      1.00000
    175     -11.8329      1.00000
    176     -11.7796      1.00000
    177     -11.7568      1.00000
    178     -11.5201      1.00000
    179     -11.3887      1.00000
    180     -10.8265      1.00000
    181     -10.8190      1.00000
    182     -10.7624      1.00000
    183     -10.7093      1.00000
    184     -10.4525      1.00000
    185     -10.2995      1.00000
    186     -10.2497      1.00000
    187     -10.1810      1.00000
    188     -10.1600      1.00000
    189     -10.1006      1.00000
    190     -10.0207      1.00000
    191      -9.9288      1.00000
    192      -9.8931      1.00000
    193      -9.8109      1.00000
    194      -9.7719      1.00000
    195      -9.6886      1.00000
    196      -9.6544      1.00000
    197      -9.5455      1.00000
    198      -9.5020      1.00000
    199      -9.4135      1.00000
    200      -9.3654      1.00000
    201      -9.3274      1.00000
    202      -9.2764      1.00000
    203      -9.1333      1.00000
    204      -9.1222      1.00000
    205      -9.0760      1.00000
    206      -9.0547      1.00000
    207      -8.9795      1.00000
    208      -8.9261      1.00000
    209      -8.8965      1.00000
    210      -8.8780      1.00000
    211      -8.8590      1.00000
    212      -8.8085      1.00000
    213      -8.7913      1.00000
    214      -8.7725      1.00000
    215      -8.7268      1.00000
    216      -8.6568      1.00000
    217      -8.6130      1.00000
    218      -8.5795      1.00000
    219      -8.5184      1.00000
    220      -8.4837      1.00000
    221      -8.4239      1.00000
    222      -8.3992      1.00000
    223      -8.2902      1.00000
    224      -8.2199      1.00000
    225      -7.9751      1.00000
    226      -7.8020      1.00000
    227      -7.6349      1.00000
    228      -7.6031      1.00000
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    230      -7.4292      1.00000
    231      -7.3794      1.00000
    232      -7.2626      1.00000
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    235      -7.0638      1.00000
    236      -7.0392      1.00000
    237      -6.9921      1.00000
    238      -6.9545      1.00000
    239      -6.8600      1.00000
    240      -6.8282      1.00000
    241      -6.7829      1.00000
    242      -6.7337      1.00000
    243      -6.6783      1.00000
    244      -6.6367      1.00000
    245      -6.6112      1.00000
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    250      -6.5036      1.00000
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    254      -6.4407      1.00000
    255      -6.3870      1.00000
    256      -6.3786      1.00000
    257      -6.3511      1.00000
    258      -6.3123      1.00000
    259      -6.3054      1.00000
    260      -6.2744      1.00000
    261      -6.2627      1.00000
    262      -6.2175      1.00000
    263      -6.2116      1.00000
    264      -6.1322      1.00000
    265      -6.0997      1.00000
    266      -6.0523      1.00000
    267      -5.9677      1.00000
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    270      -5.8489      1.00000
    271      -5.8324      1.00000
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    408       5.9592      0.00000
    409       6.0561      0.00000
    410       6.1464      0.00000
    411       6.1969      0.00000
    412       6.2224      0.00000
    413       6.2775      0.00000
    414       6.3106      0.00000
    415       6.3540      0.00000
    416       6.3780      0.00000
    417       6.4580      0.00000
    418       6.4947      0.00000
    419       6.5671      0.00000
    420       6.5865      0.00000
    421       6.6458      0.00000
    422       6.6710      0.00000
    423       6.6977      0.00000
    424       6.7206      0.00000
    425       6.7393      0.00000
    426       6.7522      0.00000
    427       6.7740      0.00000
    428       6.8227      0.00000
    429       6.8453      0.00000
    430       6.8574      0.00000
    431       6.8647      0.00000
    432       6.8939      0.00000
    433       6.9045      0.00000
    434       6.9366      0.00000
    435       6.9566      0.00000
    436       6.9843      0.00000
    437       6.9928      0.00000
    438       7.0659      0.00000
    439       7.0755      0.00000
    440       7.1017      0.00000
    441       7.1151      0.00000
    442       7.1206      0.00000
    443       7.1595      0.00000
    444       7.2026      0.00000
    445       7.2201      0.00000
    446       7.2831      0.00000
    447       7.2961      0.00000
    448       7.3160      0.00000
    449       7.3782      0.00000
    450       7.3847      0.00000
    451       7.4193      0.00000
    452       7.4656      0.00000
    453       7.4803      0.00000
    454       7.5149      0.00000
    455       7.5276      0.00000
    456       7.5698      0.00000
    457       7.6082      0.00000
    458       7.6196      0.00000
    459       7.6754      0.00000
    460       7.6822      0.00000
    461       7.6976      0.00000
    462       7.7153      0.00000
    463       7.7281      0.00000
    464       7.7372      0.00000
    465       7.7653      0.00000
    466       7.7987      0.00000
    467       7.8302      0.00000
    468       7.8603      0.00000
    469       7.8931      0.00000
    470       7.9172      0.00000
    471       7.9259      0.00000
    472       7.9680      0.00000
    473       8.0305      0.00000
    474       8.0454      0.00000
    475       8.0756      0.00000
    476       8.1047      0.00000
    477       8.1186      0.00000
    478       8.1455      0.00000
    479       8.2204      0.00000
    480       8.2338      0.00000
    481       8.2568      0.00000
    482       8.2653      0.00000
    483       8.3114      0.00000
    484       8.3433      0.00000
    485       8.3466      0.00000
    486       8.4222      0.00000
    487       8.4625      0.00000
    488       8.5134      0.00000
    489       8.5385      0.00000
    490       8.5760      0.00000
    491       8.6353      0.00000
    492       8.6694      0.00000
    493       8.6864      0.00000
    494       8.7619      0.00000
    495       8.7994      0.00000
    496       8.8284      0.00000
    497       8.8614      0.00000
    498       8.8935      0.00000
    499       8.9206      0.00000
    500       8.9352      0.00000
    501       8.9948      0.00000
    502       9.0595      0.00000
    503       9.1021      0.00000
    504       9.1180      0.00000
    505       9.1624      0.00000
    506       9.1777      0.00000
    507       9.2220      0.00000
    508       9.3037      0.00000
    509       9.3434      0.00000
    510       9.3800      0.00000
    511       9.4516      0.00000
    512       9.4914      0.00000
    513       9.5328      0.00000
    514       9.6039      0.00000
    515       9.6235      0.00000
    516       9.6873      0.00000
    517       9.7424      0.00000
    518       9.7961      0.00000
    519       9.8620      0.00000
    520       9.9706      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
-79.931  15.855 -16.200   0.009  -0.009   0.027   0.009  -0.010
 15.855   3.755  -6.503  -0.001   0.002  -0.005  -0.001   0.003
-16.200  -6.503  15.853   0.015  -0.036   0.029   0.008  -0.020
  0.009  -0.001   0.015 -72.582   0.002  -0.001 -63.301  -0.004
 -0.009   0.002  -0.036   0.002 -72.575   0.008  -0.004 -63.284
  0.027  -0.005   0.029  -0.001   0.008 -72.577   0.003  -0.003
  0.009  -0.001   0.008 -63.301  -0.004   0.003 -55.256  -0.007
 -0.010   0.003  -0.020  -0.004 -63.284  -0.003  -0.007 -55.234
  0.025  -0.005   0.017   0.003  -0.003 -63.290   0.005  -0.010
  0.009  -0.000  -0.017   8.991   0.050  -0.036   5.376   0.055
 -0.019  -0.003   0.045   0.050   8.889   0.098   0.055   5.262
  0.026   0.001  -0.032  -0.036   0.098   8.935  -0.040   0.108
  0.002   0.019  -0.021   0.008  -0.007   0.006   0.005  -0.006
 -0.002  -0.026   0.030   0.012   0.007  -0.007   0.013   0.006
  0.006   0.023  -0.027   0.004   0.011   0.003   0.004   0.013
  0.001  -0.051   0.059  -0.007   0.022   0.001  -0.006   0.018
  0.005   0.015  -0.018   0.006  -0.006   0.010   0.007  -0.005
  0.028  -0.010  -0.047  -0.009   0.004  -0.003  -0.009   0.003
 -0.039   0.013   0.059  -0.004  -0.006   0.004  -0.002  -0.005
  0.030  -0.011  -0.052  -0.002  -0.003   0.001  -0.001  -0.001
 -0.079   0.026   0.117   0.004  -0.019   0.003   0.003  -0.015
  0.019  -0.007  -0.034  -0.001   0.003  -0.011   0.000   0.002
 -0.055  -0.026   0.013   0.025  -0.005   0.011   0.024  -0.004
  0.076   0.034  -0.017  -0.028   0.017  -0.005  -0.028   0.016
 -0.064  -0.030   0.016  -0.004  -0.033  -0.009  -0.004  -0.033
  0.150   0.066  -0.033  -0.005   0.036  -0.034  -0.004   0.033
 -0.042  -0.020   0.010  -0.012  -0.003   0.027  -0.012  -0.002
  0.003   0.001  -0.003   0.009  -0.007   0.013   0.007  -0.005
 -0.002  -0.002  -0.002  -0.023   0.024  -0.021  -0.016   0.017
  0.001   0.001   0.002   0.015  -0.024   0.007   0.011  -0.017
  0.001   0.000  -0.001   0.007   0.010   0.014   0.005   0.007
  0.003   0.003   0.004   0.007  -0.044   0.024   0.005  -0.031
 -0.002  -0.002  -0.001   0.005   0.018  -0.027   0.004   0.013
  0.000   0.000   0.001  -0.008  -0.002   0.009  -0.006  -0.001
 -0.006  -0.002  -0.003  -0.013   0.020  -0.019  -0.016   0.019
  0.005  -0.002   0.004   0.026  -0.054   0.042   0.035  -0.055
 -0.003   0.002  -0.003  -0.022   0.044  -0.025  -0.027   0.049
 -0.001   0.000  -0.002  -0.005  -0.004  -0.010  -0.009  -0.010
 -0.006   0.003  -0.006  -0.025   0.079  -0.056  -0.023   0.088
  0.005  -0.001   0.004   0.007  -0.043   0.039   0.001  -0.044
 -0.000   0.001  -0.000   0.004   0.005  -0.012   0.009   0.005
 pseudopotential strength for first ion, spin component:           2
-79.962  15.891 -16.200   0.003   0.010   0.014   0.002   0.010
 15.891   3.733  -6.566   0.002  -0.009   0.003   0.003  -0.009
-16.200  -6.566  15.478  -0.003   0.011  -0.004  -0.000   0.004
  0.003   0.002  -0.003 -72.687  -0.013  -0.002 -63.381  -0.012
  0.010  -0.009   0.011  -0.013 -72.662  -0.008  -0.012 -63.359
  0.014   0.003  -0.004  -0.002  -0.008 -72.664  -0.001  -0.008
  0.002   0.003  -0.000 -63.381  -0.012  -0.001 -55.321  -0.011
  0.010  -0.009   0.004  -0.012 -63.359  -0.008  -0.011 -55.301
  0.012   0.004  -0.001  -0.001  -0.008 -63.362  -0.000  -0.007
 -0.012  -0.007   0.022   8.914  -0.002  -0.007   5.296   0.002
  0.038   0.015  -0.045  -0.002   8.919   0.002   0.002   5.292
 -0.014  -0.012   0.031  -0.007   0.002   8.921  -0.009   0.010
 -0.000   0.004   0.010   0.007   0.000   0.000   0.007  -0.001
 -0.017  -0.000  -0.020   0.017  -0.002   0.000   0.014   0.000
  0.010   0.001   0.017  -0.000   0.018  -0.005   0.000   0.014
 -0.012  -0.003  -0.037   0.000   0.005   0.016  -0.001   0.007
  0.013  -0.001   0.013   0.002  -0.000   0.006   0.002  -0.001
  0.014   0.001  -0.032  -0.002  -0.007   0.007  -0.000  -0.005
 -0.001  -0.005   0.043  -0.017   0.010  -0.007  -0.017   0.009
  0.004   0.004  -0.034   0.003  -0.022   0.009   0.001  -0.021
 -0.018  -0.008   0.080  -0.007   0.014  -0.028  -0.005   0.011
 -0.003   0.004  -0.024   0.002  -0.005  -0.000  -0.000  -0.004
 -0.021  -0.014   0.005  -0.007   0.011  -0.016  -0.008   0.011
  0.011   0.018  -0.009   0.022  -0.019   0.011   0.020  -0.019
 -0.012  -0.015   0.006  -0.003   0.029  -0.008  -0.003   0.028
  0.034   0.034  -0.014   0.011  -0.031   0.039   0.011  -0.032
 -0.003  -0.010   0.005  -0.002   0.009  -0.010  -0.002   0.009
  0.004   0.001  -0.011   0.003   0.002   0.003   0.002   0.001
 -0.006  -0.000   0.017  -0.005  -0.001  -0.001  -0.003  -0.002
  0.004   0.000  -0.011   0.003  -0.002  -0.003   0.002  -0.000
  0.001   0.000  -0.003   0.004   0.004   0.005   0.002   0.003
  0.007   0.000  -0.022  -0.003  -0.002  -0.001  -0.002   0.001
 -0.005  -0.000   0.014   0.005  -0.001  -0.004   0.003  -0.001
  0.000   0.000  -0.001  -0.004   0.000   0.003  -0.002   0.000
 -0.006  -0.006  -0.000  -0.008  -0.011  -0.000  -0.008  -0.009
  0.005   0.007   0.002   0.009   0.021  -0.006   0.011   0.016
 -0.003  -0.005  -0.001  -0.008  -0.004   0.017  -0.009  -0.001
 -0.001  -0.002   0.000  -0.011  -0.016  -0.014  -0.011  -0.015
 -0.006  -0.009  -0.002   0.017  -0.015   0.019   0.015  -0.008
  0.005   0.006   0.001  -0.021   0.012   0.002  -0.019   0.009
 -0.000  -0.001   0.000   0.009  -0.003  -0.008   0.009  -0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.000  -0.000   0.001  -0.000   0.000  -0.001  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001
  0.005   1.100  -0.001   0.039  -0.084   0.029  -0.042   0.090  -0.031   0.002  -0.004   0.002  -0.098   0.130  -0.113   0.247
  0.005  -0.001   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  -0.000
  0.000   0.039  -0.001   2.114  -0.205   0.166  -0.139   0.219  -0.177   0.005  -0.005   0.004   0.008   0.003   0.014  -0.038
 -0.000  -0.084   0.002  -0.205   2.527  -0.382   0.219  -0.579   0.407  -0.005   0.016  -0.010  -0.027   0.044  -0.013   0.080
  0.001   0.029  -0.002   0.166  -0.382   2.338  -0.177   0.407  -0.378   0.004  -0.010   0.011   0.050  -0.036   0.028  -0.064
 -0.000  -0.042   0.001  -0.139   0.219  -0.177   0.170  -0.234   0.189  -0.004   0.006  -0.005  -0.008  -0.003  -0.015   0.041
  0.000   0.090  -0.002   0.219  -0.579   0.407  -0.234   0.640  -0.435   0.006  -0.017   0.011   0.029  -0.048   0.014  -0.087
 -0.001  -0.031   0.002  -0.177   0.407  -0.378   0.189  -0.435   0.425  -0.005   0.011  -0.011  -0.054   0.039  -0.031   0.069
 -0.000   0.002  -0.000   0.005  -0.005   0.004  -0.004   0.006  -0.005   0.000  -0.000   0.000  -0.000   0.001   0.001  -0.001
  0.000  -0.004   0.000  -0.005   0.016  -0.010   0.006  -0.017   0.011  -0.000   0.000  -0.000  -0.001   0.001   0.000   0.003
 -0.000   0.002  -0.000   0.004  -0.010   0.011  -0.005   0.011  -0.011   0.000  -0.000   0.000   0.001  -0.001   0.001  -0.002
 -0.000  -0.098   0.000   0.008  -0.027   0.050  -0.008   0.029  -0.054  -0.000  -0.001   0.001   1.994   0.012  -0.013   0.025
  0.000   0.130  -0.000   0.003   0.044  -0.036  -0.003  -0.048   0.039   0.001   0.001  -0.001   0.012   1.983   0.017  -0.040
 -0.000  -0.113   0.000   0.014  -0.013   0.028  -0.015   0.014  -0.031   0.001   0.000   0.001  -0.013   0.017   1.991   0.033
  0.001   0.247  -0.000  -0.038   0.080  -0.064   0.041  -0.087   0.069  -0.001   0.003  -0.002   0.025  -0.040   0.033   1.930
 -0.000  -0.076   0.000   0.036  -0.027   0.012  -0.039   0.030  -0.013   0.002  -0.001   0.000  -0.006   0.011  -0.012   0.023
 -0.000   0.010   0.000  -0.011   0.015  -0.016   0.012  -0.016   0.017  -0.000   0.000  -0.000  -0.010   0.001   0.002  -0.000
  0.000  -0.011  -0.000   0.014  -0.023   0.017  -0.016   0.025  -0.018   0.000  -0.001   0.000   0.001  -0.010  -0.001   0.002
 -0.000   0.008   0.000  -0.005   0.024  -0.011   0.006  -0.027   0.011  -0.000   0.001  -0.000   0.002  -0.001  -0.013  -0.002
  0.001  -0.021  -0.000   0.017  -0.045   0.039  -0.019   0.049  -0.043   0.000  -0.001   0.001  -0.000   0.002  -0.002  -0.008
 -0.000   0.005   0.000  -0.004   0.012  -0.014   0.004  -0.013   0.015  -0.000   0.000  -0.000  -0.000  -0.001   0.002  -0.001
 -0.000   0.001   0.000  -0.002   0.002  -0.002   0.002  -0.002   0.002  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.001  -0.000   0.002  -0.003   0.002  -0.002   0.003  -0.003   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.001   0.000  -0.001   0.004  -0.001   0.001  -0.004   0.002  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.003  -0.000   0.002  -0.007   0.006  -0.003   0.007  -0.006   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.001   0.000  -0.000   0.002  -0.002   0.001  -0.002   0.002  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.001   0.000   0.000  -0.005   0.006  -0.009   0.004  -0.006   0.006  -0.000   0.000  -0.000   0.003   0.001   0.002   0.000
  0.001  -0.003  -0.000   0.013  -0.017   0.016  -0.009   0.015  -0.013   0.000  -0.000   0.000  -0.005   0.002  -0.001   0.001
 -0.001   0.002   0.000  -0.007   0.014  -0.006   0.005  -0.011   0.007  -0.000   0.000  -0.000  -0.002  -0.006   0.001  -0.000
 -0.000   0.000   0.000  -0.004  -0.002  -0.008   0.003  -0.001   0.006  -0.000   0.000  -0.000  -0.002  -0.001  -0.004  -0.002
 -0.001   0.003   0.000  -0.007   0.027  -0.017   0.007  -0.022   0.015  -0.000   0.001  -0.000   0.001  -0.000   0.002  -0.006
  0.001  -0.002  -0.000   0.001  -0.013   0.015  -0.003   0.011  -0.011   0.000  -0.000   0.000  -0.000  -0.001  -0.001   0.002
 -0.000   0.000   0.000   0.003   0.001  -0.003  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.002  -0.001   0.000   0.001
 -0.000   0.000   0.000  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.002  -0.002   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   0.002  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.003  -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  -0.000  -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   0.001  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001
 -0.000  -0.611   0.001  -0.153   0.363  -0.254   0.167  -0.396   0.278  -0.005   0.011  -0.008  -0.069   0.107  -0.098   0.208
  0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.001  -0.001   0.001  -0.002
 -0.000  -0.153   0.000  -0.042   0.077  -0.058   0.043  -0.087   0.065  -0.001   0.002  -0.002  -0.045   0.070  -0.002   0.031
  0.001   0.363  -0.001   0.077  -0.190   0.130  -0.087   0.211  -0.147   0.002  -0.006   0.004   0.022  -0.057   0.088  -0.105
 -0.001  -0.254   0.000  -0.058   0.130  -0.105   0.065  -0.147   0.116  -0.002   0.004  -0.003  -0.042   0.028  -0.005   0.111
  0.000   0.167  -0.000   0.043  -0.087   0.065  -0.044   0.098  -0.073   0.001  -0.003   0.002   0.049  -0.076   0.002  -0.034
 -0.001  -0.396   0.001  -0.087   0.211  -0.147   0.098  -0.234   0.167  -0.003   0.007  -0.005  -0.024   0.062  -0.096   0.114
  0.001   0.278  -0.001   0.065  -0.147   0.116  -0.073   0.167  -0.127   0.002  -0.005   0.004   0.046  -0.031   0.006  -0.121
 -0.000  -0.005   0.000  -0.001   0.002  -0.002   0.001  -0.003   0.002  -0.000   0.000  -0.000  -0.002   0.003  -0.000   0.001
  0.000   0.011  -0.000   0.002  -0.006   0.004  -0.003   0.007  -0.005   0.000  -0.000   0.000   0.001  -0.002   0.003  -0.004
 -0.000  -0.008   0.000  -0.002   0.004  -0.003   0.002  -0.005   0.004  -0.000   0.000  -0.000  -0.002   0.001  -0.000   0.004
 -0.000  -0.069   0.001  -0.045   0.022  -0.042   0.049  -0.024   0.046  -0.002   0.001  -0.002  -0.002   0.010  -0.011   0.020
  0.000   0.107  -0.001   0.070  -0.057   0.028  -0.076   0.062  -0.031   0.003  -0.002   0.001   0.010  -0.011   0.016  -0.032
 -0.000  -0.098   0.001  -0.002   0.088  -0.005   0.002  -0.096   0.006  -0.000   0.003  -0.000  -0.011   0.016  -0.009   0.030
  0.001   0.208  -0.002   0.031  -0.105   0.111  -0.034   0.114  -0.121   0.001  -0.004   0.004   0.020  -0.032   0.030  -0.056
 -0.000  -0.064   0.000   0.009   0.023  -0.053  -0.010  -0.025   0.057   0.000   0.001  -0.002  -0.006   0.011  -0.009   0.018
 -0.000   0.005  -0.000   0.001  -0.002   0.002  -0.001   0.002  -0.002   0.000  -0.000   0.000  -0.004   0.002   0.003  -0.001
  0.000  -0.007   0.000  -0.002   0.004  -0.003   0.002  -0.004   0.003  -0.000   0.000  -0.000   0.002  -0.005  -0.001   0.004
 -0.000   0.007  -0.000   0.001  -0.004   0.002  -0.001   0.004  -0.002   0.000  -0.000   0.000   0.003  -0.001  -0.007  -0.003
  0.001  -0.014   0.000  -0.003   0.008  -0.006   0.003  -0.008   0.006  -0.000   0.000  -0.000  -0.001   0.004  -0.003   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   0.001  -0.003   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  -0.001  -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  -0.001  -0.000  -0.000   0.000
  0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001
 -0.001  -0.002   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000   0.000  -0.001   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   0.003  -0.000  -0.001  -0.002  -0.000  -0.001   0.002  -0.001   0.000  -0.000   0.000   0.004  -0.001   0.000  -0.001
 -0.001  -0.004   0.000   0.002   0.002  -0.000   0.001  -0.003   0.002  -0.000   0.000  -0.000  -0.005   0.004  -0.001   0.004
  0.001   0.003  -0.000  -0.002   0.001   0.002  -0.001   0.002  -0.001   0.000  -0.000   0.000  -0.000  -0.006   0.003  -0.001
  0.000   0.002  -0.000  -0.001  -0.003  -0.002  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.001  -0.002  -0.006  -0.003
  0.001   0.005  -0.000   0.002   0.001   0.001  -0.002   0.004  -0.003   0.000  -0.000   0.000   0.000  -0.001   0.005  -0.008
 -0.001  -0.003   0.000  -0.003   0.001   0.002   0.001  -0.002   0.002  -0.000   0.000  -0.000  -0.001  -0.001  -0.001   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  -0.002   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001   0.001  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.001  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000
  0.000   0.000   0.000   0.000   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   0.001   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  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0048: real time      0.0048
    FORNL :  cpu time      0.2627: real time      0.2635
    STRESS:  cpu time      2.9587: real time      2.9666
    FORCOR:  cpu time      0.4104: real time      0.4113
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   962.05194   962.05194   962.05194
  Ewald   -1132.22213   464.22701 -2834.71609  1934.26077  -567.00222  1170.17194
  Hartree 22065.81498 23496.25877 20379.13969  1767.87307  -501.27542  1164.35983
  E(xc)   -4580.99090 -4581.19717 -4580.18589     0.33672    -0.16824     0.25364
  Local  -36288.51456-39318.92007-32898.88418 -3700.76291  1068.54238 -2339.96366
  n-local   424.43782   429.93358   416.08296    -3.13755    10.29934     3.42244
  augment  3760.77400  3761.50150  3761.97379     0.20392     0.37026     2.18727
  Kinetic 14788.55208 14786.03806 14794.41886     1.21370   -10.77622    -0.45764
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.09678    -0.10638    -0.11893    -0.01229    -0.01011    -0.02618
  in kB      -0.06517    -0.07163    -0.08008    -0.00827    -0.00681    -0.01763
  external pressure =       -0.07 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2379.33
      direct lattice vectors                 reciprocal lattice vectors
    13.711686784  0.056099233  0.034123725     0.072759927  0.041944948 -0.000422168
    -6.812434993 11.817613589  0.040079336    -0.000344291  0.084422496 -0.000446383
     0.040250948  0.077623646 14.649566341    -0.000168540 -0.000328673  0.068263611

  length of vectors
    13.711844005 13.640632970 14.649827287     0.083985498  0.084424378  0.068264610


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.425E+03 0.151E+03 -.147E+04   -.428E+03 -.153E+03 0.148E+04   0.253E+01 0.216E+01 -.598E+01
   -.189E+03 0.154E+03 -.229E+03   0.192E+03 -.148E+03 0.230E+03   -.329E+01 -.603E+01 -.136E+01
   -.306E+03 0.318E+03 -.256E+02   0.311E+03 -.312E+03 0.270E+02   -.432E+01 -.661E+01 -.136E+01
   0.263E+03 -.123E+03 0.136E+03   -.268E+03 0.115E+03 -.138E+03   0.498E+01 0.772E+01 0.179E+01
   0.234E+03 -.174E+03 0.253E+03   -.238E+03 0.168E+03 -.254E+03   0.380E+01 0.571E+01 0.104E+01
   0.194E+03 -.217E+03 0.223E+03   -.196E+03 0.209E+03 -.221E+03   0.213E+01 0.750E+01 -.234E+01
   0.331E+03 -.955E+02 0.289E+03   -.334E+03 0.899E+02 -.287E+03   0.314E+01 0.566E+01 -.246E+01
   -.263E+03 0.792E+02 -.282E+03   0.266E+03 -.736E+02 0.279E+03   -.299E+01 -.566E+01 0.232E+01
   -.499E+03 0.191E+03 -.179E+02   0.505E+03 -.185E+03 0.161E+02   -.550E+01 -.543E+01 0.180E+01
   -.182E+03 -.131E+03 0.904E+02   0.181E+03 0.129E+03 -.895E+02   0.406E+00 0.176E+01 -.885E+00
   0.254E+03 -.436E+02 0.103E+03   -.254E+03 0.431E+02 -.103E+03   -.852E-01 0.530E+00 -.341E+00
   -.480E+02 0.179E+03 0.114E+03   0.441E+02 -.182E+03 -.117E+03   0.387E+01 0.306E+01 0.330E+01
   -.283E+03 0.339E+02 -.133E+03   0.283E+03 -.330E+02 0.132E+03   0.438E+00 -.837E+00 0.807E+00
   0.607E+02 -.196E+03 -.127E+03   -.567E+02 0.200E+03 0.131E+03   -.399E+01 -.318E+01 -.373E+01
   0.186E+03 0.139E+03 -.107E+03   -.185E+03 -.138E+03 0.106E+03   -.646E+00 -.130E+01 0.118E+01
   -.161E+03 0.264E+03 0.178E+03   0.156E+03 -.261E+03 -.181E+03   0.537E+01 -.299E+01 0.259E+01
   -.171E+03 -.202E+03 0.239E+03   0.175E+03 0.199E+03 -.231E+03   -.369E+01 0.343E+01 -.802E+01
   -.274E+03 -.131E+03 0.325E+03   0.276E+03 0.132E+03 -.319E+03   -.150E+01 -.666E+00 -.657E+01
   0.310E+02 0.355E+03 0.273E+03   -.329E+02 -.347E+03 -.275E+03   0.192E+01 -.815E+01 0.144E+01
   -.186E+02 -.300E+03 -.266E+03   0.200E+02 0.292E+03 0.267E+03   -.147E+01 0.821E+01 -.143E+01
   0.200E+03 0.120E+03 -.309E+03   -.203E+03 -.119E+03 0.302E+03   0.257E+01 -.840E+00 0.720E+01
   -.152E+02 -.498E+03 0.106E+02   0.202E+02 0.499E+03 -.683E+01   -.500E+01 -.847E+00 -.372E+01
   0.343E+03 0.180E+03 -.171E+03   -.347E+03 -.177E+03 0.163E+03   0.431E+01 -.326E+01 0.831E+01
   -.222E+02 -.102E+03 -.756E+02   0.226E+02 0.102E+03 0.759E+02   -.424E+00 -.377E+00 -.271E+00
   -.125E+02 -.117E+03 -.135E+03   0.128E+02 0.115E+03 0.140E+03   -.346E+00 0.158E+01 -.465E+01
   0.121E+03 0.333E+02 -.122E+03   -.124E+03 -.337E+02 0.119E+03   0.352E+01 0.440E+00 0.248E+01
   0.170E+03 0.715E+02 -.343E+02   -.172E+03 -.698E+02 0.304E+02   0.269E+01 -.180E+01 0.405E+01
   0.111E+03 -.948E+01 -.536E+02   -.110E+03 0.113E+02 0.508E+02   -.177E+01 -.194E+01 0.293E+01
   0.414E+02 -.195E+03 -.477E+02   -.408E+02 0.194E+03 0.517E+02   -.650E+00 0.829E+00 -.419E+01
   -.936E+02 0.698E+02 -.736E+02   0.931E+02 -.694E+02 0.733E+02   0.504E+00 -.419E+00 0.309E+00
   0.261E+02 0.135E+03 0.102E+03   -.271E+02 -.134E+03 -.106E+03   0.105E+01 -.856E+00 0.431E+01
   -.139E+03 0.829E+00 0.676E+02   0.141E+03 -.268E+01 -.636E+02   -.243E+01 0.194E+01 -.421E+01
   0.992E+01 0.140E+03 0.140E+03   -.103E+02 -.139E+03 -.145E+03   0.437E+00 -.133E+01 0.448E+01
   0.130E+02 0.937E+02 0.611E+02   -.132E+02 -.943E+02 -.616E+02   0.190E+00 0.561E+00 0.518E+00
   -.146E+03 -.518E+02 0.129E+03   0.149E+03 0.518E+02 -.127E+03   -.361E+01 -.518E-01 -.183E+01
   0.901E+02 -.617E+02 0.630E+02   -.895E+02 0.613E+02 -.629E+02   -.596E+00 0.400E+00 -.128E+00
   -.105E+03 0.535E+01 0.484E+02   0.104E+03 -.721E+01 -.457E+02   0.182E+01 0.195E+01 -.290E+01
   -.165E+03 0.177E+02 -.221E+03   0.168E+03 -.423E+02 0.236E+03   -.270E+01 0.247E+02 -.155E+02
   -.140E+03 0.490E+01 -.305E+03   0.141E+03 -.337E+02 0.321E+03   -.112E+01 0.288E+02 -.156E+02
   0.171E+03 -.140E+03 -.344E+03   -.163E+03 0.152E+03 0.369E+03   -.770E+01 -.124E+02 -.254E+02
   -.290E+03 -.418E+02 0.237E+03   0.312E+03 0.434E+02 -.243E+03   -.215E+02 -.163E+01 0.660E+01
   0.172E+03 -.170E+02 0.249E+03   -.177E+03 0.451E+02 -.262E+03   0.509E+01 -.281E+02 0.124E+02
   0.185E+03 -.203E+02 -.177E+03   -.175E+03 0.346E+02 0.197E+03   -.999E+01 -.144E+02 -.202E+02
   -.800E+02 -.132E+03 0.119E+03   0.107E+03 0.122E+03 -.120E+03   -.274E+02 0.100E+02 0.129E+01
   0.489E+02 -.204E+03 -.259E+03   -.282E+02 0.220E+03 0.281E+03   -.207E+02 -.152E+02 -.222E+02
   0.158E+03 -.204E+02 0.204E+03   -.161E+03 0.451E+02 -.219E+03   0.314E+01 -.247E+02 0.148E+02
   0.116E+03 0.147E+02 0.308E+03   -.116E+03 0.132E+02 -.323E+03   0.344E+00 -.280E+02 0.151E+02
   -.237E+02 -.433E+02 -.147E+03   0.287E+02 0.150E+02 0.159E+03   -.501E+01 0.284E+02 -.115E+02
   -.193E+03 0.234E+02 0.202E+03   0.212E+03 -.207E+02 -.203E+03   -.194E+02 -.271E+01 0.123E+01
   0.214E+03 -.123E+02 -.182E+03   -.234E+03 0.969E+01 0.183E+03   0.196E+02 0.263E+01 -.830E+00
   -.156E+03 0.168E+03 0.261E+03   0.145E+03 -.182E+03 -.282E+03   0.104E+02 0.140E+02 0.212E+02
   0.443E+02 -.813E+02 -.119E+02   -.602E+02 0.822E+02 0.151E+02   0.160E+02 -.967E+00 -.316E+01
   -.511E+02 0.199E+03 0.249E+03   0.302E+02 -.215E+03 -.270E+03   0.210E+02 0.159E+02 0.213E+02
   0.776E+02 0.130E+03 -.128E+03   -.104E+03 -.120E+03 0.130E+03   0.269E+02 -.103E+02 -.157E+01
   -.173E+03 0.119E+03 0.349E+03   0.165E+03 -.130E+03 -.374E+03   0.800E+01 0.110E+02 0.252E+02
   -.214E+03 -.278E+03 0.814E+02   0.209E+03 0.308E+03 -.729E+02   0.562E+01 -.301E+02 -.854E+01
   -.160E+03 -.296E+03 0.254E+02   0.152E+03 0.329E+03 -.199E+02   0.790E+01 -.328E+02 -.550E+01
   0.374E+03 -.610E+02 -.489E+02   -.401E+03 0.472E+02 0.630E+02   0.275E+02 0.139E+02 -.141E+02
   -.315E+03 0.296E+03 -.114E+03   0.327E+03 -.306E+03 0.125E+03   -.127E+02 0.108E+02 -.117E+02
   -.770E+02 -.348E+03 0.148E+03   0.619E+02 0.378E+03 -.148E+03   0.151E+02 -.299E+02 -.412E+00
   0.416E+03 -.172E+03 0.884E+01   -.443E+03 0.172E+03 0.741E+01   0.275E+02 -.329E+00 -.163E+02
   -.177E+03 0.220E+03 -.184E+03   0.185E+03 -.230E+03 0.195E+03   -.856E+01 0.979E+01 -.116E+02
   0.411E+03 -.197E+03 0.720E+02   -.443E+03 0.194E+03 -.626E+02   0.316E+02 0.330E+01 -.947E+01
   -.620E+02 0.289E+03 0.450E+02   0.832E+02 -.295E+03 -.300E+02   -.213E+02 0.546E+01 -.151E+02
   0.156E+03 -.357E+03 0.186E+03   -.166E+03 0.368E+03 -.198E+03   0.101E+02 -.111E+02 0.120E+02
   -.381E+03 0.202E+03 -.643E+02   0.411E+03 -.199E+03 0.531E+02   -.307E+02 -.258E+01 0.113E+02
   0.201E+03 -.236E+03 0.170E+03   -.210E+03 0.246E+03 -.182E+03   0.889E+01 -.101E+02 0.116E+02
   0.562E+02 -.264E+03 -.547E+02   -.771E+02 0.269E+03 0.395E+02   0.210E+02 -.494E+01 0.152E+02
   -.407E+03 0.295E+02 0.101E+02   0.434E+03 -.130E+02 -.207E+02   -.276E+02 -.165E+02 0.107E+02
   -.410E+03 0.248E+03 0.547E+01   0.438E+03 -.248E+03 -.201E+02   -.282E+02 -.266E+00 0.146E+02
   0.166E+03 0.312E+03 -.111E+03   -.152E+03 -.342E+03 0.111E+03   -.144E+02 0.298E+02 0.475E+00
   0.170E+03 0.270E+03 -.123E+03   -.162E+03 -.300E+03 0.117E+03   -.790E+01 0.307E+02 0.619E+01
   0.171E+03 0.321E+03 -.295E+02   -.164E+03 -.354E+03 0.233E+02   -.728E+01 0.332E+02 0.621E+01
   0.622E+02 -.135E+03 -.323E+03   -.402E+02 0.140E+03 0.347E+03   -.220E+02 -.541E+01 -.240E+02
   0.478E+02 -.218E+03 -.365E+03   -.242E+02 0.230E+03 0.386E+03   -.236E+02 -.121E+02 -.204E+02
   0.686E+02 0.956E+02 -.344E+03   -.799E+02 -.744E+02 0.361E+03   0.113E+02 -.212E+02 -.177E+02
   -.599E+02 0.263E+03 0.340E+03   0.364E+02 -.278E+03 -.364E+03   0.236E+02 0.148E+02 0.238E+02
   -.103E+03 -.103E+03 0.263E+03   0.117E+03 0.806E+02 -.277E+03   -.139E+02 0.227E+02 0.136E+02
   0.188E+03 0.158E+03 -.208E+03   -.202E+03 -.135E+03 0.221E+03   0.138E+02 -.228E+02 -.130E+02
   -.631E+02 0.126E+03 0.307E+03   0.419E+02 -.132E+03 -.332E+03   0.213E+02 0.620E+01 0.247E+02
   0.135E+03 0.123E+03 -.208E+03   -.154E+03 -.108E+03 0.220E+03   0.196E+02 -.151E+02 -.115E+02
   -.127E+03 -.120E+03 0.197E+03   0.147E+03 0.104E+03 -.208E+03   -.197E+02 0.152E+02 0.110E+02
   -.981E+02 -.104E+03 0.382E+03   0.109E+03 0.839E+02 -.404E+03   -.109E+02 0.206E+02 0.223E+02
   0.885E+02 -.411E+03 -.248E+03   -.660E+02 0.427E+03 0.271E+03   -.226E+02 -.159E+02 -.237E+02
   -.445E+02 0.247E+03 0.362E+03   0.207E+02 -.259E+03 -.382E+03   0.239E+02 0.114E+02 0.200E+02
   0.222E+03 -.956E+02 0.398E+03   -.234E+03 0.933E+02 -.420E+03   0.121E+02 0.233E+01 0.221E+02
   -.186E+03 0.687E+02 -.399E+03   0.196E+03 -.667E+02 0.418E+03   -.102E+02 -.202E+01 -.195E+02
   0.210E+03 -.731E+02 0.395E+03   -.220E+03 0.704E+02 -.414E+03   0.978E+01 0.275E+01 0.188E+02
   0.173E+03 -.106E+02 0.273E+03   -.169E+03 0.310E+02 -.296E+03   -.388E+01 -.204E+02 0.222E+02
   -.183E+03 0.154E+02 -.288E+03   0.179E+03 -.353E+02 0.310E+03   0.428E+01 0.200E+02 -.222E+02
   -.347E+03 0.205E+03 -.282E+03   0.360E+03 -.204E+03 0.302E+03   -.130E+02 -.658E+00 -.202E+02
   0.124E+03 -.243E+03 -.910E+02   -.129E+03 0.256E+03 0.705E+02   0.463E+01 -.135E+02 0.206E+02
   0.144E+03 -.270E+03 -.224E+03   -.150E+03 0.286E+03 0.217E+03   0.617E+01 -.162E+02 0.724E+01
   0.983E+02 0.278E+03 -.869E+02   -.989E+02 -.295E+03 0.613E+02   0.614E+00 0.171E+02 0.256E+02
   -.472E+03 0.252E+02 0.576E+02   0.495E+03 -.306E+02 -.648E+02   -.238E+02 0.549E+01 0.717E+01
   0.197E+03 0.374E+03 0.275E+02   -.203E+03 -.401E+03 -.508E+02   0.582E+01 0.264E+02 0.234E+02
   0.106E+03 0.275E+03 -.284E+02   -.106E+03 -.298E+03 0.529E+01   -.250E+00 0.228E+02 0.232E+02
   -.374E+03 0.677E+02 -.916E+02   0.399E+03 -.749E+02 0.731E+02   -.252E+02 0.725E+01 0.186E+02
   -.429E+03 -.111E+02 0.182E+03   0.444E+03 0.127E+02 -.191E+03   -.145E+02 -.162E+01 0.844E+01
   0.119E+03 -.352E+03 -.140E+03   -.118E+03 0.371E+03 0.131E+03   -.349E+00 -.188E+02 0.842E+01
   0.405E+03 -.882E+02 -.127E+03   -.424E+03 0.926E+02 0.134E+03   0.185E+02 -.438E+01 -.754E+01
   -.767E+02 0.310E+03 0.175E+03   0.767E+02 -.328E+03 -.167E+03   0.496E-01 0.177E+02 -.814E+01
   0.531E+03 -.477E+02 -.460E+02   -.554E+03 0.529E+02 0.535E+02   0.235E+02 -.524E+01 -.758E+01
   0.370E+03 -.566E+02 0.783E+02   -.395E+03 0.635E+02 -.601E+02   0.250E+02 -.693E+01 -.182E+02
   -.129E+03 0.237E+03 0.775E+02   0.132E+03 -.250E+03 -.574E+02   -.306E+01 0.134E+02 -.202E+02
   -.159E+03 0.332E+03 0.248E+03   0.166E+03 -.349E+03 -.241E+03   -.737E+01 0.172E+02 -.763E+01
   -.183E+03 -.307E+03 -.114E+02   0.188E+03 0.333E+03 0.353E+02   -.514E+01 -.261E+02 -.239E+02
   -.102E+03 -.289E+03 0.157E+02   0.102E+03 0.313E+03 0.686E+01   -.504E+00 -.238E+02 -.227E+02
   -.160E+03 -.272E+03 0.137E+03   0.162E+03 0.282E+03 -.112E+03   -.197E+01 -.105E+02 -.255E+02
 -----------------------------------------------------------------------------------------------
   0.312E+01 0.294E+01 -.775E+00   -.281E-11 -.171E-12 0.171E-12   -.317E+01 -.303E+01 0.615E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.44141      4.37918      8.39405        -0.005681     -0.010598      0.022248
      1.55444      5.24486     11.35154        -0.017059     -0.002768      0.012269
      8.43411      1.27295      6.43179         0.027754      0.014247     -0.002033
     -1.50041     10.68253      8.27099        -0.007150      0.008030     -0.001636
      5.37476      6.71142      3.32375        -0.019638     -0.002122     -0.007348
     -2.99880      8.01129      8.15976         0.001634      0.012651     -0.005550
      3.75402      4.06661      3.39546         0.004009      0.006905      0.008671
      3.17427      7.87844     11.30131        -0.008116      0.007547     -0.021956
      9.89508      3.98001      6.58581        -0.006173     -0.024942     -0.023401
     -3.64727     11.87043     13.16185         0.003871     -0.003971      0.001910
     -1.50821      2.76482     13.07073        -0.003879      0.001339      0.000361
      5.37686      9.18265     13.19420         0.012792     -0.002091      0.005237
      8.44316      9.18949      1.65507        -0.004826      0.013508      0.006485
      1.56839      2.76699      1.48107         0.002080      0.001889     -0.018081
     10.58188      0.07553      1.54815        -0.006885      0.000201      0.007834
     -1.49784      5.28741      8.21146        -0.009757     -0.008097     -0.032927
      3.13243      7.86097      8.26270         0.000880     -0.002145      0.008075
      9.94866      3.93159      3.37813         0.029003     -0.028511      0.012041
      5.28544      1.31362      3.43605         0.003574      0.014159      0.023040
      1.65162     10.63459     11.27532        -0.001076     -0.006794     -0.002549
     -3.03273      8.04047     11.30660         0.003329      0.000865      0.000606
      8.40118      6.70001      6.51855         0.004271     -0.028794      0.029908
      3.79502      4.09766      6.43835         0.010798      0.000487     -0.015787
     -1.50083      2.68543      1.62021        -0.000924     -0.001483     -0.002032
     -1.42986     10.73610     11.39984        -0.001276      0.001016     -0.000882
     -1.46747      5.30237     11.41153        -0.003050     -0.000713     -0.006234
      5.36160      1.30165      6.50273         0.004567      0.003515      0.004079
      5.38691      9.16232      1.67230        -0.001212      0.003142     -0.002348
      5.36382      6.82205      6.43535         0.000103      0.001704     -0.000684
     -3.69381     11.80656      1.57417        -0.001172      0.003878     -0.000481
      1.54003      5.16645      8.23156        -0.001853     -0.001360     -0.000692
      1.56506     10.65611      8.20157        -0.002952      0.001236     -0.002028
      8.37555      1.19980      3.31368        -0.000025      0.000664     -0.001394
      8.44103      9.24993     13.10860         0.001328     -0.000890      0.002090
      8.40583      6.62031      3.27221        -0.000824     -0.004547     -0.006862
     10.64482      0.14112     13.12987         0.003951      0.000266      0.000448
      1.55046      2.78994     13.01684        -0.000075     -0.001606     -0.002015
     11.72084      1.31774      1.95702        -0.000431      0.005245      0.008017
     -1.88530      9.32902     11.71280        -0.000216      0.000993      0.002307
      0.02840      5.49257     11.87592         0.002055     -0.001298      0.000481
     -1.79236      6.96238      8.00697         0.005644      0.004915     -0.000380
      1.93305      6.61395      7.97519        -0.003538     -0.000895     -0.002250
      6.86767      1.52349      6.83234         0.003196      0.007226      0.003544
      4.91400     10.88192     13.16625         0.013334      0.001541      0.008965
      6.79095      9.49179      2.16345        -0.003446     -0.003174      0.000952
     -4.79208     10.62423     12.78281         0.000670     -0.002503     -0.001969
      8.84638      2.60282      3.00586         0.004674     -0.000655     -0.006947
      4.98303      5.37074      6.67777         0.008341      0.000610      0.002915
      4.93558      2.96876      3.40127         0.006747      0.006118      0.017052
      1.99160      8.97530     11.29169        -0.005668     -0.009289     -0.012071
      0.06631     10.43645      7.83861         0.000860      0.001433      0.002870
      8.63984      4.99678      6.87864        -0.000534     -0.013655      0.022796
      0.13856      2.44630     12.56069        -0.002405      0.003485      0.000073
      2.04657      1.07495      1.53138        -0.008912      0.002185     -0.014915
      6.90701      6.47481      2.81254        -0.012371      0.010094     -0.000621
     11.35759      3.76131      2.38867         0.005983     -0.002418     -0.004717
     -2.29781     11.78172     12.06835        -0.001438      0.001112      0.001641
     -2.06216      4.18257     12.24740         0.004197      0.002495      0.004244
     11.13102      4.24835      7.53132         0.003035     -0.001761     -0.018632
      4.34172      7.78370      7.00584        -0.000288     -0.002687     -0.002927
      4.84451      0.26967      7.53188        -0.004768      0.000309      0.004595
      4.30051      8.18400     12.37735        -0.000667      0.009492      0.004028
      4.79785      8.03599      2.57111        -0.005451      0.007269     -0.000443
      4.26548      0.31525      2.47240        -0.009493      0.008717      0.000718
     -4.20610      7.72972      7.16015         0.005795     -0.001476      0.001589
      2.11729      3.89821     12.08368         0.001948     -0.001947     -0.002897
      2.62795      3.77575      2.31451        -0.001682     -0.011701     -0.001420
      2.68880     11.61990     12.23279         0.010752     -0.009134      0.002535
      9.00468      7.79940      2.52651        -0.006412      0.013796      0.006160
      2.09865     11.70441      7.19384         0.000684      0.007114     -0.000932
      2.55854      4.19682      7.66375         0.002006      0.003031     -0.000218
     -4.38442      8.17628     12.38271         0.000856      0.000744      0.001309
      9.22362      0.14816      2.63139        -0.003122     -0.005013     -0.000926
     -0.06282      2.81891      2.08403         0.000021     -0.000229     -0.003419
      0.01144     10.95614     11.78782         0.001071     -0.000201      0.003476
     -2.17929      6.58806     11.74024         0.008070     -0.003741     -0.001837
      0.15517      4.88634      7.70815        -0.010428      0.001915     -0.008568
      2.30354      9.38198      7.94744         0.003911      0.002951      0.005463
      4.62324      2.57778      6.73771        -0.001967      0.000094     -0.000134
      7.01435      9.10486     12.61073         0.002078     -0.001662      0.001814
      4.47243     10.34503      1.87042        -0.003149     -0.002843     -0.003138
      2.46487      1.60380     12.83696         0.002090      0.003674      0.008261
      9.10399      5.35747      2.83480        -0.002679     -0.013149     -0.025744
      6.74603      7.12018      6.96303         0.000052     -0.004407      0.001872
      6.93006      0.99863      2.93729        -0.002309     -0.000884     -0.000797
     -2.38948      9.50823      7.74501        -0.001404      0.005180     -0.000441
      2.47988      6.45087     11.73940         0.000385     -0.006222      0.002618
      4.46154      5.49045      2.96184        -0.000133      0.008861     -0.002233
     11.24657      1.45849     12.65688         0.000758      0.000775     -0.007697
     -4.31016     10.49819      2.05531        -0.000097      0.002855      0.004858
      9.33618      2.45514      6.92133         0.011692      0.017088     -0.010648
     -1.60764      2.95670      0.12165        -0.002517     -0.006545     -0.000871
     -1.56378     10.98767      9.85602         0.001054     -0.002135      0.002790
     -1.46787      4.94176      9.95198         0.000414     -0.007967     -0.009123
      3.78035      7.72330      9.82021         0.003065     -0.004985      0.006001
      5.22282      0.72202      5.11577         0.001670      0.000175      0.011420
      5.39298      8.65593      0.24930         0.000009     -0.010487     -0.000026
     -3.13630     11.63601      0.15382         0.008555     -0.008001     -0.001098
     10.27750      4.00190      5.03492        -0.018430      0.005675      0.019732
      5.38484      7.09984      4.89531        -0.005976     -0.003056      0.000885
     -3.48635      8.14654      9.68166        -0.001670      0.008522     -0.001455
      1.53568      4.89719      9.77256         0.000759      0.003138      0.003195
      3.14812      4.22395      4.87468         0.000751      0.003199     -0.001675
     10.08703      0.30459     14.55256        -0.002315      0.009083     -0.002038
      8.51348      8.98399     14.61174         0.000581      0.003527      0.002178
      8.52552      0.93664      4.85254        -0.002124      0.004061     -0.001592
      1.69285     11.21795      9.59320        -0.001807      0.005830      0.003513
      1.56069      3.31979     14.43429        -0.004598      0.012039     -0.002404
      8.42884      6.85204      4.75903        -0.005661     -0.018264     -0.006050
 -----------------------------------------------------------------------------------
    total drift:                               -0.048529     -0.082162     -0.159275


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1009.01866415 eV

  energy  without entropy=    -1009.01866415  energy(sigma->0) =    -1009.01866415
 
 d Force = 0.2118652E-03[-0.528E-03, 0.952E-03]  d Energy = 0.6039659E-03-0.392E-03
 d Force = 0.1659048E+01[ 0.166E+01, 0.166E+01]  d Ewald  = 0.1792979E+01-0.134E+00


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


    POTLOK:  cpu time      2.3309: real time      2.3369


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


 stress matrix after NEB project (eV)
     -0.09678     -0.00941     -0.02618
     -0.01229     -0.10638     -0.01310
     -0.02571     -0.01011     -0.11893
  FORCES: max atom, RMS     0.042415    0.013808
  FORCE total and by dimension    0.144164    0.032927
  Stress total and by dimension    0.191532    0.118926


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


    WAVPRE:  cpu time      0.0184: real time      0.0185
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      45262.38 KBytes
  max/ min on nodes  :       1545.66        987.06

    ORTHCH:  cpu time      0.1659: real time      0.1663
    POTLOK:  cpu time      2.3374: real time      2.3446
    EDDIAG:  cpu time      0.5734: real time      0.5759
    CHARGE:  cpu time      0.1534: real time      0.1538
     LOOP+:  cpu time    189.2806: real time    189.7983


--------------------------------------- Ionic step        6  -------------------------------------------




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


    POTLOK:  cpu time      0.4613: real time      0.4627
    SETDIJ:  cpu time      1.8846: real time      1.8894
    TRIAL :  cpu time      1.8468: real time      1.8522
    CORREC:  cpu time      3.2384: real time      3.2469
    CHARGE:  cpu time      0.1525: real time      0.1530
    --------------------------------------------
      LOOP:  cpu time      7.5908: real time      7.6113

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4682759E-02  (-0.7213532E-03)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3587014 magnetization      -0.0452569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.06231412
  Ewald energy   TEWEN  =     -3501.73044518
  -Hartree energ DENC   =    -65941.93964900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.50124727
  PAW double counting   =     84554.23370887   -91988.45264983
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.96533956
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01397170 eV

  energy without entropy =    -1009.01397170  energy(sigma->0) =    -1009.01397170


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




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


    POTLOK:  cpu time      0.4556: real time      0.4567
    SETDIJ:  cpu time      1.8790: real time      1.8837
    TRIAL :  cpu time      1.9765: real time      1.9821
    CORREC:  cpu time      3.2956: real time      3.3041
    CHARGE:  cpu time      0.1721: real time      0.1725
    --------------------------------------------
      LOOP:  cpu time      7.7798: real time      7.8004

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7268211E-03  (-0.1318868E-02)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3590044 magnetization      -0.0452985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.06231412
  Ewald energy   TEWEN  =     -3501.73044518
  -Hartree energ DENC   =    -65941.85635511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.49705940
  PAW double counting   =     84554.17712035   -91988.36485080
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.07638292
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01469853 eV

  energy without entropy =    -1009.01469853  energy(sigma->0) =    -1009.01469853


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




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


    POTLOK:  cpu time      0.5058: real time      0.5073
    SETDIJ:  cpu time      1.8853: real time      1.8900
    TRIAL :  cpu time      1.8530: real time      1.8584
    CORREC:  cpu time      3.2900: real time      3.2984
    CHARGE:  cpu time      0.1876: real time      0.1881
    --------------------------------------------
      LOOP:  cpu time      7.7227: real time      7.7436

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1323705E-02  (-0.3653016E-03)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3585538 magnetization      -0.0452844

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.06231412
  Ewald energy   TEWEN  =     -3501.73044518
  -Hartree energ DENC   =    -65941.89622300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.49386179
  PAW double counting   =     84554.32136789   -91988.52534590
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.01839357
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01602223 eV

  energy without entropy =    -1009.01602223  energy(sigma->0) =    -1009.01602223


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




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


    POTLOK:  cpu time      0.4479: real time      0.4492
    SETDIJ:  cpu time      1.8692: real time      1.8738
    TRIAL :  cpu time      1.9065: real time      1.9116
    CORREC:  cpu time      3.4207: real time      3.4297
    CHARGE:  cpu time      0.1532: real time      0.1536
    --------------------------------------------
      LOOP:  cpu time      7.7995: real time      7.8202

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3601541E-03  (-0.1311284E-02)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3571091 magnetization      -0.0452837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.06231412
  Ewald energy   TEWEN  =     -3501.73044518
  -Hartree energ DENC   =    -65941.85531206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.49083646
  PAW double counting   =     84554.29114298   -91988.46826003
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.08350029
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01638238 eV

  energy without entropy =    -1009.01638238  energy(sigma->0) =    -1009.01638238


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




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4625: real time      0.4637
    SETDIJ:  cpu time      1.8678: real time      1.8725
    TRIAL :  cpu time      1.8666: real time      1.8719
    CORREC:  cpu time      3.2744: real time      3.2832
    CHARGE:  cpu time      0.1526: real time      0.1531
    --------------------------------------------
      LOOP:  cpu time      7.6250: real time      7.6456

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1310317E-02  (-0.3181817E-03)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3573280 magnetization      -0.0453046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.06231412
  Ewald energy   TEWEN  =     -3501.73044518
  -Hartree energ DENC   =    -65941.82119059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48473350
  PAW double counting   =     84554.34578073   -91988.48969712
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.14602976
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01769270 eV

  energy without entropy =    -1009.01769270  energy(sigma->0) =    -1009.01769270


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




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


    POTLOK:  cpu time      0.4455: real time      0.4466
    SETDIJ:  cpu time      1.8781: real time      1.8827
    TRIAL :  cpu time      2.1254: real time      2.1316
    CORREC:  cpu time      3.2613: real time      3.2700
    CHARGE:  cpu time      0.1601: real time      0.1605
    --------------------------------------------
      LOOP:  cpu time      7.8717: real time      7.8928

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3294361E-03  (-0.1641843E-03)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3573588 magnetization      -0.0453306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.06231412
  Ewald energy   TEWEN  =     -3501.73044518
  -Hartree energ DENC   =    -65941.89924124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48604544
  PAW double counting   =     84554.50108792   -91988.68825444
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.02637036
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01802214 eV

  energy without entropy =    -1009.01802214  energy(sigma->0) =    -1009.01802214


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5311: real time      0.5326
    SETDIJ:  cpu time      1.8621: real time      1.9266
    TRIAL :  cpu time      1.8733: real time      1.8787
    CORREC:  cpu time      3.2544: real time      3.2631
    CHARGE:  cpu time      0.1680: real time      0.1685
    --------------------------------------------
      LOOP:  cpu time      7.6900: real time      7.7707

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1684072E-03  (-0.1305699E-03)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3575804 magnetization      -0.0453428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.06231412
  Ewald energy   TEWEN  =     -3501.73044518
  -Hartree energ DENC   =    -65941.89221643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48477423
  PAW double counting   =     84554.53320546   -91988.72116033
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.03150403
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01819055 eV

  energy without entropy =    -1009.01819055  energy(sigma->0) =    -1009.01819055


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4479: real time      0.4491
    SETDIJ:  cpu time      1.8772: real time      1.8819
    TRIAL :  cpu time      1.8586: real time      1.8684
    CORREC:  cpu time      3.3341: real time      3.3426
    CHARGE:  cpu time      0.1522: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      7.6712: real time      7.6959

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1302491E-03  (-0.8005948E-04)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3581626 magnetization      -0.0453485

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.06231412
  Ewald energy   TEWEN  =     -3501.73044518
  -Hartree energ DENC   =    -65941.87402066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48425179
  PAW double counting   =     84554.48546366   -91988.66717111
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.05555502
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01832079 eV

  energy without entropy =    -1009.01832079  energy(sigma->0) =    -1009.01832079


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4660: real time      0.4672
    SETDIJ:  cpu time      1.8669: real time      1.8716
    TRIAL :  cpu time      1.8675: real time      1.8729
    CORREC:  cpu time      3.2738: real time      3.2824
    CHARGE:  cpu time      0.1654: real time      0.1658
    --------------------------------------------
      LOOP:  cpu time      7.6403: real time      7.6612

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7919874E-04  (-0.6030781E-04)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3581104 magnetization      -0.0453433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.06231412
  Ewald energy   TEWEN  =     -3501.73044518
  -Hartree energ DENC   =    -65941.94365461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48767702
  PAW double counting   =     84554.51856246   -91988.73402127
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.95567414
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01839999 eV

  energy without entropy =    -1009.01839999  energy(sigma->0) =    -1009.01839999


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4559: real time      0.4571
    SETDIJ:  cpu time      1.8856: real time      1.8903
    TRIAL :  cpu time      1.9867: real time      1.9924
    CORREC:  cpu time      3.2988: real time      3.3074
    CHARGE:  cpu time      0.1565: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time      7.7848: real time      7.8056

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6097114E-04  (-0.5103436E-04)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3580521 magnetization      -0.0453387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.06231412
  Ewald energy   TEWEN  =     -3501.73044518
  -Hartree energ DENC   =    -65941.92798936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48768125
  PAW double counting   =     84554.47583767   -91988.67296164
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.98973943
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01846096 eV

  energy without entropy =    -1009.01846096  energy(sigma->0) =    -1009.01846096


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




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4471: real time      0.4482
    SETDIJ:  cpu time      1.8838: real time      1.8885
    TRIAL :  cpu time      1.9330: real time      1.9386
    CORREC:  cpu time      3.3062: real time      3.3149
    CHARGE:  cpu time      0.1520: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      7.7234: real time      7.7464

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4901235E-04  (-0.1426055E-04)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3582194 magnetization      -0.0453492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.06231412
  Ewald energy   TEWEN  =     -3501.73044518
  -Hartree energ DENC   =    -65941.93501613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48843112
  PAW double counting   =     84554.48840077   -91988.67403093
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.99500536
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01850998 eV

  energy without entropy =    -1009.01850998  energy(sigma->0) =    -1009.01850998


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




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4477: real time      0.4489
    SETDIJ:  cpu time      1.8669: real time      1.8715
    TRIAL :  cpu time      1.9690: real time      1.9744
    CORREC:  cpu time      3.3546: real time      3.3633
    CHARGE:  cpu time      0.1531: real time      0.1536
    --------------------------------------------
      LOOP:  cpu time      7.7921: real time      7.8130

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1385364E-04  (-0.2549005E-04)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3579795 magnetization      -0.0453756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.06231412
  Ewald energy   TEWEN  =     -3501.73044518
  -Hartree energ DENC   =    -65941.97837591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.49038458
  PAW double counting   =     84554.55663703   -91988.76010593
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.93577414
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01852383 eV

  energy without entropy =    -1009.01852383  energy(sigma->0) =    -1009.01852383


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




--------------------------------------- Iteration      6(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4691: real time      0.4703
    SETDIJ:  cpu time      1.8667: real time      1.8715
    TRIAL :  cpu time      1.9918: real time      1.9975
    CORREC:  cpu time      3.2419: real time      3.2503
    CHARGE:  cpu time      0.1522: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      7.7225: real time      7.7436

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2047454E-04  (-0.1090067E-04)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3579255 magnetization      -0.0453893

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.06231412
  Ewald energy   TEWEN  =     -3501.73044518
  -Hartree energ DENC   =    -65941.94952464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.49002016
  PAW double counting   =     84554.57288424   -91988.75915928
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.98147534
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01854431 eV

  energy without entropy =    -1009.01854431  energy(sigma->0) =    -1009.01854431


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




--------------------------------------- Iteration      6(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4549: real time      0.4560
    SETDIJ:  cpu time      1.9243: real time      1.9290
    TRIAL :  cpu time      1.9526: real time      1.9582
    CORREC:  cpu time      3.2756: real time      3.2843
    CHARGE:  cpu time      0.1522: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      7.7605: real time      7.7815

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1177027E-04  (-0.8138186E-05)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3580634 magnetization      -0.0453878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.06231412
  Ewald energy   TEWEN  =     -3501.73044518
  -Hartree energ DENC   =    -65941.94143785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.49019604
  PAW double counting   =     84554.59460625   -91988.77808436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.99254671
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01855608 eV

  energy without entropy =    -1009.01855608  energy(sigma->0) =    -1009.01855608


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




--------------------------------------- Iteration      6(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4455: real time      0.4467
    SETDIJ:  cpu time      1.8662: real time      1.8709
    TRIAL :  cpu time      1.9246: real time      1.9300
    CORREC:  cpu time      3.2547: real time      3.2632
    EDDIAG:  cpu time      0.5005: real time      0.5019
    CHARGE:  cpu time      0.1505: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time      8.1430: real time      8.1648

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8452771E-05  (-0.7578470E-05)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3581889 magnetization      -0.0453792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.06231412
  Ewald energy   TEWEN  =     -3501.73044518
  -Hartree energ DENC   =    -65941.95687932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.49093574
  PAW double counting   =     84554.62198446   -91988.81705071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.96626525
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01856453 eV

  energy without entropy =    -1009.01856453  energy(sigma->0) =    -1009.01856453


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


  average scaling for gradient   0.3036


 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 -85.7399       2 -53.8097       3 -54.3160       4 -54.2212       5 -53.8607
       6 -51.8347       7 -51.9696       8 -51.9425       9 -52.2135      10-105.9926
      11-105.8883      12-105.3789      13-105.9146      14-105.4165      15-106.0231
      16-104.8974      17-105.6376      18-105.5149      19-105.6928      20-105.6457
      21-105.3556      22-105.2369      23-105.6624      24 -84.9563      25 -85.4713
      26 -85.1990      27 -86.0770      28 -85.4239      29 -85.3131      30 -85.0315
      31 -85.2298      32 -86.0683      33 -85.5813      34 -84.8824      35 -85.3297
      36 -85.0018      37 -85.4140      38-125.3551      39-125.4727      40-126.2034
      41-123.6075      42-125.3949      43-126.8865      44-125.2150      45-125.5780
      46-125.2881      47-125.6310      48-125.4716      49-124.0014      50-123.9540
      51-126.8456      52-124.5818      53-125.5589      54-125.2564      55-126.3177
      56-125.1607      57-125.5467      58-125.3426      59-123.7549      60-125.4138
      61-126.7576      62-123.8171      63-126.2745      64-125.3434      65-123.6663
      66-126.2367      67-123.8325      68-125.3093      69-125.4442      70-126.7896
      71-125.3488      72-125.0389      73-125.6477      74-125.1036      75-125.4820
      76-125.3127      77-125.0791      78-125.9408      79-125.9400      80-125.0341
      81-125.6660      82-125.6413      83-125.3781      84-125.2233      85-125.5935
      86-125.1544      87-125.0404      88-125.0949      89-125.2433      90-125.2889
      91-125.3974      92-125.3413      93-126.5829      94-125.1779      95-123.8179
      96-125.9237      97-125.4316      98-125.3230      99-124.0134     100-126.3280
     101-123.7233     102-126.2650     103-123.8226     104-125.3185     105-125.3008
     106-126.6760     107-125.9139     108-125.4446     109-125.3861
 
 
 
 E-fermi :   1.7357     XC(G=0):  -6.5023     alpha+bet : -5.9106

 Fermi energy:         1.7357363553

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2659      1.00000
      2    -140.1670      1.00000
      3    -139.8058      1.00000
      4    -139.7539      1.00000
      5    -138.1529      1.00000
      6    -137.9047      1.00000
      7    -137.8764      1.00000
      8    -137.7695      1.00000
      9    -112.9954      1.00000
     10    -106.8471      1.00000
     11    -106.8172      1.00000
     12    -106.7385      1.00000
     13    -106.7119      1.00000
     14    -106.5149      1.00000
     15    -106.4864      1.00000
     16    -106.4695      1.00000
     17    -106.4621      1.00000
     18    -106.3402      1.00000
     19    -106.2386      1.00000
     20    -106.2025      1.00000
     21    -106.1787      1.00000
     22    -106.0605      1.00000
     23    -105.7223      1.00000
     24     -94.5155      1.00000
     25     -94.4938      1.00000
     26     -94.4392      1.00000
     27     -94.4194      1.00000
     28     -94.4006      1.00000
     29     -94.3365      1.00000
     30     -94.0477      1.00000
     31     -94.0353      1.00000
     32     -93.9968      1.00000
     33     -93.9863      1.00000
     34     -93.9855      1.00000
     35     -93.9342      1.00000
     36     -92.4060      1.00000
     37     -92.3626      1.00000
     38     -92.3323      1.00000
     39     -92.1535      1.00000
     40     -92.1233      1.00000
     41     -92.1107      1.00000
     42     -92.0953      1.00000
     43     -92.0827      1.00000
     44     -92.0715      1.00000
     45     -92.0281      1.00000
     46     -91.9667      1.00000
     47     -91.9612      1.00000
     48     -68.9321      1.00000
     49     -68.8832      1.00000
     50     -68.8637      1.00000
     51     -66.5872      1.00000
     52     -66.5758      1.00000
     53     -66.5655      1.00000
     54     -66.5565      1.00000
     55     -66.5448      1.00000
     56     -66.5368      1.00000
     57     -66.4804      1.00000
     58     -66.4697      1.00000
     59     -66.4528      1.00000
     60     -66.4522      1.00000
     61     -66.4455      1.00000
     62     -66.4244      1.00000
     63     -66.2709      1.00000
     64     -66.2471      1.00000
     65     -66.2371      1.00000
     66     -66.2283      1.00000
     67     -66.2265      1.00000
     68     -66.2152      1.00000
     69     -66.2140      1.00000
     70     -66.2026      1.00000
     71     -66.2000      1.00000
     72     -66.1794      1.00000
     73     -66.1674      1.00000
     74     -66.1533      1.00000
     75     -66.0948      1.00000
     76     -66.0746      1.00000
     77     -66.0349      1.00000
     78     -65.9932      1.00000
     79     -65.9772      1.00000
     80     -65.9610      1.00000
     81     -65.9395      1.00000
     82     -65.9343      1.00000
     83     -65.9333      1.00000
     84     -65.9131      1.00000
     85     -65.8931      1.00000
     86     -65.8750      1.00000
     87     -65.8256      1.00000
     88     -65.7914      1.00000
     89     -65.7504      1.00000
     90     -65.4893      1.00000
     91     -65.4499      1.00000
     92     -65.4108      1.00000
     93     -25.6705      1.00000
     94     -25.3479      1.00000
     95     -25.0016      1.00000
     96     -24.9786      1.00000
     97     -24.9277      1.00000
     98     -24.8554      1.00000
     99     -24.7064      1.00000
    100     -24.6365      1.00000
    101     -24.5977      1.00000
    102     -24.4956      1.00000
    103     -24.3089      1.00000
    104     -24.2911      1.00000
    105     -24.2182      1.00000
    106     -24.1626      1.00000
    107     -23.9328      1.00000
    108     -23.3462      1.00000
    109     -23.3150      1.00000
    110     -23.1763      1.00000
    111     -23.1105      1.00000
    112     -22.9291      1.00000
    113     -22.9146      1.00000
    114     -22.8247      1.00000
    115     -22.6529      1.00000
    116     -22.6489      1.00000
    117     -22.6007      1.00000
    118     -22.5469      1.00000
    119     -22.5322      1.00000
    120     -22.4442      1.00000
    121     -22.3913      1.00000
    122     -22.3380      1.00000
    123     -22.3113      1.00000
    124     -22.2771      1.00000
    125     -22.2662      1.00000
    126     -22.2259      1.00000
    127     -22.1794      1.00000
    128     -22.1693      1.00000
    129     -22.1322      1.00000
    130     -22.1026      1.00000
    131     -22.0984      1.00000
    132     -22.0293      1.00000
    133     -22.0262      1.00000
    134     -22.0015      1.00000
    135     -21.9786      1.00000
    136     -21.9532      1.00000
    137     -21.9353      1.00000
    138     -21.9156      1.00000
    139     -21.9079      1.00000
    140     -21.8962      1.00000
    141     -21.8903      1.00000
    142     -21.8690      1.00000
    143     -21.8520      1.00000
    144     -21.8231      1.00000
    145     -21.7957      1.00000
    146     -21.7707      1.00000
    147     -21.7578      1.00000
    148     -21.7535      1.00000
    149     -21.7357      1.00000
    150     -21.7128      1.00000
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    520      10.0571      0.00000
 Fermi energy:         1.7357363553

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2658      1.00000
      2    -140.1670      1.00000
      3    -139.8055      1.00000
      4    -139.7549      1.00000
      5    -138.1531      1.00000
      6    -137.9045      1.00000
      7    -137.8769      1.00000
      8    -137.7695      1.00000
      9    -113.1192      1.00000
     10    -106.8471      1.00000
     11    -106.8172      1.00000
     12    -106.7385      1.00000
     13    -106.7119      1.00000
     14    -106.5149      1.00000
     15    -106.4864      1.00000
     16    -106.4695      1.00000
     17    -106.4621      1.00000
     18    -106.3402      1.00000
     19    -106.2386      1.00000
     20    -106.2025      1.00000
     21    -106.1787      1.00000
     22    -106.0608      1.00000
     23    -105.7224      1.00000
     24     -94.5156      1.00000
     25     -94.4939      1.00000
     26     -94.4393      1.00000
     27     -94.4195      1.00000
     28     -94.4006      1.00000
     29     -94.3366      1.00000
     30     -94.0479      1.00000
     31     -94.0354      1.00000
     32     -93.9966      1.00000
     33     -93.9861      1.00000
     34     -93.9855      1.00000
     35     -93.9339      1.00000
     36     -92.4067      1.00000
     37     -92.3627      1.00000
     38     -92.3326      1.00000
     39     -92.1535      1.00000
     40     -92.1232      1.00000
     41     -92.1107      1.00000
     42     -92.0954      1.00000
     43     -92.0824      1.00000
     44     -92.0716      1.00000
     45     -92.0281      1.00000
     46     -91.9667      1.00000
     47     -91.9612      1.00000
     48     -69.0861      1.00000
     49     -69.0141      1.00000
     50     -68.9828      1.00000
     51     -66.5872      1.00000
     52     -66.5758      1.00000
     53     -66.5655      1.00000
     54     -66.5565      1.00000
     55     -66.5448      1.00000
     56     -66.5368      1.00000
     57     -66.4804      1.00000
     58     -66.4697      1.00000
     59     -66.4528      1.00000
     60     -66.4522      1.00000
     61     -66.4455      1.00000
     62     -66.4245      1.00000
     63     -66.2709      1.00000
     64     -66.2471      1.00000
     65     -66.2372      1.00000
     66     -66.2284      1.00000
     67     -66.2265      1.00000
     68     -66.2152      1.00000
     69     -66.2141      1.00000
     70     -66.2026      1.00000
     71     -66.2000      1.00000
     72     -66.1794      1.00000
     73     -66.1675      1.00000
     74     -66.1533      1.00000
     75     -66.0949      1.00000
     76     -66.0747      1.00000
     77     -66.0349      1.00000
     78     -65.9932      1.00000
     79     -65.9772      1.00000
     80     -65.9610      1.00000
     81     -65.9395      1.00000
     82     -65.9343      1.00000
     83     -65.9333      1.00000
     84     -65.9131      1.00000
     85     -65.8931      1.00000
     86     -65.8750      1.00000
     87     -65.8261      1.00000
     88     -65.7920      1.00000
     89     -65.7508      1.00000
     90     -65.4894      1.00000
     91     -65.4499      1.00000
     92     -65.4108      1.00000
     93     -25.6721      1.00000
     94     -25.3495      1.00000
     95     -25.0019      1.00000
     96     -24.9790      1.00000
     97     -24.9278      1.00000
     98     -24.8556      1.00000
     99     -24.7076      1.00000
    100     -24.6367      1.00000
    101     -24.5991      1.00000
    102     -24.4957      1.00000
    103     -24.3089      1.00000
    104     -24.2911      1.00000
    105     -24.2182      1.00000
    106     -24.1627      1.00000
    107     -23.9346      1.00000
    108     -23.3480      1.00000
    109     -23.3167      1.00000
    110     -23.1771      1.00000
    111     -23.1106      1.00000
    112     -22.9302      1.00000
    113     -22.9165      1.00000
    114     -22.8250      1.00000
    115     -22.6533      1.00000
    116     -22.6514      1.00000
    117     -22.6013      1.00000
    118     -22.5475      1.00000
    119     -22.5331      1.00000
    120     -22.4443      1.00000
    121     -22.3915      1.00000
    122     -22.3398      1.00000
    123     -22.3145      1.00000
    124     -22.2795      1.00000
    125     -22.2685      1.00000
    126     -22.2260      1.00000
    127     -22.1797      1.00000
    128     -22.1694      1.00000
    129     -22.1323      1.00000
    130     -22.1044      1.00000
    131     -22.1017      1.00000
    132     -22.0294      1.00000
    133     -22.0265      1.00000
    134     -22.0018      1.00000
    135     -21.9790      1.00000
    136     -21.9533      1.00000
    137     -21.9361      1.00000
    138     -21.9165      1.00000
    139     -21.9102      1.00000
    140     -21.8971      1.00000
    141     -21.8904      1.00000
    142     -21.8693      1.00000
    143     -21.8520      1.00000
    144     -21.8231      1.00000
    145     -21.7958      1.00000
    146     -21.7710      1.00000
    147     -21.7579      1.00000
    148     -21.7536      1.00000
    149     -21.7357      1.00000
    150     -21.7128      1.00000
    151     -21.6737      1.00000
    152     -21.6345      1.00000
    153     -21.0883      1.00000
    154     -20.7719      1.00000
    155     -20.7436      1.00000
    156     -20.5761      1.00000
    157     -20.3682      1.00000
    158     -20.0651      1.00000
    159     -20.0606      1.00000
    160     -20.0338      1.00000
    161     -20.0159      1.00000
    162     -20.0012      1.00000
    163     -19.8613      1.00000
    164     -19.7327      1.00000
    165     -14.1165      1.00000
    166     -13.3044      1.00000
    167     -13.2621      1.00000
    168     -13.1754      1.00000
    169     -13.0269      1.00000
    170     -12.5996      1.00000
    171     -12.1880      1.00000
    172     -12.1776      1.00000
    173     -12.0948      1.00000
    174     -12.0457      1.00000
    175     -11.8333      1.00000
    176     -11.7789      1.00000
    177     -11.7569      1.00000
    178     -11.5206      1.00000
    179     -11.3886      1.00000
    180     -10.8255      1.00000
    181     -10.8181      1.00000
    182     -10.7624      1.00000
    183     -10.7097      1.00000
    184     -10.4527      1.00000
    185     -10.2996      1.00000
    186     -10.2497      1.00000
    187     -10.1816      1.00000
    188     -10.1603      1.00000
    189     -10.1010      1.00000
    190     -10.0204      1.00000
    191      -9.9284      1.00000
    192      -9.8930      1.00000
    193      -9.8111      1.00000
    194      -9.7722      1.00000
    195      -9.6885      1.00000
    196      -9.6545      1.00000
    197      -9.5452      1.00000
    198      -9.5020      1.00000
    199      -9.4139      1.00000
    200      -9.3653      1.00000
    201      -9.3276      1.00000
    202      -9.2758      1.00000
    203      -9.1330      1.00000
    204      -9.1222      1.00000
    205      -9.0753      1.00000
    206      -9.0542      1.00000
    207      -8.9797      1.00000
    208      -8.9267      1.00000
    209      -8.8966      1.00000
    210      -8.8780      1.00000
    211      -8.8598      1.00000
    212      -8.8085      1.00000
    213      -8.7903      1.00000
    214      -8.7724      1.00000
    215      -8.7272      1.00000
    216      -8.6569      1.00000
    217      -8.6128      1.00000
    218      -8.5790      1.00000
    219      -8.5181      1.00000
    220      -8.4840      1.00000
    221      -8.4238      1.00000
    222      -8.3990      1.00000
    223      -8.2906      1.00000
    224      -8.2199      1.00000
    225      -7.9740      1.00000
    226      -7.8052      1.00000
    227      -7.6350      1.00000
    228      -7.6026      1.00000
    229      -7.4549      1.00000
    230      -7.4281      1.00000
    231      -7.3787      1.00000
    232      -7.2648      1.00000
    233      -7.1724      1.00000
    234      -7.1273      1.00000
    235      -7.0636      1.00000
    236      -7.0388      1.00000
    237      -6.9916      1.00000
    238      -6.9542      1.00000
    239      -6.8614      1.00000
    240      -6.8281      1.00000
    241      -6.7832      1.00000
    242      -6.7330      1.00000
    243      -6.6782      1.00000
    244      -6.6365      1.00000
    245      -6.6111      1.00000
    246      -6.5795      1.00000
    247      -6.5682      1.00000
    248      -6.5624      1.00000
    249      -6.5377      1.00000
    250      -6.5043      1.00000
    251      -6.4859      1.00000
    252      -6.4724      1.00000
    253      -6.4560      1.00000
    254      -6.4407      1.00000
    255      -6.3869      1.00000
    256      -6.3794      1.00000
    257      -6.3512      1.00000
    258      -6.3121      1.00000
    259      -6.3058      1.00000
    260      -6.2743      1.00000
    261      -6.2625      1.00000
    262      -6.2168      1.00000
    263      -6.2108      1.00000
    264      -6.1314      1.00000
    265      -6.1001      1.00000
    266      -6.0522      1.00000
    267      -5.9678      1.00000
    268      -5.8964      1.00000
    269      -5.8630      1.00000
    270      -5.8482      1.00000
    271      -5.8319      1.00000
    272      -5.8170      1.00000
    273      -5.8100      1.00000
    274      -5.7809      1.00000
    275      -5.7360      1.00000
    276      -5.6901      1.00000
    277      -5.6763      1.00000
    278      -5.5683      1.00000
    279      -5.5585      1.00000
    280      -5.5113      1.00000
    281      -5.4996      1.00000
    282      -5.4731      1.00000
    283      -5.4187      1.00000
    284      -5.4111      1.00000
    285      -5.3906      1.00000
    286      -5.3657      1.00000
    287      -5.3537      1.00000
    288      -5.3485      1.00000
    289      -5.3300      1.00000
    290      -5.3134      1.00000
    291      -5.2829      1.00000
    292      -5.2534      1.00000
    293      -5.2304      1.00000
    294      -5.2070      1.00000
    295      -5.1774      1.00000
    296      -5.1513      1.00000
    297      -5.1467      1.00000
    298      -5.1230      1.00000
    299      -5.1121      1.00000
    300      -5.1002      1.00000
    301      -5.0923      1.00000
    302      -5.0761      1.00000
    303      -5.0609      1.00000
    304      -5.0548      1.00000
    305      -5.0297      1.00000
    306      -4.9857      1.00000
    307      -4.9796      1.00000
    308      -4.9640      1.00000
    309      -4.9277      1.00000
    310      -4.8983      1.00000
    311      -4.8670      1.00000
    312      -4.7414      1.00000
    313      -4.7364      1.00000
    314      -4.7070      1.00000
    315      -4.6930      1.00000
    316      -4.6627      1.00000
    317      -4.6568      1.00000
    318      -4.6260      1.00000
    319      -4.5822      1.00000
    320      -4.5124      1.00000
    321      -4.4855      1.00000
    322      -4.3898      1.00000
    323      -4.3731      1.00000
    324      -4.3384      1.00000
    325      -4.3301      1.00000
    326      -4.3001      1.00000
    327      -4.2804      1.00000
    328      -4.2416      1.00000
    329      -4.2351      1.00000
    330      -4.1960      1.00000
    331      -4.1876      1.00000
    332      -4.1456      1.00000
    333      -4.1224      1.00000
    334      -4.1052      1.00000
    335      -4.0835      1.00000
    336      -4.0644      1.00000
    337      -4.0458      1.00000
    338      -4.0368      1.00000
    339      -4.0149      1.00000
    340      -3.9873      1.00000
    341      -3.9729      1.00000
    342      -3.9629      1.00000
    343      -3.9418      1.00000
    344      -3.9273      1.00000
    345      -3.8989      1.00000
    346      -3.8815      1.00000
    347      -3.8748      1.00000
    348      -3.8359      1.00000
    349      -3.8259      1.00000
    350      -3.7939      1.00000
    351      -3.7739      1.00000
    352      -3.7568      1.00000
    353      -3.7262      1.00000
    354      -3.7201      1.00000
    355      -3.6936      1.00000
    356      -3.6461      1.00000
    357      -3.6294      1.00000
    358      -3.6003      1.00000
    359      -3.5771      1.00000
    360      -3.5181      1.00000
    361      -3.4633      1.00000
    362      -3.4485      1.00000
    363      -3.4081      1.00000
    364      -3.3816      1.00000
    365      -3.3708      1.00000
    366      -3.3326      1.00000
    367      -3.3060      1.00000
    368      -3.2866      1.00000
    369      -3.2409      1.00000
    370      -3.0766      1.00000
    371      -2.8923      1.00000
    372      -2.8585      1.00000
    373      -2.8236      1.00000
    374      -2.7948      1.00000
    375      -2.7796      1.00000
    376      -2.7099      1.00000
    377      -2.6342      1.00000
    378      -2.6065      1.00000
    379      -2.5764      1.00000
    380      -2.3081      1.00000
    381       0.3266      1.00000
    382       0.3457      1.00000
    383       0.3575      1.00000
    384       0.3839      1.00000
    385       0.4198      1.00000
    386       1.4387      1.00000
    387       3.3567      0.00000
    388       4.0231      0.00000
    389       4.1147      0.00000
    390       4.4320      0.00000
    391       4.5129      0.00000
    392       4.6426      0.00000
    393       4.7619      0.00000
    394       4.9134      0.00000
    395       5.0127      0.00000
    396       5.1480      0.00000
    397       5.1798      0.00000
    398       5.2706      0.00000
    399       5.3696      0.00000
    400       5.4219      0.00000
    401       5.4689      0.00000
    402       5.4960      0.00000
    403       5.5202      0.00000
    404       5.6135      0.00000
    405       5.6303      0.00000
    406       5.7093      0.00000
    407       5.8993      0.00000
    408       5.9589      0.00000
    409       6.0562      0.00000
    410       6.1468      0.00000
    411       6.1968      0.00000
    412       6.2227      0.00000
    413       6.2773      0.00000
    414       6.3106      0.00000
    415       6.3543      0.00000
    416       6.3784      0.00000
    417       6.4582      0.00000
    418       6.4948      0.00000
    419       6.5670      0.00000
    420       6.5863      0.00000
    421       6.6459      0.00000
    422       6.6709      0.00000
    423       6.6978      0.00000
    424       6.7207      0.00000
    425       6.7395      0.00000
    426       6.7523      0.00000
    427       6.7743      0.00000
    428       6.8231      0.00000
    429       6.8454      0.00000
    430       6.8577      0.00000
    431       6.8648      0.00000
    432       6.8935      0.00000
    433       6.9047      0.00000
    434       6.9369      0.00000
    435       6.9566      0.00000
    436       6.9844      0.00000
    437       6.9926      0.00000
    438       7.0656      0.00000
    439       7.0753      0.00000
    440       7.1010      0.00000
    441       7.1150      0.00000
    442       7.1205      0.00000
    443       7.1594      0.00000
    444       7.2026      0.00000
    445       7.2202      0.00000
    446       7.2831      0.00000
    447       7.2959      0.00000
    448       7.3160      0.00000
    449       7.3781      0.00000
    450       7.3846      0.00000
    451       7.4190      0.00000
    452       7.4653      0.00000
    453       7.4802      0.00000
    454       7.5144      0.00000
    455       7.5275      0.00000
    456       7.5686      0.00000
    457       7.6066      0.00000
    458       7.6186      0.00000
    459       7.6744      0.00000
    460       7.6810      0.00000
    461       7.6965      0.00000
    462       7.7140      0.00000
    463       7.7268      0.00000
    464       7.7365      0.00000
    465       7.7648      0.00000
    466       7.7975      0.00000
    467       7.8293      0.00000
    468       7.8589      0.00000
    469       7.8925      0.00000
    470       7.9161      0.00000
    471       7.9250      0.00000
    472       7.9665      0.00000
    473       8.0288      0.00000
    474       8.0439      0.00000
    475       8.0736      0.00000
    476       8.1030      0.00000
    477       8.1174      0.00000
    478       8.1440      0.00000
    479       8.2183      0.00000
    480       8.2316      0.00000
    481       8.2548      0.00000
    482       8.2630      0.00000
    483       8.3085      0.00000
    484       8.3403      0.00000
    485       8.3434      0.00000
    486       8.4185      0.00000
    487       8.4597      0.00000
    488       8.5077      0.00000
    489       8.5320      0.00000
    490       8.5706      0.00000
    491       8.6305      0.00000
    492       8.6645      0.00000
    493       8.6813      0.00000
    494       8.7542      0.00000
    495       8.7923      0.00000
    496       8.8226      0.00000
    497       8.8531      0.00000
    498       8.8856      0.00000
    499       8.9146      0.00000
    500       8.9296      0.00000
    501       8.9872      0.00000
    502       9.0501      0.00000
    503       9.0921      0.00000
    504       9.1098      0.00000
    505       9.1484      0.00000
    506       9.1673      0.00000
    507       9.2123      0.00000
    508       9.2905      0.00000
    509       9.3308      0.00000
    510       9.3693      0.00000
    511       9.4424      0.00000
    512       9.4750      0.00000
    513       9.5209      0.00000
    514       9.5897      0.00000
    515       9.6124      0.00000
    516       9.6732      0.00000
    517       9.7319      0.00000
    518       9.7817      0.00000
    519       9.8451      0.00000
    520       9.9544      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
-79.929  15.854 -16.199   0.009  -0.009   0.027   0.009  -0.009
 15.854   3.755  -6.503  -0.001   0.002  -0.005  -0.001   0.003
-16.199  -6.503  15.853   0.015  -0.036   0.029   0.008  -0.020
  0.009  -0.001   0.015 -72.579   0.002  -0.001 -63.298  -0.004
 -0.009   0.002  -0.036   0.002 -72.572   0.008  -0.004 -63.281
  0.027  -0.005   0.029  -0.001   0.008 -72.573   0.003  -0.003
  0.009  -0.001   0.008 -63.298  -0.004   0.003 -55.253  -0.007
 -0.009   0.003  -0.020  -0.004 -63.281  -0.003  -0.007 -55.231
  0.024  -0.005   0.017   0.003  -0.003 -63.287   0.005  -0.009
  0.009  -0.000  -0.017   8.993   0.050  -0.035   5.378   0.055
 -0.018  -0.003   0.045   0.050   8.891   0.098   0.055   5.264
  0.025   0.001  -0.031  -0.035   0.098   8.937  -0.040   0.108
  0.002   0.019  -0.020   0.008  -0.007   0.006   0.005  -0.006
 -0.002  -0.026   0.030   0.012   0.007  -0.007   0.014   0.005
  0.006   0.023  -0.027   0.004   0.011   0.003   0.005   0.013
  0.001  -0.051   0.059  -0.007   0.022   0.001  -0.006   0.018
  0.005   0.015  -0.018   0.006  -0.006   0.009   0.007  -0.005
  0.028  -0.009  -0.047  -0.009   0.004  -0.003  -0.009   0.003
 -0.039   0.013   0.059  -0.004  -0.006   0.004  -0.002  -0.004
  0.030  -0.011  -0.052  -0.002  -0.003   0.001  -0.001  -0.001
 -0.079   0.026   0.117   0.004  -0.018   0.002   0.003  -0.015
  0.019  -0.007  -0.034  -0.001   0.003  -0.011  -0.000   0.002
 -0.055  -0.026   0.013   0.025  -0.005   0.011   0.024  -0.004
  0.076   0.034  -0.017  -0.027   0.017  -0.005  -0.028   0.016
 -0.064  -0.030   0.016  -0.004  -0.033  -0.009  -0.004  -0.033
  0.150   0.066  -0.033  -0.005   0.036  -0.033  -0.004   0.033
 -0.042  -0.020   0.010  -0.011  -0.003   0.027  -0.012  -0.002
  0.003   0.001  -0.003   0.009  -0.007   0.013   0.007  -0.005
 -0.002  -0.002  -0.002  -0.023   0.024  -0.021  -0.016   0.017
  0.001   0.001   0.002   0.015  -0.024   0.007   0.011  -0.017
  0.001   0.000  -0.001   0.007   0.010   0.014   0.005   0.007
  0.003   0.003   0.004   0.007  -0.044   0.024   0.005  -0.031
 -0.002  -0.002  -0.001   0.005   0.018  -0.027   0.004   0.013
  0.000   0.000   0.001  -0.008  -0.002   0.009  -0.006  -0.001
 -0.006  -0.002  -0.003  -0.013   0.020  -0.019  -0.016   0.019
  0.005  -0.002   0.004   0.026  -0.054   0.042   0.035  -0.055
 -0.003   0.002  -0.003  -0.022   0.044  -0.025  -0.027   0.049
 -0.001   0.000  -0.002  -0.005  -0.004  -0.010  -0.009  -0.010
 -0.006   0.003  -0.006  -0.025   0.079  -0.056  -0.023   0.088
  0.005  -0.001   0.004   0.007  -0.043   0.039   0.001  -0.043
 -0.000   0.001  -0.000   0.004   0.005  -0.012   0.009   0.005
 pseudopotential strength for first ion, spin component:           2
-79.960  15.890 -16.199   0.003   0.010   0.013   0.002   0.010
 15.890   3.733  -6.566   0.002  -0.009   0.003   0.003  -0.009
-16.199  -6.566  15.479  -0.003   0.011  -0.004  -0.000   0.004
  0.003   0.002  -0.003 -72.683  -0.013  -0.002 -63.378  -0.012
  0.010  -0.009   0.011  -0.013 -72.658  -0.008  -0.012 -63.356
  0.013   0.003  -0.004  -0.002  -0.008 -72.660  -0.001  -0.008
  0.002   0.003  -0.000 -63.378  -0.012  -0.001 -55.318  -0.011
  0.010  -0.009   0.004  -0.012 -63.356  -0.008  -0.011 -55.299
  0.011   0.004  -0.001  -0.001  -0.008 -63.358  -0.000  -0.007
 -0.012  -0.007   0.022   8.916  -0.002  -0.007   5.298   0.002
  0.038   0.015  -0.045  -0.002   8.921   0.002   0.002   5.294
 -0.014  -0.012   0.031  -0.007   0.002   8.923  -0.009   0.010
 -0.000   0.004   0.010   0.006   0.000   0.000   0.006  -0.001
 -0.017  -0.000  -0.020   0.017  -0.002   0.000   0.014   0.000
  0.010   0.001   0.017  -0.000   0.018  -0.005   0.000   0.014
 -0.012  -0.003  -0.037   0.000   0.004   0.017  -0.001   0.007
  0.013  -0.001   0.013   0.002  -0.000   0.006   0.002  -0.001
  0.014   0.001  -0.032  -0.002  -0.007   0.007   0.000  -0.005
 -0.001  -0.005   0.043  -0.018   0.011  -0.007  -0.018   0.009
  0.004   0.004  -0.034   0.003  -0.022   0.009   0.001  -0.021
 -0.018  -0.008   0.080  -0.007   0.014  -0.028  -0.005   0.011
 -0.003   0.004  -0.024   0.002  -0.005   0.000  -0.000  -0.004
 -0.021  -0.014   0.005  -0.008   0.011  -0.016  -0.008   0.011
  0.011   0.018  -0.009   0.022  -0.019   0.011   0.020  -0.019
 -0.012  -0.015   0.006  -0.002   0.029  -0.007  -0.003   0.028
  0.034   0.034  -0.014   0.011  -0.031   0.040   0.011  -0.032
 -0.003  -0.010   0.005  -0.002   0.009  -0.010  -0.002   0.009
  0.004   0.001  -0.011   0.003   0.002   0.003   0.002   0.001
 -0.006  -0.000   0.017  -0.005  -0.001  -0.001  -0.003  -0.002
  0.004   0.000  -0.011   0.003  -0.002  -0.003   0.002  -0.000
  0.001   0.000  -0.003   0.004   0.004   0.005   0.002   0.003
  0.007   0.000  -0.022  -0.003  -0.002  -0.001  -0.002   0.001
 -0.005  -0.000   0.014   0.005  -0.001  -0.004   0.003  -0.001
  0.000   0.000  -0.001  -0.004   0.000   0.003  -0.002   0.000
 -0.006  -0.006  -0.000  -0.008  -0.011  -0.000  -0.008  -0.009
  0.005   0.007   0.002   0.009   0.021  -0.006   0.011   0.016
 -0.003  -0.005  -0.001  -0.008  -0.004   0.017  -0.009  -0.001
 -0.001  -0.002   0.000  -0.011  -0.016  -0.014  -0.011  -0.015
 -0.006  -0.009  -0.002   0.017  -0.015   0.019   0.015  -0.008
  0.005   0.006   0.001  -0.021   0.012   0.002  -0.019   0.009
 -0.000  -0.001   0.000   0.009  -0.003  -0.008   0.009  -0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.000  -0.000   0.001  -0.000   0.000  -0.001  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001
  0.005   1.100  -0.001   0.039  -0.084   0.029  -0.042   0.089  -0.030   0.002  -0.004   0.002  -0.098   0.130  -0.113   0.247
  0.005  -0.001   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  -0.000
  0.000   0.039  -0.001   2.114  -0.205   0.166  -0.139   0.219  -0.177   0.005  -0.005   0.004   0.008   0.003   0.014  -0.038
 -0.000  -0.084   0.002  -0.205   2.527  -0.382   0.219  -0.580   0.408  -0.005   0.016  -0.010  -0.027   0.044  -0.013   0.080
  0.001   0.029  -0.002   0.166  -0.382   2.338  -0.177   0.408  -0.378   0.004  -0.010   0.011   0.050  -0.036   0.028  -0.064
 -0.000  -0.042   0.001  -0.139   0.219  -0.177   0.170  -0.234   0.189  -0.004   0.006  -0.005  -0.008  -0.003  -0.015   0.041
  0.000   0.089  -0.002   0.219  -0.580   0.408  -0.234   0.640  -0.435   0.006  -0.017   0.011   0.029  -0.048   0.014  -0.087
 -0.001  -0.030   0.002  -0.177   0.408  -0.378   0.189  -0.435   0.425  -0.005   0.011  -0.011  -0.054   0.039  -0.031   0.069
 -0.000   0.002  -0.000   0.005  -0.005   0.004  -0.004   0.006  -0.005   0.000  -0.000   0.000  -0.000   0.001   0.001  -0.001
  0.000  -0.004   0.000  -0.005   0.016  -0.010   0.006  -0.017   0.011  -0.000   0.000  -0.000  -0.001   0.001   0.000   0.003
 -0.000   0.002  -0.000   0.004  -0.010   0.011  -0.005   0.011  -0.011   0.000  -0.000   0.000   0.001  -0.001   0.001  -0.002
 -0.000  -0.098   0.000   0.008  -0.027   0.050  -0.008   0.029  -0.054  -0.000  -0.001   0.001   1.994   0.012  -0.013   0.025
  0.000   0.130  -0.000   0.003   0.044  -0.036  -0.003  -0.048   0.039   0.001   0.001  -0.001   0.012   1.983   0.017  -0.040
 -0.000  -0.113   0.000   0.014  -0.013   0.028  -0.015   0.014  -0.031   0.001   0.000   0.001  -0.013   0.017   1.991   0.033
  0.001   0.247  -0.000  -0.038   0.080  -0.064   0.041  -0.087   0.069  -0.001   0.003  -0.002   0.025  -0.040   0.033   1.930
 -0.000  -0.076   0.000   0.036  -0.027   0.012  -0.039   0.030  -0.013   0.002  -0.001   0.000  -0.006   0.011  -0.012   0.023
 -0.000   0.010   0.000  -0.011   0.015  -0.016   0.012  -0.016   0.017  -0.000   0.000  -0.000  -0.010   0.001   0.002  -0.000
  0.000  -0.011  -0.000   0.014  -0.023   0.017  -0.016   0.025  -0.018   0.000  -0.001   0.000   0.001  -0.010  -0.001   0.002
 -0.000   0.008   0.000  -0.005   0.024  -0.011   0.006  -0.027   0.011  -0.000   0.001  -0.000   0.002  -0.001  -0.013  -0.002
  0.001  -0.021  -0.000   0.017  -0.045   0.039  -0.019   0.049  -0.043   0.000  -0.001   0.001  -0.000   0.002  -0.002  -0.008
 -0.000   0.005   0.000  -0.004   0.012  -0.014   0.004  -0.013   0.015  -0.000   0.000  -0.000  -0.000  -0.001   0.002  -0.001
 -0.000   0.001   0.000  -0.002   0.002  -0.002   0.002  -0.002   0.002  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.001  -0.000   0.002  -0.003   0.002  -0.002   0.003  -0.003   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.001   0.000  -0.001   0.004  -0.001   0.001  -0.004   0.002  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.003  -0.000   0.002  -0.007   0.006  -0.003   0.007  -0.006   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.001   0.000  -0.000   0.002  -0.002   0.001  -0.002   0.002  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.001   0.000   0.000  -0.005   0.006  -0.009   0.004  -0.006   0.006  -0.000   0.000  -0.000   0.003   0.001   0.002   0.000
  0.001  -0.003  -0.000   0.013  -0.017   0.016  -0.009   0.015  -0.013   0.000  -0.000   0.000  -0.004   0.002  -0.001   0.001
 -0.001   0.002   0.000  -0.007   0.014  -0.006   0.005  -0.011   0.007  -0.000   0.000  -0.000  -0.002  -0.006   0.001  -0.000
 -0.000   0.000   0.000  -0.004  -0.002  -0.008   0.003  -0.001   0.006  -0.000   0.000  -0.000  -0.002  -0.001  -0.004  -0.002
 -0.001   0.004   0.000  -0.007   0.027  -0.017   0.007  -0.022   0.015  -0.000   0.001  -0.000   0.001  -0.000   0.001  -0.006
  0.001  -0.002  -0.000   0.001  -0.013   0.015  -0.003   0.011  -0.011   0.000  -0.000   0.000  -0.000  -0.001  -0.001   0.002
 -0.000   0.000   0.000   0.003   0.001  -0.003  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.002  -0.001   0.000   0.001
 -0.000   0.000   0.000  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.002  -0.002   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   0.002  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.003  -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  -0.000  -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   0.001  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001
 -0.000  -0.611   0.001  -0.153   0.363  -0.254   0.167  -0.396   0.278  -0.005   0.011  -0.008  -0.069   0.107  -0.098   0.208
  0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.001  -0.001   0.001  -0.002
 -0.000  -0.153   0.000  -0.042   0.077  -0.058   0.043  -0.087   0.065  -0.001   0.002  -0.002  -0.045   0.070  -0.002   0.031
  0.001   0.363  -0.001   0.077  -0.190   0.130  -0.087   0.211  -0.147   0.002  -0.006   0.004   0.022  -0.057   0.088  -0.105
 -0.001  -0.254   0.000  -0.058   0.130  -0.105   0.065  -0.147   0.116  -0.002   0.004  -0.003  -0.042   0.028  -0.005   0.111
  0.000   0.167  -0.000   0.043  -0.087   0.065  -0.044   0.098  -0.073   0.001  -0.003   0.002   0.049  -0.076   0.002  -0.034
 -0.001  -0.396   0.001  -0.087   0.211  -0.147   0.098  -0.234   0.167  -0.003   0.007  -0.005  -0.024   0.062  -0.096   0.114
  0.001   0.278  -0.001   0.065  -0.147   0.116  -0.073   0.167  -0.127   0.002  -0.005   0.004   0.046  -0.031   0.006  -0.121
 -0.000  -0.005   0.000  -0.001   0.002  -0.002   0.001  -0.003   0.002  -0.000   0.000  -0.000  -0.002   0.003  -0.000   0.001
  0.000   0.011  -0.000   0.002  -0.006   0.004  -0.003   0.007  -0.005   0.000  -0.000   0.000   0.001  -0.002   0.003  -0.004
 -0.000  -0.008   0.000  -0.002   0.004  -0.003   0.002  -0.005   0.004  -0.000   0.000  -0.000  -0.002   0.001  -0.000   0.004
 -0.000  -0.069   0.001  -0.045   0.022  -0.042   0.049  -0.024   0.046  -0.002   0.001  -0.002  -0.002   0.010  -0.011   0.020
  0.000   0.107  -0.001   0.070  -0.057   0.028  -0.076   0.062  -0.031   0.003  -0.002   0.001   0.010  -0.011   0.015  -0.032
 -0.000  -0.098   0.001  -0.002   0.088  -0.005   0.002  -0.096   0.006  -0.000   0.003  -0.000  -0.011   0.015  -0.009   0.030
  0.001   0.208  -0.002   0.031  -0.105   0.111  -0.034   0.114  -0.121   0.001  -0.004   0.004   0.020  -0.032   0.030  -0.056
 -0.000  -0.064   0.000   0.009   0.023  -0.053  -0.010  -0.025   0.057   0.000   0.001  -0.002  -0.006   0.010  -0.009   0.018
 -0.000   0.005  -0.000   0.001  -0.002   0.002  -0.001   0.002  -0.002   0.000  -0.000   0.000  -0.004   0.002   0.003  -0.001
  0.000  -0.007   0.000  -0.002   0.004  -0.003   0.002  -0.004   0.003  -0.000   0.000  -0.000   0.002  -0.005  -0.001   0.004
 -0.000   0.007  -0.000   0.001  -0.004   0.002  -0.001   0.004  -0.002   0.000  -0.000   0.000   0.003  -0.001  -0.007  -0.003
  0.001  -0.014   0.000  -0.003   0.008  -0.006   0.003  -0.008   0.006  -0.000   0.000  -0.000  -0.001   0.004  -0.003   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   0.001  -0.003   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  -0.001  -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  -0.001  -0.000  -0.000   0.000
  0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001
 -0.001  -0.002   0.000  -0.000   0.001  -0.000   0.000  -0.001   0.001  -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   0.003  -0.000  -0.001  -0.002  -0.000  -0.001   0.002  -0.001   0.000  -0.000   0.000   0.004  -0.001   0.000  -0.001
 -0.001  -0.004   0.000   0.002   0.002  -0.000   0.001  -0.003   0.002  -0.000   0.000  -0.000  -0.005   0.004  -0.001   0.004
  0.001   0.003  -0.000  -0.002   0.001   0.002  -0.001   0.002  -0.001   0.000  -0.000   0.000  -0.000  -0.006   0.003  -0.001
  0.000   0.002  -0.000  -0.001  -0.003  -0.002  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.001  -0.002  -0.006  -0.003
  0.001   0.005  -0.000   0.002   0.001   0.001  -0.002   0.004  -0.003   0.000  -0.000   0.000   0.000  -0.001   0.005  -0.008
 -0.001  -0.003   0.000  -0.003   0.001   0.002   0.001  -0.002   0.002  -0.000   0.000  -0.000  -0.001  -0.001  -0.001   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  -0.002   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.001  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000
  0.000   0.000   0.000   0.000   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   0.001   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  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0050: real time      0.0051
    FORNL :  cpu time      0.2596: real time      0.2604
    STRESS:  cpu time      2.9722: real time      2.9799
    FORCOR:  cpu time      0.4585: real time      0.4597
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   962.06231   962.06231   962.06231
  Ewald   -1131.65537   465.91008 -2836.32285  1934.95033  -567.80154  1168.99331
  Hartree 22066.29836 23497.44194 20378.21890  1768.53094  -501.83724  1163.68103
  E(xc)   -4580.99831 -4581.20322 -4580.19278     0.33808    -0.16863     0.25381
  Local  -36289.52829-39321.71432-32896.36174 -3702.12786  1069.89108 -2338.13466
  n-local   424.58651   430.11332   416.21131    -3.16692    10.30155     3.42093
  augment  3760.75409  3761.49038  3761.96184     0.21088     0.37495     2.19436
  Kinetic 14788.58325 14786.06409 14794.46833     1.25103   -10.76582    -0.44538
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.10256     0.16458     0.04534    -0.01352    -0.00567    -0.03659
  in kB       0.06906     0.11082     0.03053    -0.00910    -0.00382    -0.02464
  external pressure =        0.07 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2379.30
      direct lattice vectors                 reciprocal lattice vectors
    13.711637481  0.055907455  0.034083575     0.072760768  0.041946198 -0.000421798
    -6.812581758 11.817651955  0.040046340    -0.000343115  0.084422893 -0.000446052
     0.040208324  0.077564816 14.649529695    -0.000168347 -0.000328373  0.068263778

  length of vectors
    13.711793820 13.640739410 14.649790214     0.083986849  0.084424768  0.068264775


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.425E+03 0.151E+03 -.147E+04   -.428E+03 -.153E+03 0.148E+04   0.255E+01 0.216E+01 -.599E+01
   -.189E+03 0.154E+03 -.229E+03   0.192E+03 -.148E+03 0.230E+03   -.329E+01 -.602E+01 -.135E+01
   -.306E+03 0.318E+03 -.256E+02   0.311E+03 -.312E+03 0.270E+02   -.430E+01 -.659E+01 -.136E+01
   0.263E+03 -.123E+03 0.136E+03   -.268E+03 0.115E+03 -.138E+03   0.497E+01 0.772E+01 0.179E+01
   0.234E+03 -.174E+03 0.253E+03   -.238E+03 0.168E+03 -.254E+03   0.379E+01 0.572E+01 0.104E+01
   0.194E+03 -.216E+03 0.223E+03   -.196E+03 0.209E+03 -.221E+03   0.214E+01 0.750E+01 -.235E+01
   0.331E+03 -.955E+02 0.289E+03   -.334E+03 0.898E+02 -.287E+03   0.314E+01 0.567E+01 -.246E+01
   -.263E+03 0.792E+02 -.282E+03   0.266E+03 -.735E+02 0.279E+03   -.300E+01 -.566E+01 0.232E+01
   -.499E+03 0.191E+03 -.179E+02   0.505E+03 -.185E+03 0.161E+02   -.551E+01 -.542E+01 0.180E+01
   -.182E+03 -.131E+03 0.904E+02   0.181E+03 0.129E+03 -.895E+02   0.396E+00 0.178E+01 -.888E+00
   0.254E+03 -.437E+02 0.103E+03   -.254E+03 0.431E+02 -.103E+03   -.828E-01 0.529E+00 -.338E+00
   -.480E+02 0.179E+03 0.114E+03   0.441E+02 -.182E+03 -.117E+03   0.386E+01 0.306E+01 0.331E+01
   -.283E+03 0.339E+02 -.133E+03   0.283E+03 -.330E+02 0.132E+03   0.432E+00 -.844E+00 0.796E+00
   0.605E+02 -.196E+03 -.127E+03   -.565E+02 0.200E+03 0.131E+03   -.396E+01 -.318E+01 -.372E+01
   0.186E+03 0.139E+03 -.107E+03   -.185E+03 -.138E+03 0.106E+03   -.640E+00 -.130E+01 0.118E+01
   -.161E+03 0.264E+03 0.178E+03   0.156E+03 -.261E+03 -.181E+03   0.537E+01 -.298E+01 0.261E+01
   -.171E+03 -.203E+03 0.239E+03   0.175E+03 0.199E+03 -.231E+03   -.369E+01 0.343E+01 -.802E+01
   -.274E+03 -.131E+03 0.325E+03   0.276E+03 0.132E+03 -.319E+03   -.150E+01 -.657E+00 -.656E+01
   0.311E+02 0.356E+03 0.273E+03   -.331E+02 -.347E+03 -.275E+03   0.191E+01 -.816E+01 0.145E+01
   -.186E+02 -.300E+03 -.266E+03   0.200E+02 0.292E+03 0.267E+03   -.148E+01 0.821E+01 -.143E+01
   0.200E+03 0.120E+03 -.309E+03   -.203E+03 -.119E+03 0.302E+03   0.256E+01 -.838E+00 0.720E+01
   -.151E+02 -.498E+03 0.107E+02   0.202E+02 0.499E+03 -.694E+01   -.500E+01 -.820E+00 -.374E+01
   0.343E+03 0.180E+03 -.171E+03   -.347E+03 -.177E+03 0.163E+03   0.430E+01 -.326E+01 0.832E+01
   -.222E+02 -.102E+03 -.756E+02   0.226E+02 0.102E+03 0.759E+02   -.424E+00 -.378E+00 -.271E+00
   -.125E+02 -.117E+03 -.135E+03   0.128E+02 0.115E+03 0.140E+03   -.353E+00 0.158E+01 -.466E+01
   0.121E+03 0.333E+02 -.122E+03   -.124E+03 -.337E+02 0.119E+03   0.352E+01 0.447E+00 0.249E+01
   0.170E+03 0.715E+02 -.344E+02   -.172E+03 -.698E+02 0.305E+02   0.269E+01 -.180E+01 0.406E+01
   0.111E+03 -.950E+01 -.536E+02   -.110E+03 0.114E+02 0.508E+02   -.177E+01 -.193E+01 0.293E+01
   0.414E+02 -.195E+03 -.477E+02   -.408E+02 0.194E+03 0.517E+02   -.653E+00 0.833E+00 -.419E+01
   -.936E+02 0.698E+02 -.736E+02   0.931E+02 -.694E+02 0.733E+02   0.501E+00 -.421E+00 0.305E+00
   0.261E+02 0.135E+03 0.102E+03   -.271E+02 -.134E+03 -.106E+03   0.104E+01 -.857E+00 0.431E+01
   -.139E+03 0.842E+00 0.677E+02   0.141E+03 -.270E+01 -.637E+02   -.243E+01 0.194E+01 -.423E+01
   0.994E+01 0.140E+03 0.140E+03   -.104E+02 -.139E+03 -.145E+03   0.442E+00 -.132E+01 0.449E+01
   0.130E+02 0.937E+02 0.611E+02   -.132E+02 -.943E+02 -.616E+02   0.191E+00 0.561E+00 0.511E+00
   -.146E+03 -.517E+02 0.129E+03   0.149E+03 0.518E+02 -.127E+03   -.361E+01 -.486E-01 -.184E+01
   0.901E+02 -.617E+02 0.630E+02   -.895E+02 0.613E+02 -.629E+02   -.603E+00 0.400E+00 -.126E+00
   -.105E+03 0.540E+01 0.485E+02   0.104E+03 -.726E+01 -.457E+02   0.182E+01 0.194E+01 -.290E+01
   -.165E+03 0.177E+02 -.221E+03   0.168E+03 -.423E+02 0.236E+03   -.270E+01 0.247E+02 -.155E+02
   -.140E+03 0.486E+01 -.305E+03   0.141E+03 -.336E+02 0.321E+03   -.112E+01 0.289E+02 -.156E+02
   0.171E+03 -.140E+03 -.344E+03   -.163E+03 0.152E+03 0.369E+03   -.770E+01 -.124E+02 -.254E+02
   -.290E+03 -.417E+02 0.236E+03   0.312E+03 0.434E+02 -.243E+03   -.215E+02 -.163E+01 0.659E+01
   0.172E+03 -.170E+02 0.249E+03   -.177E+03 0.451E+02 -.262E+03   0.509E+01 -.281E+02 0.124E+02
   0.185E+03 -.202E+02 -.177E+03   -.175E+03 0.345E+02 0.197E+03   -.100E+02 -.144E+02 -.202E+02
   -.800E+02 -.132E+03 0.119E+03   0.107E+03 0.122E+03 -.120E+03   -.274E+02 0.100E+02 0.130E+01
   0.489E+02 -.204E+03 -.259E+03   -.282E+02 0.220E+03 0.281E+03   -.207E+02 -.152E+02 -.222E+02
   0.158E+03 -.204E+02 0.204E+03   -.161E+03 0.451E+02 -.219E+03   0.314E+01 -.247E+02 0.148E+02
   0.116E+03 0.147E+02 0.308E+03   -.116E+03 0.132E+02 -.323E+03   0.348E+00 -.280E+02 0.151E+02
   -.237E+02 -.433E+02 -.147E+03   0.287E+02 0.150E+02 0.159E+03   -.502E+01 0.284E+02 -.115E+02
   -.193E+03 0.234E+02 0.202E+03   0.212E+03 -.207E+02 -.203E+03   -.194E+02 -.271E+01 0.124E+01
   0.214E+03 -.124E+02 -.182E+03   -.234E+03 0.973E+01 0.183E+03   0.196E+02 0.263E+01 -.829E+00
   -.156E+03 0.168E+03 0.261E+03   0.145E+03 -.182E+03 -.282E+03   0.105E+02 0.140E+02 0.212E+02
   0.442E+02 -.812E+02 -.119E+02   -.601E+02 0.821E+02 0.151E+02   0.160E+02 -.956E+00 -.317E+01
   -.511E+02 0.199E+03 0.249E+03   0.302E+02 -.215E+03 -.270E+03   0.210E+02 0.159E+02 0.213E+02
   0.776E+02 0.130E+03 -.128E+03   -.104E+03 -.120E+03 0.130E+03   0.269E+02 -.103E+02 -.158E+01
   -.173E+03 0.119E+03 0.349E+03   0.165E+03 -.130E+03 -.374E+03   0.801E+01 0.110E+02 0.252E+02
   -.214E+03 -.278E+03 0.814E+02   0.209E+03 0.308E+03 -.729E+02   0.562E+01 -.301E+02 -.853E+01
   -.160E+03 -.296E+03 0.254E+02   0.152E+03 0.329E+03 -.199E+02   0.790E+01 -.328E+02 -.550E+01
   0.374E+03 -.610E+02 -.489E+02   -.401E+03 0.472E+02 0.630E+02   0.275E+02 0.139E+02 -.141E+02
   -.315E+03 0.296E+03 -.114E+03   0.327E+03 -.306E+03 0.125E+03   -.127E+02 0.108E+02 -.117E+02
   -.770E+02 -.348E+03 0.148E+03   0.619E+02 0.378E+03 -.148E+03   0.151E+02 -.299E+02 -.411E+00
   0.416E+03 -.172E+03 0.894E+01   -.443E+03 0.173E+03 0.728E+01   0.275E+02 -.319E+00 -.163E+02
   -.177E+03 0.220E+03 -.184E+03   0.185E+03 -.230E+03 0.195E+03   -.856E+01 0.979E+01 -.116E+02
   0.411E+03 -.197E+03 0.720E+02   -.443E+03 0.194E+03 -.626E+02   0.316E+02 0.329E+01 -.947E+01
   -.622E+02 0.289E+03 0.449E+02   0.834E+02 -.295E+03 -.298E+02   -.213E+02 0.546E+01 -.151E+02
   0.156E+03 -.357E+03 0.186E+03   -.166E+03 0.368E+03 -.198E+03   0.101E+02 -.111E+02 0.120E+02
   -.381E+03 0.202E+03 -.643E+02   0.411E+03 -.199E+03 0.530E+02   -.307E+02 -.258E+01 0.113E+02
   0.201E+03 -.236E+03 0.170E+03   -.210E+03 0.246E+03 -.182E+03   0.889E+01 -.101E+02 0.116E+02
   0.562E+02 -.264E+03 -.546E+02   -.771E+02 0.268E+03 0.395E+02   0.210E+02 -.494E+01 0.152E+02
   -.407E+03 0.296E+02 0.100E+02   0.434E+03 -.131E+02 -.207E+02   -.276E+02 -.165E+02 0.107E+02
   -.410E+03 0.248E+03 0.543E+01   0.438E+03 -.248E+03 -.200E+02   -.282E+02 -.266E+00 0.147E+02
   0.166E+03 0.312E+03 -.111E+03   -.152E+03 -.342E+03 0.111E+03   -.144E+02 0.298E+02 0.473E+00
   0.170E+03 0.270E+03 -.123E+03   -.162E+03 -.300E+03 0.117E+03   -.790E+01 0.307E+02 0.619E+01
   0.171E+03 0.321E+03 -.295E+02   -.164E+03 -.354E+03 0.233E+02   -.728E+01 0.332E+02 0.620E+01
   0.622E+02 -.135E+03 -.323E+03   -.403E+02 0.140E+03 0.347E+03   -.220E+02 -.541E+01 -.240E+02
   0.477E+02 -.218E+03 -.365E+03   -.241E+02 0.230E+03 0.386E+03   -.236E+02 -.121E+02 -.204E+02
   0.686E+02 0.956E+02 -.344E+03   -.798E+02 -.745E+02 0.361E+03   0.113E+02 -.212E+02 -.177E+02
   -.600E+02 0.263E+03 0.340E+03   0.365E+02 -.278E+03 -.364E+03   0.236E+02 0.148E+02 0.238E+02
   -.103E+03 -.103E+03 0.263E+03   0.117E+03 0.806E+02 -.277E+03   -.139E+02 0.227E+02 0.136E+02
   0.188E+03 0.158E+03 -.209E+03   -.202E+03 -.135E+03 0.221E+03   0.138E+02 -.228E+02 -.130E+02
   -.632E+02 0.126E+03 0.307E+03   0.419E+02 -.132E+03 -.332E+03   0.213E+02 0.620E+01 0.247E+02
   0.135E+03 0.123E+03 -.208E+03   -.154E+03 -.108E+03 0.220E+03   0.196E+02 -.151E+02 -.115E+02
   -.127E+03 -.119E+03 0.197E+03   0.147E+03 0.104E+03 -.208E+03   -.197E+02 0.152E+02 0.110E+02
   -.981E+02 -.104E+03 0.382E+03   0.109E+03 0.839E+02 -.404E+03   -.109E+02 0.206E+02 0.223E+02
   0.885E+02 -.411E+03 -.248E+03   -.660E+02 0.427E+03 0.271E+03   -.226E+02 -.159E+02 -.237E+02
   -.444E+02 0.247E+03 0.362E+03   0.206E+02 -.259E+03 -.382E+03   0.239E+02 0.114E+02 0.200E+02
   0.222E+03 -.957E+02 0.398E+03   -.234E+03 0.933E+02 -.420E+03   0.121E+02 0.232E+01 0.221E+02
   -.186E+03 0.688E+02 -.399E+03   0.196E+03 -.668E+02 0.418E+03   -.102E+02 -.201E+01 -.195E+02
   0.210E+03 -.732E+02 0.395E+03   -.220E+03 0.704E+02 -.414E+03   0.977E+01 0.274E+01 0.188E+02
   0.173E+03 -.106E+02 0.273E+03   -.169E+03 0.310E+02 -.296E+03   -.388E+01 -.204E+02 0.222E+02
   -.183E+03 0.153E+02 -.288E+03   0.179E+03 -.353E+02 0.310E+03   0.427E+01 0.200E+02 -.222E+02
   -.347E+03 0.205E+03 -.282E+03   0.360E+03 -.204E+03 0.302E+03   -.130E+02 -.663E+00 -.202E+02
   0.124E+03 -.243E+03 -.910E+02   -.129E+03 0.256E+03 0.705E+02   0.463E+01 -.135E+02 0.206E+02
   0.144E+03 -.270E+03 -.225E+03   -.150E+03 0.286E+03 0.217E+03   0.617E+01 -.162E+02 0.725E+01
   0.983E+02 0.278E+03 -.868E+02   -.989E+02 -.295E+03 0.612E+02   0.611E+00 0.171E+02 0.256E+02
   -.471E+03 0.251E+02 0.576E+02   0.495E+03 -.306E+02 -.648E+02   -.238E+02 0.549E+01 0.717E+01
   0.197E+03 0.374E+03 0.276E+02   -.203E+03 -.401E+03 -.509E+02   0.582E+01 0.264E+02 0.234E+02
   0.106E+03 0.275E+03 -.284E+02   -.106E+03 -.298E+03 0.526E+01   -.247E+00 0.228E+02 0.232E+02
   -.374E+03 0.676E+02 -.916E+02   0.399E+03 -.749E+02 0.731E+02   -.252E+02 0.726E+01 0.186E+02
   -.429E+03 -.113E+02 0.183E+03   0.444E+03 0.129E+02 -.191E+03   -.145E+02 -.164E+01 0.843E+01
   0.119E+03 -.352E+03 -.140E+03   -.118E+03 0.371E+03 0.131E+03   -.352E+00 -.188E+02 0.842E+01
   0.405E+03 -.882E+02 -.127E+03   -.424E+03 0.925E+02 0.134E+03   0.185E+02 -.438E+01 -.754E+01
   -.768E+02 0.310E+03 0.175E+03   0.767E+02 -.328E+03 -.167E+03   0.401E-01 0.176E+02 -.815E+01
   0.531E+03 -.477E+02 -.459E+02   -.555E+03 0.529E+02 0.535E+02   0.235E+02 -.524E+01 -.758E+01
   0.370E+03 -.565E+02 0.783E+02   -.395E+03 0.635E+02 -.601E+02   0.250E+02 -.694E+01 -.182E+02
   -.129E+03 0.237E+03 0.774E+02   0.132E+03 -.250E+03 -.573E+02   -.306E+01 0.134E+02 -.202E+02
   -.159E+03 0.332E+03 0.248E+03   0.166E+03 -.349E+03 -.241E+03   -.736E+01 0.172E+02 -.764E+01
   -.183E+03 -.307E+03 -.115E+02   0.188E+03 0.333E+03 0.354E+02   -.514E+01 -.261E+02 -.239E+02
   -.102E+03 -.289E+03 0.158E+02   0.102E+03 0.313E+03 0.685E+01   -.512E+00 -.238E+02 -.227E+02
   -.160E+03 -.272E+03 0.137E+03   0.162E+03 0.282E+03 -.112E+03   -.197E+01 -.105E+02 -.255E+02
 -----------------------------------------------------------------------------------------------
   0.309E+01 0.288E+01 -.762E+00   0.853E-13 0.165E-11 -.171E-11   -.316E+01 -.294E+01 0.614E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.44141      4.37906      8.39389        -0.042978     -0.021818      0.054855
      1.55415      5.24475     11.35170        -0.009104     -0.001266     -0.002080
      8.43432      1.27303      6.43175         0.016793      0.001604     -0.000278
     -1.50078     10.68261      8.27086         0.005656     -0.001292      0.002006
      5.37452      6.71163      3.32365        -0.017241     -0.014551     -0.002053
     -2.99873      8.01155      8.15964         0.000419     -0.000981      0.000296
      3.75397      4.06668      3.39537         0.000852      0.001243      0.004791
      3.17403      7.87807     11.30138        -0.000739      0.022108     -0.026277
      9.89489      3.97980      6.58574        -0.009566     -0.025524     -0.021529
     -3.64733     11.87024     13.16179        -0.013959      0.010820     -0.000603
     -1.50833      2.76482     13.07071         0.001831     -0.004695     -0.004692
      5.37688      9.18250     13.19416        -0.009418     -0.006393      0.000656
      8.44296      9.18955      1.65508        -0.002391     -0.008633     -0.001744
      1.56798      2.76688      1.48080         0.055515      0.010305      0.005273
     10.58171      0.07544      1.54825         0.008387     -0.009269     -0.007524
     -1.49811      5.28721      8.21098         0.010198      0.014009      0.019505
      3.13234      7.86084      8.26268        -0.005331      0.000292      0.005350
      9.94888      3.93106      3.37822        -0.004440      0.013066      0.000690
      5.28560      1.31375      3.43627        -0.028111     -0.015981      0.002411
      1.65139     10.63444     11.27526         0.004847     -0.003543     -0.008916
     -3.03278      8.04043     11.30667        -0.007447     -0.000325     -0.015725
      8.40100      6.69914      6.51900         0.010123      0.027454     -0.009398
      3.79514      4.09753      6.43809        -0.011757      0.006158      0.009247
     -1.50083      2.68542      1.62015        -0.002135     -0.002973     -0.001409
     -1.43004     10.73607     11.39982        -0.006448     -0.000929     -0.010591
     -1.46758      5.30224     11.41133        -0.006546      0.008168     -0.000024
      5.36160      1.30162      6.50279         0.010218     -0.003228      0.014123
      5.38674      9.16219      1.67215        -0.002621      0.005937      0.003306
      5.36368      6.82193      6.43527        -0.001249      0.006007     -0.002484
     -3.69404     11.80660      1.57406         0.000969      0.002895      0.000862
      1.53987      5.16631      8.23146        -0.000856      0.000930      0.004971
      1.56490     10.65601      8.20153        -0.008739      0.001936     -0.017182
      8.37547      1.19967      3.31355         0.004061      0.004568      0.007774
      8.44086      9.24968     13.10857         0.003850     -0.000590     -0.004683
      8.40572      6.62000      3.27199         0.000701      0.000396     -0.003658
     10.64488      0.14088     13.12982        -0.004896      0.000392      0.000813
      1.55036      2.78986     13.01678         0.002805     -0.006567     -0.007519
     11.72077      1.31758      1.95700         0.000849      0.001412      0.005151
     -1.88546      9.32895     11.71275         0.003657      0.006581      0.001519
      0.02830      5.49249     11.87586        -0.013071      0.001075      0.000765
     -1.79240      6.96238      8.00693         0.000760     -0.002312      0.005833
      1.93288      6.61383      7.97512         0.000222      0.001389     -0.001891
      6.86783      1.52344      6.83238        -0.019515     -0.002192     -0.003274
      4.91382     10.88173     13.16616         0.012813     -0.000767      0.008869
      6.79073      9.49162      2.16339         0.000712     -0.001362     -0.000035
     -4.79225     10.62417     12.78272         0.000538      0.001770     -0.001472
      8.84636      2.60274      3.00575        -0.005804     -0.012531     -0.002729
      4.98302      5.37067      6.67775        -0.002459     -0.009371      0.003140
      4.93551      2.96873      3.40126         0.005068      0.004307      0.015844
      1.99144      8.97513     11.29166        -0.001457     -0.004540     -0.015874
      0.06601     10.43638      7.83853         0.011683      0.000651      0.004518
      8.63974      4.99653      6.87877        -0.003094     -0.013613     -0.002921
      0.13844      2.44624     12.56063         0.001545      0.002534      0.001351
      2.04650      1.07490      1.53132        -0.006261      0.006354     -0.013510
      6.90673      6.47477      2.81247         0.008295     -0.000998      0.000903
     11.35755      3.76106      2.38856         0.002981      0.008117     -0.001025
     -2.29801     11.78164     12.06827         0.001656      0.002941     -0.001097
     -2.06224      4.18253     12.24738         0.003733      0.004858      0.001070
     11.13083      4.24817      7.53116         0.007643     -0.010993     -0.011612
      4.34154      7.78357      7.00577         0.002379     -0.003660     -0.002789
      4.84439      0.26946      7.53199         0.002203      0.032711     -0.021146
      4.30037      8.18383     12.37734        -0.000977      0.016158     -0.001120
      4.79767      8.03592      2.57108        -0.007902      0.014162     -0.010336
      4.26530      0.31518      2.47229         0.018033      0.023919      0.022720
     -4.20615      7.72971      7.16013        -0.006803     -0.006637     -0.007504
      2.11719      3.89812     12.08362         0.005926     -0.006359     -0.002822
      2.62785      3.77563      2.31446        -0.003233     -0.022329     -0.002108
      2.68864     11.61975     12.23272         0.007610     -0.011462     -0.000539
      9.00453      7.79939      2.52641        -0.010951     -0.010517      0.013599
      2.09848     11.70443      7.19368        -0.005894     -0.010688      0.008795
      2.55845      4.19674      7.66371         0.007699      0.001989     -0.006601
     -4.38453      8.17624     12.38264        -0.003826      0.001773      0.003328
      9.22355      0.14801      2.63138        -0.005590     -0.005437      0.000501
     -0.06284      2.81887      2.08401        -0.006389      0.001738      0.001806
      0.01117     10.95604     11.78773         0.013893      0.001987      0.004078
     -2.17941      6.58804     11.74017         0.013632     -0.016532     -0.003742
      0.15495      4.88627      7.70805         0.007228      0.002690     -0.000216
      2.30336      9.38192      7.94737         0.007936     -0.006085      0.004458
      4.62317      2.57766      6.73772        -0.003475      0.001960      0.000946
      7.01421      9.10466     12.61065        -0.001752     -0.002401     -0.001824
      4.47223     10.34490      1.87034        -0.001580     -0.000087     -0.005496
      2.46481      1.60371     12.83693         0.001923      0.001361      0.008106
      9.10394      5.35708      2.83454        -0.009840      0.007357     -0.005890
      6.74585      7.12000      6.96295         0.008322      0.005124     -0.001302
      6.93005      0.99851      2.93727        -0.009696     -0.003005     -0.003220
     -2.38964      9.50823      7.74494         0.002334      0.006942     -0.006899
      2.47974      6.45072     11.73941        -0.003167     -0.014818     -0.002980
      4.46140      5.49041      2.96176         0.010567      0.010255      0.001545
     11.24647      1.45826     12.65679         0.003128      0.003215     -0.007343
     -4.31029     10.49823      2.05529         0.001397      0.000727      0.004535
      9.33618      2.45510      6.92124         0.009885      0.004006     -0.001276
     -1.60768      2.95667      0.12163        -0.002689     -0.003741     -0.000289
     -1.56398     10.98760      9.85583         0.006151     -0.003078      0.026359
     -1.46797      4.94168      9.95183         0.001783     -0.002021     -0.008027
      3.78015      7.72313      9.82022         0.003239     -0.000269      0.005597
      5.22280      0.72197      5.11601        -0.000392     -0.008263     -0.020267
      5.39282      8.65576      0.24927         0.000353     -0.008330     -0.006259
     -3.13643     11.63596      0.15376         0.007310     -0.005270      0.001064
     10.27723      4.00187      5.03505        -0.004390     -0.001390     -0.013770
      5.38468      7.09973      4.89524        -0.000607     -0.007534      0.006178
     -3.48645      8.14658      9.68157        -0.002861     -0.000389      0.004891
      1.53557      4.89714      9.77259         0.001979      0.003888     -0.005452
      3.14803      4.22387      4.87459        -0.001024      0.000970     -0.000114
     10.08695      0.30441     14.55251         0.000704      0.006362     -0.002703
      8.51328      8.98379     14.61159         0.001215     -0.000023      0.015955
      8.52544      0.93651      4.85261        -0.005290      0.001277     -0.026952
      1.69264     11.21779      9.59292         0.001479      0.011175      0.037982
      1.56057      3.31973     14.43414        -0.001187      0.013320      0.004608
      8.42864      6.85173      4.75884        -0.000536     -0.007777      0.019849
 -----------------------------------------------------------------------------------
    total drift:                               -0.071643     -0.058352     -0.148808


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1009.01856453 eV

  energy  without entropy=    -1009.01856453  energy(sigma->0) =    -1009.01856453
 
 d Force = 0.1609470E-04[-0.157E-03, 0.190E-03]  d Energy =-0.9962014E-04 0.116E-03
 d Force =-0.5949480E+00[-0.595E+00,-0.594E+00]  d Ewald  =-0.6430528E+00 0.481E-01


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


    POTLOK:  cpu time      2.3588: real time      2.3647


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


 stress matrix after NEB project (eV)
      0.10256     -0.01065     -0.03659
     -0.01352      0.16458     -0.00865
     -0.03613     -0.00567      0.04534
  FORCES: max atom, RMS     0.073022    0.017514
  FORCE total and by dimension    0.182847    0.055515
  Stress total and by dimension    0.206658    0.164576


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


    WAVPRE:  cpu time      0.0180: real time      0.0182
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      45261.72 KBytes
  max/ min on nodes  :       1545.66        987.06

    ORTHCH:  cpu time      0.1654: real time      0.1659
    POTLOK:  cpu time      2.3300: real time      2.3359
    EDDIAG:  cpu time      0.5034: real time      0.5049
    CHARGE:  cpu time      0.1517: real time      0.1521
     LOOP+:  cpu time    127.4741: real time    127.8826


--------------------------------------- Ionic step        7  -------------------------------------------




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


    POTLOK:  cpu time      0.4484: real time      0.4495
    SETDIJ:  cpu time      1.8934: real time      1.8982
    TRIAL :  cpu time      1.9098: real time      1.9153
    CORREC:  cpu time      3.3150: real time      3.3236
    CHARGE:  cpu time      0.1692: real time      0.1697
    --------------------------------------------
      LOOP:  cpu time      7.7431: real time      7.7636

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8382749E-03  (-0.1705375E-03)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3581108 magnetization      -0.0453941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05761949
  Ewald energy   TEWEN  =     -3502.02151122
  -Hartree energ DENC   =    -65941.65299655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48428276
  PAW double counting   =     84554.66892449   -91988.85621966
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.97465872
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01771780 eV

  energy without entropy =    -1009.01771780  energy(sigma->0) =    -1009.01771780


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




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


    POTLOK:  cpu time      0.4678: real time      0.4690
    SETDIJ:  cpu time      1.8721: real time      1.8768
    TRIAL :  cpu time      1.9014: real time      1.9070
    CORREC:  cpu time      3.5636: real time      3.5729
    CHARGE:  cpu time      0.1636: real time      0.1641
    --------------------------------------------
      LOOP:  cpu time      7.9705: real time      7.9917

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1664606E-03  (-0.2646763E-03)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3581316 magnetization      -0.0453706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05761949
  Ewald energy   TEWEN  =     -3502.02151122
  -Hartree energ DENC   =    -65941.67837244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48572111
  PAW double counting   =     84554.69028349   -91988.89281373
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.93565257
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01788426 eV

  energy without entropy =    -1009.01788426  energy(sigma->0) =    -1009.01788426


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




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


    POTLOK:  cpu time      0.4491: real time      0.4504
    SETDIJ:  cpu time      1.8697: real time      1.8744
    TRIAL :  cpu time      1.8507: real time      1.8562
    CORREC:  cpu time      3.2730: real time      3.2816
    CHARGE:  cpu time      0.1604: real time      0.1607
    --------------------------------------------
      LOOP:  cpu time      7.6037: real time      7.6245

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2672227E-03  (-0.8849935E-04)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3582855 magnetization      -0.0453948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05761949
  Ewald energy   TEWEN  =     -3502.02151122
  -Hartree energ DENC   =    -65941.64970670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48629280
  PAW double counting   =     84554.64623947   -91988.85129574
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.96263117
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01815148 eV

  energy without entropy =    -1009.01815148  energy(sigma->0) =    -1009.01815148


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




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


    POTLOK:  cpu time      0.5225: real time      0.5238
    SETDIJ:  cpu time      1.8728: real time      1.8775
    TRIAL :  cpu time      1.8653: real time      1.8711
    CORREC:  cpu time      3.2677: real time      3.2765
    CHARGE:  cpu time      0.1619: real time      0.1624
    --------------------------------------------
      LOOP:  cpu time      7.6911: real time      7.7124

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8852176E-04  (-0.1775957E-03)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3583866 magnetization      -0.0454396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05761949
  Ewald energy   TEWEN  =     -3502.02151122
  -Hartree energ DENC   =    -65941.66255448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48724738
  PAW double counting   =     84554.64167895   -91988.85778791
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.93977382
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01824001 eV

  energy without entropy =    -1009.01824001  energy(sigma->0) =    -1009.01824001


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




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4500: real time      0.4513
    SETDIJ:  cpu time      1.8794: real time      1.8842
    TRIAL :  cpu time      2.0177: real time      2.0234
    CORREC:  cpu time      3.3146: real time      3.3233
    CHARGE:  cpu time      0.1875: real time      0.1879
    --------------------------------------------
      LOOP:  cpu time      7.8501: real time      7.8714

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1717066E-03  (-0.1354138E-03)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3582762 magnetization      -0.0454253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05761949
  Ewald energy   TEWEN  =     -3502.02151122
  -Hartree energ DENC   =    -65941.64955492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48763791
  PAW double counting   =     84554.57447472   -91988.78774106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.95617824
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01841171 eV

  energy without entropy =    -1009.01841171  energy(sigma->0) =    -1009.01841171


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5207: real time      0.5220
    SETDIJ:  cpu time      1.9056: real time      1.9104
    TRIAL :  cpu time      1.9096: real time      1.9152
    CORREC:  cpu time      3.2389: real time      3.2475
    CHARGE:  cpu time      0.1585: real time      0.1589
    --------------------------------------------
      LOOP:  cpu time      7.7342: real time      7.7553

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1284511E-03  (-0.4715446E-04)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3584090 magnetization      -0.0454083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05761949
  Ewald energy   TEWEN  =     -3502.02151122
  -Hartree energ DENC   =    -65941.60577880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48717511
  PAW double counting   =     84554.50268593   -91988.69310952
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.02246274
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01854016 eV

  energy without entropy =    -1009.01854016  energy(sigma->0) =    -1009.01854016


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




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


    POTLOK:  cpu time      0.4657: real time      0.4669
    SETDIJ:  cpu time      1.8878: real time      1.8927
    TRIAL :  cpu time      1.8590: real time      1.8643
    CORREC:  cpu time      3.3210: real time      3.3300
    CHARGE:  cpu time      0.1657: real time      0.1661
    --------------------------------------------
      LOOP:  cpu time      7.7003: real time      7.7214

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4266683E-04  (-0.2399014E-04)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3584031 magnetization      -0.0453776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05761949
  Ewald energy   TEWEN  =     -3502.02151122
  -Hartree energ DENC   =    -65941.62479050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48837740
  PAW double counting   =     84554.52577698   -91988.72569339
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.99520319
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01858283 eV

  energy without entropy =    -1009.01858283  energy(sigma->0) =    -1009.01858283


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4998: real time      0.5017
    SETDIJ:  cpu time      1.8808: real time      1.8855
    TRIAL :  cpu time      1.8923: real time      1.8979
    CORREC:  cpu time      3.2534: real time      3.2619
    CHARGE:  cpu time      0.1942: real time      0.1947
    --------------------------------------------
      LOOP:  cpu time      7.7217: real time      7.7434

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2327659E-04  (-0.1637607E-04)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3583078 magnetization      -0.0453635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05761949
  Ewald energy   TEWEN  =     -3502.02151122
  -Hartree energ DENC   =    -65941.62480259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48841022
  PAW double counting   =     84554.53358577   -91988.73575960
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.99298977
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01860611 eV

  energy without entropy =    -1009.01860611  energy(sigma->0) =    -1009.01860611


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4534: real time      0.4547
    SETDIJ:  cpu time      1.8666: real time      1.8712
    TRIAL :  cpu time      1.8940: real time      1.8994
    CORREC:  cpu time      3.2584: real time      3.2670
    CHARGE:  cpu time      0.1530: real time      0.1534
    --------------------------------------------
      LOOP:  cpu time      7.6264: real time      7.6470

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1761192E-04  (-0.8251310E-05)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3583120 magnetization      -0.0453829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05761949
  Ewald energy   TEWEN  =     -3502.02151122
  -Hartree energ DENC   =    -65941.60766468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48774999
  PAW double counting   =     84554.51558172   -91988.71274783
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.01449280
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01862372 eV

  energy without entropy =    -1009.01862372  energy(sigma->0) =    -1009.01862372


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4466: real time      0.4493
    SETDIJ:  cpu time      1.8694: real time      1.8742
    TRIAL :  cpu time      1.9112: real time      1.9168
    CORREC:  cpu time      3.3086: real time      3.3174
    EDDIAG:  cpu time      0.4998: real time      0.5013
    CHARGE:  cpu time      0.1512: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      8.1881: real time      8.2117

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8353658E-05  (-0.6741185E-05)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3583225 magnetization      -0.0454095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05761949
  Ewald energy   TEWEN  =     -3502.02151122
  -Hartree energ DENC   =    -65941.60745444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48773321
  PAW double counting   =     84554.50456941   -91988.70421644
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.01221367
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01863207 eV

  energy without entropy =    -1009.01863207  energy(sigma->0) =    -1009.01863207


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


  average scaling for gradient   0.4502


 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 -85.7403       2 -53.8100       3 -54.3165       4 -54.2224       5 -53.8612
       6 -51.8358       7 -51.9699       8 -51.9430       9 -52.2130      10-105.9927
      11-105.8880      12-105.3788      13-105.9149      14-105.4165      15-106.0226
      16-104.8975      17-105.6380      18-105.5142      19-105.6921      20-105.6455
      21-105.3563      22-105.2371      23-105.6622      24 -84.9555      25 -85.4712
      26 -85.1990      27 -86.0765      28 -85.4237      29 -85.3133      30 -85.0319
      31 -85.2303      32 -86.0690      33 -85.5803      34 -84.8826      35 -85.3305
      36 -85.0018      37 -85.4139      38-125.3545      39-125.4729      40-126.2030
      41-123.6084      42-125.3957      43-126.8869      44-125.2147      45-125.5779
      46-125.2884      47-125.6302      48-125.4714      49-124.0011      50-123.9546
      51-126.8471      52-124.5796      53-125.5589      54-125.2565      55-126.3187
      56-125.1596      57-125.5464      58-125.3425      59-123.7537      60-125.4141
      61-126.7575      62-123.8177      63-126.2739      64-125.3443      65-123.6677
      66-126.2367      67-123.8335      68-125.3097      69-125.4454      70-126.7906
      71-125.3496      72-125.0393      73-125.6465      74-125.1025      75-125.4816
      76-125.3132      77-125.0793      78-125.9413      79-125.9393      80-125.0340
      81-125.6660      82-125.6418      83-125.3793      84-125.2234      85-125.5923
      86-125.1542      87-125.0401      88-125.0952      89-125.2431      90-125.2889
      91-125.3961      92-125.3404      93-126.5837      94-125.1783      95-123.8185
      96-125.9229      97-125.4311      98-125.3229      99-124.0121     100-126.3282
     101-123.7246     102-126.2662     103-123.8224     104-125.3187     105-125.3008
     106-126.6760     107-125.9140     108-125.4439     109-125.3882
 
 
 
 E-fermi :   1.7259     XC(G=0):  -6.5023     alpha+bet : -5.9105

 Fermi energy:         1.7259080066

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2664      1.00000
      2    -140.1682      1.00000
      3    -139.8063      1.00000
      4    -139.7542      1.00000
      5    -138.1525      1.00000
      6    -137.9050      1.00000
      7    -137.8768      1.00000
      8    -137.7706      1.00000
      9    -112.9959      1.00000
     10    -106.8466      1.00000
     11    -106.8173      1.00000
     12    -106.7388      1.00000
     13    -106.7117      1.00000
     14    -106.5141      1.00000
     15    -106.4862      1.00000
     16    -106.4693      1.00000
     17    -106.4625      1.00000
     18    -106.3395      1.00000
     19    -106.2385      1.00000
     20    -106.2024      1.00000
     21    -106.1793      1.00000
     22    -106.0606      1.00000
     23    -105.7225      1.00000
     24     -94.5161      1.00000
     25     -94.4943      1.00000
     26     -94.4398      1.00000
     27     -94.4207      1.00000
     28     -94.4018      1.00000
     29     -94.3378      1.00000
     30     -94.0482      1.00000
     31     -94.0358      1.00000
     32     -93.9972      1.00000
     33     -93.9867      1.00000
     34     -93.9860      1.00000
     35     -93.9345      1.00000
     36     -92.4056      1.00000
     37     -92.3622      1.00000
     38     -92.3319      1.00000
     39     -92.1538      1.00000
     40     -92.1238      1.00000
     41     -92.1110      1.00000
     42     -92.0956      1.00000
     43     -92.0831      1.00000
     44     -92.0720      1.00000
     45     -92.0292      1.00000
     46     -91.9678      1.00000
     47     -91.9623      1.00000
     48     -68.9324      1.00000
     49     -68.8837      1.00000
     50     -68.8641      1.00000
     51     -66.5867      1.00000
     52     -66.5753      1.00000
     53     -66.5651      1.00000
     54     -66.5566      1.00000
     55     -66.5449      1.00000
     56     -66.5369      1.00000
     57     -66.4806      1.00000
     58     -66.4700      1.00000
     59     -66.4526      1.00000
     60     -66.4525      1.00000
     61     -66.4453      1.00000
     62     -66.4242      1.00000
     63     -66.2702      1.00000
     64     -66.2463      1.00000
     65     -66.2369      1.00000
     66     -66.2281      1.00000
     67     -66.2263      1.00000
     68     -66.2155      1.00000
     69     -66.2133      1.00000
     70     -66.2030      1.00000
     71     -66.1998      1.00000
     72     -66.1792      1.00000
     73     -66.1673      1.00000
     74     -66.1537      1.00000
     75     -66.0942      1.00000
     76     -66.0739      1.00000
     77     -66.0342      1.00000
     78     -65.9931      1.00000
     79     -65.9772      1.00000
     80     -65.9609      1.00000
     81     -65.9395      1.00000
     82     -65.9349      1.00000
     83     -65.9332      1.00000
     84     -65.9137      1.00000
     85     -65.8930      1.00000
     86     -65.8757      1.00000
     87     -65.8258      1.00000
     88     -65.7916      1.00000
     89     -65.7506      1.00000
     90     -65.4894      1.00000
     91     -65.4500      1.00000
     92     -65.4110      1.00000
     93     -25.6712      1.00000
     94     -25.3485      1.00000
     95     -25.0013      1.00000
     96     -24.9785      1.00000
     97     -24.9278      1.00000
     98     -24.8556      1.00000
     99     -24.7067      1.00000
    100     -24.6371      1.00000
    101     -24.5984      1.00000
    102     -24.4961      1.00000
    103     -24.3088      1.00000
    104     -24.2907      1.00000
    105     -24.2176      1.00000
    106     -24.1626      1.00000
    107     -23.9333      1.00000
    108     -23.3460      1.00000
    109     -23.3157      1.00000
    110     -23.1765      1.00000
    111     -23.1107      1.00000
    112     -22.9292      1.00000
    113     -22.9144      1.00000
    114     -22.8251      1.00000
    115     -22.6529      1.00000
    116     -22.6480      1.00000
    117     -22.6008      1.00000
    118     -22.5473      1.00000
    119     -22.5326      1.00000
    120     -22.4445      1.00000
    121     -22.3908      1.00000
    122     -22.3375      1.00000
    123     -22.3107      1.00000
    124     -22.2761      1.00000
    125     -22.2656      1.00000
    126     -22.2257      1.00000
    127     -22.1791      1.00000
    128     -22.1690      1.00000
    129     -22.1320      1.00000
    130     -22.1032      1.00000
    131     -22.0987      1.00000
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    519       9.9078      0.00000
    520      10.0489      0.00000
 Fermi energy:         1.7259080066

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2663      1.00000
      2    -140.1682      1.00000
      3    -139.8060      1.00000
      4    -139.7553      1.00000
      5    -138.1527      1.00000
      6    -137.9048      1.00000
      7    -137.8773      1.00000
      8    -137.7706      1.00000
      9    -113.1197      1.00000
     10    -106.8466      1.00000
     11    -106.8173      1.00000
     12    -106.7388      1.00000
     13    -106.7117      1.00000
     14    -106.5141      1.00000
     15    -106.4862      1.00000
     16    -106.4693      1.00000
     17    -106.4625      1.00000
     18    -106.3395      1.00000
     19    -106.2385      1.00000
     20    -106.2024      1.00000
     21    -106.1793      1.00000
     22    -106.0609      1.00000
     23    -105.7225      1.00000
     24     -94.5161      1.00000
     25     -94.4944      1.00000
     26     -94.4398      1.00000
     27     -94.4207      1.00000
     28     -94.4019      1.00000
     29     -94.3378      1.00000
     30     -94.0483      1.00000
     31     -94.0359      1.00000
     32     -93.9969      1.00000
     33     -93.9865      1.00000
     34     -93.9860      1.00000
     35     -93.9343      1.00000
     36     -92.4064      1.00000
     37     -92.3623      1.00000
     38     -92.3322      1.00000
     39     -92.1538      1.00000
     40     -92.1237      1.00000
     41     -92.1110      1.00000
     42     -92.0957      1.00000
     43     -92.0829      1.00000
     44     -92.0721      1.00000
     45     -92.0292      1.00000
     46     -91.9678      1.00000
     47     -91.9623      1.00000
     48     -69.0866      1.00000
     49     -69.0146      1.00000
     50     -68.9833      1.00000
     51     -66.5867      1.00000
     52     -66.5753      1.00000
     53     -66.5651      1.00000
     54     -66.5566      1.00000
     55     -66.5449      1.00000
     56     -66.5369      1.00000
     57     -66.4806      1.00000
     58     -66.4700      1.00000
     59     -66.4526      1.00000
     60     -66.4525      1.00000
     61     -66.4453      1.00000
     62     -66.4242      1.00000
     63     -66.2702      1.00000
     64     -66.2463      1.00000
     65     -66.2369      1.00000
     66     -66.2281      1.00000
     67     -66.2263      1.00000
     68     -66.2156      1.00000
     69     -66.2133      1.00000
     70     -66.2030      1.00000
     71     -66.1998      1.00000
     72     -66.1792      1.00000
     73     -66.1673      1.00000
     74     -66.1537      1.00000
     75     -66.0942      1.00000
     76     -66.0740      1.00000
     77     -66.0343      1.00000
     78     -65.9931      1.00000
     79     -65.9772      1.00000
     80     -65.9609      1.00000
     81     -65.9395      1.00000
     82     -65.9349      1.00000
     83     -65.9332      1.00000
     84     -65.9137      1.00000
     85     -65.8930      1.00000
     86     -65.8757      1.00000
     87     -65.8262      1.00000
     88     -65.7923      1.00000
     89     -65.7510      1.00000
     90     -65.4895      1.00000
     91     -65.4500      1.00000
     92     -65.4110      1.00000
     93     -25.6727      1.00000
     94     -25.3500      1.00000
     95     -25.0017      1.00000
     96     -24.9790      1.00000
     97     -24.9278      1.00000
     98     -24.8558      1.00000
     99     -24.7078      1.00000
    100     -24.6374      1.00000
    101     -24.5999      1.00000
    102     -24.4963      1.00000
    103     -24.3088      1.00000
    104     -24.2907      1.00000
    105     -24.2176      1.00000
    106     -24.1626      1.00000
    107     -23.9350      1.00000
    108     -23.3478      1.00000
    109     -23.3173      1.00000
    110     -23.1773      1.00000
    111     -23.1107      1.00000
    112     -22.9303      1.00000
    113     -22.9163      1.00000
    114     -22.8254      1.00000
    115     -22.6532      1.00000
    116     -22.6506      1.00000
    117     -22.6014      1.00000
    118     -22.5480      1.00000
    119     -22.5335      1.00000
    120     -22.4447      1.00000
    121     -22.3910      1.00000
    122     -22.3392      1.00000
    123     -22.3140      1.00000
    124     -22.2784      1.00000
    125     -22.2680      1.00000
    126     -22.2257      1.00000
    127     -22.1793      1.00000
    128     -22.1692      1.00000
    129     -22.1321      1.00000
    130     -22.1049      1.00000
    131     -22.1020      1.00000
    132     -22.0302      1.00000
    133     -22.0264      1.00000
    134     -22.0021      1.00000
    135     -21.9793      1.00000
    136     -21.9535      1.00000
    137     -21.9363      1.00000
    138     -21.9167      1.00000
    139     -21.9106      1.00000
    140     -21.8975      1.00000
    141     -21.8905      1.00000
    142     -21.8695      1.00000
    143     -21.8519      1.00000
    144     -21.8227      1.00000
    145     -21.7954      1.00000
    146     -21.7712      1.00000
    147     -21.7573      1.00000
    148     -21.7532      1.00000
    149     -21.7357      1.00000
    150     -21.7123      1.00000
    151     -21.6737      1.00000
    152     -21.6344      1.00000
    153     -21.0864      1.00000
    154     -20.7720      1.00000
    155     -20.7441      1.00000
    156     -20.5772      1.00000
    157     -20.3665      1.00000
    158     -20.0655      1.00000
    159     -20.0594      1.00000
    160     -20.0345      1.00000
    161     -20.0160      1.00000
    162     -20.0019      1.00000
    163     -19.8627      1.00000
    164     -19.7336      1.00000
    165     -14.1169      1.00000
    166     -13.3046      1.00000
    167     -13.2623      1.00000
    168     -13.1757      1.00000
    169     -13.0274      1.00000
    170     -12.5997      1.00000
    171     -12.1881      1.00000
    172     -12.1781      1.00000
    173     -12.0948      1.00000
    174     -12.0460      1.00000
    175     -11.8332      1.00000
    176     -11.7793      1.00000
    177     -11.7568      1.00000
    178     -11.5204      1.00000
    179     -11.3887      1.00000
    180     -10.8260      1.00000
    181     -10.8185      1.00000
    182     -10.7624      1.00000
    183     -10.7095      1.00000
    184     -10.4526      1.00000
    185     -10.2996      1.00000
    186     -10.2497      1.00000
    187     -10.1813      1.00000
    188     -10.1603      1.00000
    189     -10.1010      1.00000
    190     -10.0205      1.00000
    191      -9.9286      1.00000
    192      -9.8931      1.00000
    193      -9.8112      1.00000
    194      -9.7721      1.00000
    195      -9.6886      1.00000
    196      -9.6545      1.00000
    197      -9.5454      1.00000
    198      -9.5021      1.00000
    199      -9.4137      1.00000
    200      -9.3654      1.00000
    201      -9.3276      1.00000
    202      -9.2761      1.00000
    203      -9.1331      1.00000
    204      -9.1222      1.00000
    205      -9.0756      1.00000
    206      -9.0544      1.00000
    207      -8.9796      1.00000
    208      -8.9264      1.00000
    209      -8.8965      1.00000
    210      -8.8780      1.00000
    211      -8.8594      1.00000
    212      -8.8085      1.00000
    213      -8.7907      1.00000
    214      -8.7724      1.00000
    215      -8.7270      1.00000
    216      -8.6568      1.00000
    217      -8.6129      1.00000
    218      -8.5792      1.00000
    219      -8.5182      1.00000
    220      -8.4839      1.00000
    221      -8.4238      1.00000
    222      -8.3991      1.00000
    223      -8.2904      1.00000
    224      -8.2199      1.00000
    225      -7.9746      1.00000
    226      -7.8040      1.00000
    227      -7.6349      1.00000
    228      -7.6029      1.00000
    229      -7.4550      1.00000
    230      -7.4287      1.00000
    231      -7.3790      1.00000
    232      -7.2640      1.00000
    233      -7.1726      1.00000
    234      -7.1274      1.00000
    235      -7.0637      1.00000
    236      -7.0390      1.00000
    237      -6.9919      1.00000
    238      -6.9543      1.00000
    239      -6.8609      1.00000
    240      -6.8283      1.00000
    241      -6.7833      1.00000
    242      -6.7333      1.00000
    243      -6.6783      1.00000
    244      -6.6367      1.00000
    245      -6.6112      1.00000
    246      -6.5798      1.00000
    247      -6.5683      1.00000
    248      -6.5627      1.00000
    249      -6.5374      1.00000
    250      -6.5040      1.00000
    251      -6.4857      1.00000
    252      -6.4725      1.00000
    253      -6.4559      1.00000
    254      -6.4407      1.00000
    255      -6.3869      1.00000
    256      -6.3791      1.00000
    257      -6.3511      1.00000
    258      -6.3122      1.00000
    259      -6.3056      1.00000
    260      -6.2744      1.00000
    261      -6.2627      1.00000
    262      -6.2172      1.00000
    263      -6.2112      1.00000
    264      -6.1317      1.00000
    265      -6.1000      1.00000
    266      -6.0523      1.00000
    267      -5.9677      1.00000
    268      -5.8965      1.00000
    269      -5.8633      1.00000
    270      -5.8484      1.00000
    271      -5.8321      1.00000
    272      -5.8168      1.00000
    273      -5.8102      1.00000
    274      -5.7807      1.00000
    275      -5.7359      1.00000
    276      -5.6902      1.00000
    277      -5.6762      1.00000
    278      -5.5686      1.00000
    279      -5.5587      1.00000
    280      -5.5116      1.00000
    281      -5.4997      1.00000
    282      -5.4732      1.00000
    283      -5.4188      1.00000
    284      -5.4112      1.00000
    285      -5.3902      1.00000
    286      -5.3659      1.00000
    287      -5.3536      1.00000
    288      -5.3484      1.00000
    289      -5.3298      1.00000
    290      -5.3134      1.00000
    291      -5.2830      1.00000
    292      -5.2533      1.00000
    293      -5.2303      1.00000
    294      -5.2072      1.00000
    295      -5.1773      1.00000
    296      -5.1516      1.00000
    297      -5.1465      1.00000
    298      -5.1231      1.00000
    299      -5.1121      1.00000
    300      -5.1001      1.00000
    301      -5.0922      1.00000
    302      -5.0753      1.00000
    303      -5.0609      1.00000
    304      -5.0549      1.00000
    305      -5.0295      1.00000
    306      -4.9851      1.00000
    307      -4.9795      1.00000
    308      -4.9636      1.00000
    309      -4.9274      1.00000
    310      -4.8981      1.00000
    311      -4.8668      1.00000
    312      -4.7413      1.00000
    313      -4.7361      1.00000
    314      -4.7067      1.00000
    315      -4.6932      1.00000
    316      -4.6628      1.00000
    317      -4.6569      1.00000
    318      -4.6257      1.00000
    319      -4.5823      1.00000
    320      -4.5123      1.00000
    321      -4.4853      1.00000
    322      -4.3899      1.00000
    323      -4.3727      1.00000
    324      -4.3384      1.00000
    325      -4.3302      1.00000
    326      -4.3003      1.00000
    327      -4.2811      1.00000
    328      -4.2418      1.00000
    329      -4.2352      1.00000
    330      -4.1962      1.00000
    331      -4.1878      1.00000
    332      -4.1457      1.00000
    333      -4.1224      1.00000
    334      -4.1050      1.00000
    335      -4.0830      1.00000
    336      -4.0642      1.00000
    337      -4.0458      1.00000
    338      -4.0369      1.00000
    339      -4.0149      1.00000
    340      -3.9873      1.00000
    341      -3.9729      1.00000
    342      -3.9632      1.00000
    343      -3.9416      1.00000
    344      -3.9272      1.00000
    345      -3.8993      1.00000
    346      -3.8818      1.00000
    347      -3.8749      1.00000
    348      -3.8360      1.00000
    349      -3.8264      1.00000
    350      -3.7942      1.00000
    351      -3.7740      1.00000
    352      -3.7569      1.00000
    353      -3.7264      1.00000
    354      -3.7207      1.00000
    355      -3.6937      1.00000
    356      -3.6462      1.00000
    357      -3.6298      1.00000
    358      -3.6005      1.00000
    359      -3.5775      1.00000
    360      -3.5179      1.00000
    361      -3.4632      1.00000
    362      -3.4487      1.00000
    363      -3.4079      1.00000
    364      -3.3812      1.00000
    365      -3.3706      1.00000
    366      -3.3324      1.00000
    367      -3.3059      1.00000
    368      -3.2866      1.00000
    369      -3.2408      1.00000
    370      -3.0761      1.00000
    371      -2.8926      1.00000
    372      -2.8590      1.00000
    373      -2.8234      1.00000
    374      -2.7948      1.00000
    375      -2.7800      1.00000
    376      -2.7108      1.00000
    377      -2.6344      1.00000
    378      -2.6070      1.00000
    379      -2.5765      1.00000
    380      -2.3091      1.00000
    381       0.3264      1.00000
    382       0.3454      1.00000
    383       0.3573      1.00000
    384       0.3837      1.00000
    385       0.4196      1.00000
    386       1.4388      1.00000
    387       3.3567      0.00000
    388       4.0233      0.00000
    389       4.1145      0.00000
    390       4.4320      0.00000
    391       4.5130      0.00000
    392       4.6424      0.00000
    393       4.7618      0.00000
    394       4.9133      0.00000
    395       5.0127      0.00000
    396       5.1479      0.00000
    397       5.1799      0.00000
    398       5.2705      0.00000
    399       5.3695      0.00000
    400       5.4216      0.00000
    401       5.4689      0.00000
    402       5.4958      0.00000
    403       5.5200      0.00000
    404       5.6133      0.00000
    405       5.6303      0.00000
    406       5.7091      0.00000
    407       5.8992      0.00000
    408       5.9589      0.00000
    409       6.0561      0.00000
    410       6.1465      0.00000
    411       6.1966      0.00000
    412       6.2225      0.00000
    413       6.2772      0.00000
    414       6.3105      0.00000
    415       6.3540      0.00000
    416       6.3780      0.00000
    417       6.4579      0.00000
    418       6.4947      0.00000
    419       6.5668      0.00000
    420       6.5863      0.00000
    421       6.6457      0.00000
    422       6.6707      0.00000
    423       6.6976      0.00000
    424       6.7205      0.00000
    425       6.7393      0.00000
    426       6.7521      0.00000
    427       6.7741      0.00000
    428       6.8229      0.00000
    429       6.8452      0.00000
    430       6.8575      0.00000
    431       6.8647      0.00000
    432       6.8935      0.00000
    433       6.9044      0.00000
    434       6.9367      0.00000
    435       6.9565      0.00000
    436       6.9843      0.00000
    437       6.9926      0.00000
    438       7.0656      0.00000
    439       7.0752      0.00000
    440       7.1008      0.00000
    441       7.1148      0.00000
    442       7.1203      0.00000
    443       7.1592      0.00000
    444       7.2024      0.00000
    445       7.2198      0.00000
    446       7.2830      0.00000
    447       7.2956      0.00000
    448       7.3157      0.00000
    449       7.3778      0.00000
    450       7.3844      0.00000
    451       7.4187      0.00000
    452       7.4650      0.00000
    453       7.4800      0.00000
    454       7.5141      0.00000
    455       7.5271      0.00000
    456       7.5677      0.00000
    457       7.6055      0.00000
    458       7.6179      0.00000
    459       7.6735      0.00000
    460       7.6801      0.00000
    461       7.6956      0.00000
    462       7.7132      0.00000
    463       7.7260      0.00000
    464       7.7359      0.00000
    465       7.7642      0.00000
    466       7.7964      0.00000
    467       7.8286      0.00000
    468       7.8577      0.00000
    469       7.8917      0.00000
    470       7.9152      0.00000
    471       7.9242      0.00000
    472       7.9652      0.00000
    473       8.0275      0.00000
    474       8.0426      0.00000
    475       8.0724      0.00000
    476       8.1019      0.00000
    477       8.1166      0.00000
    478       8.1427      0.00000
    479       8.2166      0.00000
    480       8.2299      0.00000
    481       8.2534      0.00000
    482       8.2615      0.00000
    483       8.3064      0.00000
    484       8.3383      0.00000
    485       8.3411      0.00000
    486       8.4162      0.00000
    487       8.4576      0.00000
    488       8.5037      0.00000
    489       8.5272      0.00000
    490       8.5669      0.00000
    491       8.6274      0.00000
    492       8.6612      0.00000
    493       8.6776      0.00000
    494       8.7490      0.00000
    495       8.7872      0.00000
    496       8.8187      0.00000
    497       8.8473      0.00000
    498       8.8802      0.00000
    499       8.9107      0.00000
    500       8.9255      0.00000
    501       8.9818      0.00000
    502       9.0435      0.00000
    503       9.0854      0.00000
    504       9.1043      0.00000
    505       9.1383      0.00000
    506       9.1605      0.00000
    507       9.2058      0.00000
    508       9.2807      0.00000
    509       9.3225      0.00000
    510       9.3623      0.00000
    511       9.4362      0.00000
    512       9.4640      0.00000
    513       9.5128      0.00000
    514       9.5799      0.00000
    515       9.6052      0.00000
    516       9.6638      0.00000
    517       9.7247      0.00000
    518       9.7718      0.00000
    519       9.8337      0.00000
    520       9.9434      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
-79.930  15.854 -16.199   0.009  -0.010   0.027   0.009  -0.010
 15.854   3.755  -6.503  -0.001   0.002  -0.005  -0.001   0.003
-16.199  -6.503  15.853   0.015  -0.036   0.029   0.009  -0.021
  0.009  -0.001   0.015 -72.579   0.002  -0.001 -63.298  -0.004
 -0.010   0.002  -0.036   0.002 -72.572   0.008  -0.004 -63.282
  0.027  -0.005   0.029  -0.001   0.008 -72.573   0.003  -0.003
  0.009  -0.001   0.009 -63.298  -0.004   0.003 -55.253  -0.007
 -0.010   0.003  -0.021  -0.004 -63.282  -0.003  -0.007 -55.231
  0.025  -0.005   0.017   0.003  -0.003 -63.288   0.005  -0.010
  0.009  -0.000  -0.017   8.993   0.050  -0.035   5.378   0.055
 -0.019  -0.003   0.045   0.050   8.891   0.098   0.055   5.264
  0.026   0.001  -0.031  -0.035   0.098   8.937  -0.040   0.108
  0.002   0.019  -0.020   0.008  -0.007   0.006   0.005  -0.006
 -0.002  -0.026   0.030   0.012   0.007  -0.007   0.013   0.006
  0.006   0.023  -0.027   0.004   0.011   0.003   0.004   0.012
  0.001  -0.051   0.059  -0.007   0.022   0.001  -0.006   0.018
  0.005   0.015  -0.018   0.006  -0.006   0.010   0.007  -0.005
  0.028  -0.009  -0.047  -0.009   0.004  -0.003  -0.009   0.003
 -0.039   0.013   0.059  -0.004  -0.006   0.004  -0.002  -0.005
  0.030  -0.011  -0.052  -0.002  -0.003   0.001  -0.001  -0.001
 -0.079   0.026   0.117   0.004  -0.019   0.003   0.003  -0.015
  0.019  -0.007  -0.034  -0.001   0.003  -0.011   0.000   0.002
 -0.055  -0.026   0.013   0.025  -0.005   0.011   0.024  -0.004
  0.076   0.034  -0.017  -0.028   0.017  -0.005  -0.028   0.016
 -0.064  -0.030   0.016  -0.004  -0.033  -0.009  -0.004  -0.033
  0.150   0.066  -0.033  -0.005   0.036  -0.034  -0.004   0.033
 -0.042  -0.020   0.010  -0.012  -0.003   0.027  -0.012  -0.002
  0.003   0.001  -0.003   0.009  -0.007   0.013   0.007  -0.005
 -0.002  -0.002  -0.002  -0.023   0.024  -0.021  -0.016   0.017
  0.001   0.001   0.002   0.015  -0.024   0.007   0.011  -0.017
  0.001   0.000  -0.001   0.007   0.010   0.014   0.005   0.007
  0.003   0.003   0.004   0.007  -0.044   0.024   0.005  -0.031
 -0.002  -0.002  -0.001   0.005   0.018  -0.027   0.004   0.013
  0.000   0.000   0.001  -0.008  -0.002   0.009  -0.006  -0.001
 -0.006  -0.002  -0.003  -0.013   0.020  -0.019  -0.016   0.019
  0.005  -0.002   0.004   0.026  -0.054   0.042   0.035  -0.055
 -0.003   0.002  -0.003  -0.022   0.044  -0.025  -0.027   0.049
 -0.001   0.000  -0.002  -0.005  -0.004  -0.010  -0.009  -0.010
 -0.006   0.003  -0.006  -0.025   0.079  -0.056  -0.023   0.088
  0.005  -0.001   0.004   0.007  -0.043   0.039   0.001  -0.044
 -0.000   0.001  -0.000   0.004   0.005  -0.012   0.009   0.005
 pseudopotential strength for first ion, spin component:           2
-79.961  15.891 -16.199   0.003   0.010   0.014   0.002   0.009
 15.891   3.733  -6.566   0.002  -0.009   0.003   0.003  -0.009
-16.199  -6.566  15.478  -0.003   0.011  -0.004  -0.000   0.004
  0.003   0.002  -0.003 -72.683  -0.013  -0.002 -63.379  -0.012
  0.010  -0.009   0.011  -0.013 -72.659  -0.008  -0.012 -63.357
  0.014   0.003  -0.004  -0.002  -0.008 -72.661  -0.001  -0.008
  0.002   0.003  -0.000 -63.379  -0.012  -0.001 -55.318  -0.011
  0.009  -0.009   0.004  -0.012 -63.357  -0.008  -0.011 -55.299
  0.012   0.004  -0.001  -0.001  -0.008 -63.359  -0.000  -0.007
 -0.011  -0.007   0.022   8.916  -0.002  -0.007   5.298   0.002
  0.038   0.015  -0.045  -0.002   8.921   0.002   0.002   5.294
 -0.014  -0.012   0.031  -0.007   0.002   8.923  -0.009   0.010
 -0.000   0.004   0.010   0.007   0.000   0.000   0.007  -0.001
 -0.017  -0.000  -0.020   0.017  -0.002   0.000   0.014   0.000
  0.010   0.001   0.017  -0.000   0.017  -0.005   0.000   0.014
 -0.012  -0.003  -0.037   0.000   0.005   0.016  -0.001   0.008
  0.013  -0.001   0.013   0.002  -0.000   0.006   0.002  -0.001
  0.014   0.001  -0.032  -0.002  -0.007   0.007  -0.000  -0.005
 -0.001  -0.005   0.043  -0.017   0.010  -0.007  -0.017   0.009
  0.004   0.004  -0.034   0.003  -0.021   0.009   0.001  -0.021
 -0.018  -0.008   0.080  -0.007   0.013  -0.028  -0.005   0.011
 -0.003   0.004  -0.024   0.002  -0.005  -0.000  -0.000  -0.004
 -0.021  -0.014   0.005  -0.007   0.011  -0.016  -0.008   0.011
  0.011   0.018  -0.009   0.022  -0.019   0.011   0.020  -0.019
 -0.011  -0.015   0.006  -0.003   0.029  -0.008  -0.003   0.028
  0.034   0.034  -0.014   0.011  -0.031   0.039   0.011  -0.031
 -0.003  -0.010   0.006  -0.002   0.009  -0.010  -0.002   0.009
  0.004   0.001  -0.011   0.003   0.002   0.003   0.002   0.001
 -0.006  -0.000   0.017  -0.005  -0.001  -0.001  -0.003  -0.002
  0.004   0.000  -0.011   0.003  -0.002  -0.003   0.002  -0.000
  0.001   0.000  -0.003   0.004   0.004   0.005   0.002   0.003
  0.007   0.000  -0.022  -0.003  -0.002  -0.001  -0.002   0.001
 -0.005  -0.000   0.014   0.005  -0.001  -0.004   0.003  -0.001
  0.000   0.000  -0.001  -0.004   0.000   0.003  -0.002   0.000
 -0.006  -0.006  -0.000  -0.008  -0.011  -0.000  -0.008  -0.009
  0.005   0.007   0.002   0.009   0.021  -0.006   0.011   0.016
 -0.003  -0.005  -0.001  -0.008  -0.004   0.017  -0.009  -0.001
 -0.001  -0.002   0.000  -0.011  -0.016  -0.014  -0.011  -0.015
 -0.006  -0.009  -0.002   0.017  -0.015   0.019   0.015  -0.008
  0.005   0.006   0.001  -0.021   0.012   0.002  -0.019   0.009
 -0.000  -0.001   0.000   0.009  -0.003  -0.008   0.009  -0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.000  -0.000   0.001  -0.000   0.000  -0.001  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001
  0.005   1.100  -0.001   0.039  -0.084   0.029  -0.042   0.090  -0.031   0.002  -0.004   0.002  -0.098   0.130  -0.113   0.247
  0.005  -0.001   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  -0.000
  0.000   0.039  -0.001   2.114  -0.205   0.166  -0.139   0.219  -0.177   0.005  -0.005   0.004   0.008   0.002   0.014  -0.038
 -0.000  -0.084   0.002  -0.205   2.527  -0.382   0.219  -0.580   0.408  -0.005   0.016  -0.010  -0.027   0.044  -0.013   0.080
  0.001   0.029  -0.002   0.166  -0.382   2.338  -0.177   0.408  -0.378   0.004  -0.010   0.011   0.050  -0.036   0.028  -0.064
 -0.000  -0.042   0.001  -0.139   0.219  -0.177   0.170  -0.234   0.189  -0.004   0.006  -0.005  -0.009  -0.003  -0.015   0.041
  0.000   0.090  -0.002   0.219  -0.580   0.408  -0.234   0.640  -0.435   0.006  -0.017   0.011   0.029  -0.048   0.014  -0.087
 -0.001  -0.031   0.002  -0.177   0.408  -0.378   0.189  -0.435   0.425  -0.005   0.011  -0.011  -0.054   0.039  -0.031   0.069
 -0.000   0.002  -0.000   0.005  -0.005   0.004  -0.004   0.006  -0.005   0.000  -0.000   0.000  -0.000   0.001   0.001  -0.001
  0.000  -0.004   0.000  -0.005   0.016  -0.010   0.006  -0.017   0.011  -0.000   0.000  -0.000  -0.001   0.001   0.000   0.003
 -0.000   0.002  -0.000   0.004  -0.010   0.011  -0.005   0.011  -0.011   0.000  -0.000   0.000   0.001  -0.001   0.001  -0.002
 -0.000  -0.098   0.000   0.008  -0.027   0.050  -0.009   0.029  -0.054  -0.000  -0.001   0.001   1.994   0.012  -0.013   0.025
  0.000   0.130  -0.000   0.002   0.044  -0.036  -0.003  -0.048   0.039   0.001   0.001  -0.001   0.012   1.983   0.017  -0.040
 -0.000  -0.113   0.000   0.014  -0.013   0.028  -0.015   0.014  -0.031   0.001   0.000   0.001  -0.013   0.017   1.991   0.033
  0.001   0.247  -0.000  -0.038   0.080  -0.064   0.041  -0.087   0.069  -0.001   0.003  -0.002   0.025  -0.040   0.033   1.930
 -0.000  -0.076   0.000   0.036  -0.027   0.012  -0.039   0.030  -0.013   0.002  -0.001   0.000  -0.006   0.011  -0.012   0.023
 -0.000   0.010   0.000  -0.011   0.015  -0.016   0.012  -0.016   0.017  -0.000   0.000  -0.000  -0.010   0.001   0.002  -0.000
  0.000  -0.011  -0.000   0.014  -0.023   0.017  -0.016   0.025  -0.018   0.000  -0.001   0.000   0.001  -0.010  -0.001   0.002
 -0.000   0.008   0.000  -0.005   0.024  -0.011   0.006  -0.027   0.011  -0.000   0.001  -0.000   0.002  -0.001  -0.013  -0.002
  0.001  -0.021  -0.000   0.017  -0.045   0.039  -0.019   0.049  -0.043   0.000  -0.001   0.001  -0.000   0.002  -0.002  -0.008
 -0.000   0.005   0.000  -0.004   0.012  -0.014   0.004  -0.013   0.015  -0.000   0.000  -0.000  -0.000  -0.001   0.002  -0.001
 -0.000   0.001   0.000  -0.002   0.002  -0.002   0.002  -0.002   0.002  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.001  -0.000   0.002  -0.003   0.002  -0.002   0.003  -0.003   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.001   0.000  -0.001   0.004  -0.001   0.001  -0.004   0.002  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.003  -0.000   0.002  -0.007   0.006  -0.003   0.007  -0.006   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.001   0.000  -0.000   0.002  -0.002   0.001  -0.002   0.002  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.001   0.000   0.000  -0.005   0.006  -0.009   0.004  -0.006   0.006  -0.000   0.000  -0.000   0.003   0.001   0.002   0.000
  0.001  -0.003  -0.000   0.013  -0.017   0.016  -0.009   0.015  -0.013   0.000  -0.000   0.000  -0.005   0.002  -0.001   0.001
 -0.001   0.002   0.000  -0.007   0.014  -0.006   0.005  -0.011   0.007  -0.000   0.000  -0.000  -0.002  -0.006   0.001  -0.000
 -0.000   0.000   0.000  -0.004  -0.002  -0.008   0.003  -0.001   0.006  -0.000   0.000  -0.000  -0.002  -0.001  -0.004  -0.002
 -0.001   0.004   0.000  -0.007   0.027  -0.017   0.007  -0.022   0.015  -0.000   0.001  -0.000   0.001  -0.000   0.002  -0.006
  0.001  -0.002  -0.000   0.001  -0.013   0.015  -0.003   0.011  -0.011   0.000  -0.000   0.000  -0.000  -0.001  -0.001   0.002
 -0.000   0.000   0.000   0.003   0.001  -0.003  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.002  -0.001   0.000   0.001
 -0.000   0.000   0.000  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.002  -0.002   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   0.002  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.003  -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  -0.000  -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   0.001  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001
 -0.000  -0.611   0.001  -0.153   0.363  -0.255   0.167  -0.396   0.278  -0.005   0.011  -0.008  -0.069   0.107  -0.098   0.208
  0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.001  -0.001   0.001  -0.002
 -0.000  -0.153   0.000  -0.042   0.077  -0.058   0.043  -0.087   0.065  -0.001   0.002  -0.002  -0.045   0.070  -0.002   0.031
  0.001   0.363  -0.001   0.077  -0.190   0.130  -0.087   0.211  -0.147   0.002  -0.006   0.004   0.022  -0.057   0.088  -0.105
 -0.001  -0.255   0.000  -0.058   0.130  -0.105   0.065  -0.147   0.116  -0.002   0.004  -0.003  -0.042   0.028  -0.005   0.111
  0.000   0.167  -0.000   0.043  -0.087   0.065  -0.044   0.098  -0.073   0.001  -0.003   0.002   0.049  -0.076   0.002  -0.034
 -0.001  -0.396   0.001  -0.087   0.211  -0.147   0.098  -0.234   0.167  -0.003   0.007  -0.005  -0.024   0.062  -0.096   0.114
  0.001   0.278  -0.001   0.065  -0.147   0.116  -0.073   0.167  -0.127   0.002  -0.005   0.004   0.046  -0.031   0.006  -0.121
 -0.000  -0.005   0.000  -0.001   0.002  -0.002   0.001  -0.003   0.002  -0.000   0.000  -0.000  -0.002   0.003  -0.000   0.001
  0.000   0.011  -0.000   0.002  -0.006   0.004  -0.003   0.007  -0.005   0.000  -0.000   0.000   0.001  -0.002   0.003  -0.004
 -0.000  -0.008   0.000  -0.002   0.004  -0.003   0.002  -0.005   0.004  -0.000   0.000  -0.000  -0.002   0.001  -0.000   0.004
 -0.000  -0.069   0.001  -0.045   0.022  -0.042   0.049  -0.024   0.046  -0.002   0.001  -0.002  -0.002   0.010  -0.011   0.020
  0.000   0.107  -0.001   0.070  -0.057   0.028  -0.076   0.062  -0.031   0.003  -0.002   0.001   0.010  -0.011   0.016  -0.032
 -0.000  -0.098   0.001  -0.002   0.088  -0.005   0.002  -0.096   0.006  -0.000   0.003  -0.000  -0.011   0.016  -0.009   0.030
  0.001   0.208  -0.002   0.031  -0.105   0.111  -0.034   0.114  -0.121   0.001  -0.004   0.004   0.020  -0.032   0.030  -0.056
 -0.000  -0.064   0.000   0.009   0.023  -0.053  -0.010  -0.025   0.057   0.000   0.001  -0.002  -0.006   0.010  -0.009   0.018
 -0.000   0.005  -0.000   0.001  -0.002   0.002  -0.001   0.002  -0.002   0.000  -0.000   0.000  -0.004   0.002   0.003  -0.001
  0.000  -0.007   0.000  -0.002   0.004  -0.003   0.002  -0.004   0.003  -0.000   0.000  -0.000   0.002  -0.005  -0.001   0.004
 -0.000   0.007  -0.000   0.001  -0.004   0.002  -0.001   0.004  -0.002   0.000  -0.000   0.000   0.003  -0.001  -0.007  -0.003
  0.001  -0.014   0.000  -0.003   0.008  -0.006   0.003  -0.008   0.006  -0.000   0.000  -0.000  -0.001   0.004  -0.003   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   0.001  -0.003   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  -0.001  -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  -0.001  -0.000  -0.000   0.000
  0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001
 -0.001  -0.002   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000   0.000  -0.001   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   0.003  -0.000  -0.001  -0.002  -0.000  -0.001   0.002  -0.001   0.000  -0.000   0.000   0.004  -0.001   0.000  -0.001
 -0.001  -0.004   0.000   0.002   0.002  -0.000   0.001  -0.003   0.002  -0.000   0.000  -0.000  -0.005   0.004  -0.001   0.004
  0.001   0.003  -0.000  -0.002   0.001   0.002  -0.001   0.002  -0.001   0.000  -0.000   0.000  -0.000  -0.006   0.003  -0.001
  0.000   0.002  -0.000  -0.001  -0.003  -0.002  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.001  -0.002  -0.006  -0.003
  0.001   0.005  -0.000   0.002   0.001   0.001  -0.002   0.004  -0.003   0.000  -0.000   0.000   0.000  -0.001   0.005  -0.008
 -0.001  -0.003   0.000  -0.003   0.001   0.002   0.001  -0.002   0.002  -0.000   0.000  -0.000  -0.001  -0.001  -0.001   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  -0.002   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.001  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000
  0.000   0.000   0.000   0.000   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   0.001   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  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0047: real time      0.0047
    FORNL :  cpu time      0.2585: real time      0.2593
    STRESS:  cpu time      2.9895: real time      2.9978
    FORCOR:  cpu time      0.4726: real time      0.4738
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   962.05762   962.05762   962.05762
  Ewald   -1131.91176   465.14849 -2835.59593  1934.63837  -567.43987  1169.52662
  Hartree 22066.08372 23496.87151 20378.65317  1768.21067  -501.56490  1163.99222
  E(xc)   -4580.99503 -4581.20042 -4580.18967     0.33662    -0.16869     0.25345
  Local  -36289.07108-39320.41023-32897.52327 -3701.50589  1069.24792 -2338.97164
  n-local   424.55713   430.08950   416.16791    -3.19546    10.28671     3.43282
  augment  3760.76349  3761.49596  3761.96659     0.20905     0.37326     2.19023
  Kinetic 14788.55795 14786.05194 14794.43580     1.20575   -10.78219    -0.46156
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.04204     0.10437    -0.02779    -0.10088    -0.04777    -0.03786
  in kB       0.02831     0.07028    -0.01871    -0.06793    -0.03217    -0.02550
  external pressure =        0.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2379.31
      direct lattice vectors                 reciprocal lattice vectors
    13.711659788  0.055994222  0.034101740     0.072760387  0.041945633 -0.000421965
    -6.812515356 11.817634597  0.040061268    -0.000343647  0.084422713 -0.000446202
     0.040227608  0.077591433 14.649546275    -0.000168434 -0.000328508  0.068263702

  length of vectors
    13.711816525 13.640691253 14.649806987     0.083986238  0.084424592  0.068264700


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.425E+03 0.151E+03 -.147E+04   -.428E+03 -.153E+03 0.148E+04   0.257E+01 0.217E+01 -.601E+01
   -.189E+03 0.154E+03 -.229E+03   0.192E+03 -.148E+03 0.230E+03   -.330E+01 -.603E+01 -.134E+01
   -.306E+03 0.318E+03 -.256E+02   0.311E+03 -.312E+03 0.270E+02   -.430E+01 -.658E+01 -.136E+01
   0.263E+03 -.123E+03 0.136E+03   -.268E+03 0.115E+03 -.138E+03   0.497E+01 0.773E+01 0.179E+01
   0.234E+03 -.174E+03 0.253E+03   -.238E+03 0.168E+03 -.254E+03   0.379E+01 0.573E+01 0.103E+01
   0.194E+03 -.217E+03 0.223E+03   -.196E+03 0.209E+03 -.221E+03   0.214E+01 0.752E+01 -.235E+01
   0.331E+03 -.955E+02 0.289E+03   -.334E+03 0.898E+02 -.287E+03   0.314E+01 0.568E+01 -.246E+01
   -.263E+03 0.792E+02 -.282E+03   0.266E+03 -.735E+02 0.279E+03   -.300E+01 -.568E+01 0.233E+01
   -.499E+03 0.191E+03 -.179E+02   0.505E+03 -.185E+03 0.161E+02   -.551E+01 -.543E+01 0.180E+01
   -.182E+03 -.131E+03 0.904E+02   0.181E+03 0.129E+03 -.895E+02   0.405E+00 0.176E+01 -.886E+00
   0.254E+03 -.436E+02 0.103E+03   -.254E+03 0.431E+02 -.103E+03   -.861E-01 0.531E+00 -.338E+00
   -.480E+02 0.179E+03 0.114E+03   0.441E+02 -.182E+03 -.117E+03   0.387E+01 0.306E+01 0.331E+01
   -.283E+03 0.338E+02 -.133E+03   0.283E+03 -.330E+02 0.132E+03   0.433E+00 -.831E+00 0.804E+00
   0.607E+02 -.196E+03 -.127E+03   -.566E+02 0.200E+03 0.131E+03   -.399E+01 -.318E+01 -.374E+01
   0.186E+03 0.139E+03 -.107E+03   -.185E+03 -.138E+03 0.106E+03   -.648E+00 -.130E+01 0.119E+01
   -.161E+03 0.264E+03 0.178E+03   0.156E+03 -.261E+03 -.181E+03   0.536E+01 -.299E+01 0.258E+01
   -.171E+03 -.202E+03 0.239E+03   0.175E+03 0.199E+03 -.231E+03   -.369E+01 0.343E+01 -.802E+01
   -.274E+03 -.131E+03 0.325E+03   0.276E+03 0.132E+03 -.319E+03   -.149E+01 -.677E+00 -.656E+01
   0.311E+02 0.355E+03 0.273E+03   -.330E+02 -.347E+03 -.275E+03   0.192E+01 -.815E+01 0.146E+01
   -.186E+02 -.300E+03 -.266E+03   0.200E+02 0.292E+03 0.267E+03   -.148E+01 0.821E+01 -.143E+01
   0.200E+03 0.120E+03 -.309E+03   -.203E+03 -.119E+03 0.302E+03   0.257E+01 -.838E+00 0.720E+01
   -.152E+02 -.498E+03 0.106E+02   0.202E+02 0.499E+03 -.689E+01   -.500E+01 -.857E+00 -.371E+01
   0.343E+03 0.180E+03 -.171E+03   -.347E+03 -.177E+03 0.163E+03   0.431E+01 -.326E+01 0.830E+01
   -.222E+02 -.102E+03 -.756E+02   0.226E+02 0.102E+03 0.759E+02   -.424E+00 -.378E+00 -.271E+00
   -.125E+02 -.117E+03 -.135E+03   0.128E+02 0.115E+03 0.140E+03   -.349E+00 0.158E+01 -.465E+01
   0.121E+03 0.333E+02 -.122E+03   -.124E+03 -.337E+02 0.119E+03   0.352E+01 0.443E+00 0.249E+01
   0.170E+03 0.715E+02 -.343E+02   -.172E+03 -.698E+02 0.304E+02   0.269E+01 -.180E+01 0.405E+01
   0.111E+03 -.949E+01 -.536E+02   -.110E+03 0.113E+02 0.508E+02   -.177E+01 -.193E+01 0.293E+01
   0.414E+02 -.195E+03 -.477E+02   -.408E+02 0.194E+03 0.517E+02   -.651E+00 0.831E+00 -.419E+01
   -.936E+02 0.698E+02 -.736E+02   0.931E+02 -.694E+02 0.733E+02   0.504E+00 -.419E+00 0.308E+00
   0.261E+02 0.135E+03 0.102E+03   -.271E+02 -.134E+03 -.106E+03   0.104E+01 -.856E+00 0.431E+01
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 -----------------------------------------------------------------------------------------------
   0.307E+01 0.291E+01 -.855E+00   0.483E-12 0.108E-11 0.554E-12   -.318E+01 -.293E+01 0.590E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.44141      4.37911      8.39396         0.015727      0.004760     -0.004513
      1.55428      5.24480     11.35163         0.002495     -0.002653     -0.010994
      8.43422      1.27299      6.43177        -0.002137     -0.012215     -0.002190
     -1.50061     10.68257      8.27092         0.017645     -0.009076      0.004865
      5.37463      6.71154      3.32370        -0.008658     -0.031422     -0.000955
     -2.99876      8.01143      8.15970        -0.011178     -0.014213      0.003375
      3.75399      4.06665      3.39541         0.001691     -0.004847      0.009470
      3.17414      7.87824     11.30135         0.001587      0.030360     -0.031686
      9.89497      3.97989      6.58577        -0.007338     -0.024852     -0.021650
     -3.64730     11.87033     13.16182        -0.012716      0.009534      0.000801
     -1.50828      2.76482     13.07072         0.001144     -0.004285     -0.002520
      5.37687      9.18257     13.19418        -0.008489     -0.005188      0.001868
      8.44305      9.18952      1.65508        -0.002013     -0.006296     -0.000938
      1.56817      2.76693      1.48092         0.049587      0.009550      0.005879
     10.58179      0.07548      1.54820         0.008001     -0.008388     -0.006124
     -1.49799      5.28730      8.21119         0.007623      0.012608      0.017759
      3.13238      7.86090      8.26269        -0.004291     -0.000301      0.006080
      9.94878      3.93130      3.37818        -0.006910      0.015512      0.001144
      5.28553      1.31369      3.43617        -0.022007     -0.012544      0.004558
      1.65150     10.63451     11.27529         0.004459     -0.003170     -0.007363
     -3.03275      8.04045     11.30664        -0.007179     -0.000437     -0.013709
      8.40108      6.69953      6.51880         0.009729      0.025736     -0.011359
      3.79508      4.09759      6.43821        -0.010094      0.005194      0.007197
     -1.50083      2.68542      1.62018        -0.001069     -0.001700     -0.000691
     -1.42996     10.73608     11.39983        -0.001797     -0.000887     -0.003507
     -1.46753      5.30230     11.41142        -0.003992      0.003043     -0.002596
      5.36160      1.30164      6.50276         0.006297     -0.000416      0.007271
      5.38681      9.16225      1.67222        -0.001285      0.003946      0.000267
      5.36374      6.82199      6.43531         0.000119      0.003057     -0.001095
     -3.69394     11.80658      1.57411         0.000845      0.003631      0.001617
      1.53995      5.16637      8.23151        -0.000360     -0.000191      0.002314
      1.56497     10.65605      8.20155        -0.005174      0.000439     -0.005681
      8.37551      1.19973      3.31361         0.001006     -0.000470      0.003139
      8.44094      9.24979     13.10859         0.002341     -0.001440      0.000347
      8.40577      6.62015      3.27209        -0.000062     -0.002787     -0.002550
     10.64485      0.14099     13.12984         0.001222     -0.000518      0.001579
      1.55040      2.78990     13.01681         0.002261     -0.004083     -0.002769
     11.72080      1.31765      1.95701         0.000975      0.003024      0.011642
     -1.88539      9.32898     11.71277         0.002099      0.003763      0.004788
      0.02835      5.49253     11.87589        -0.009942     -0.000481      0.000850
     -1.79238      6.96238      8.00695         0.012779      0.006070      0.010022
      1.93296      6.61389      7.97515        -0.007801     -0.005348     -0.002929
      6.86776      1.52346      6.83236         0.029959      0.010095      0.012668
      4.91390     10.88182     13.16620         0.016055     -0.002661      0.011127
      6.79083      9.49170      2.16342        -0.009656     -0.007117      0.003407
     -4.79217     10.62420     12.78276         0.000570     -0.004166     -0.004171
      8.84637      2.60278      3.00580         0.006024      0.003093     -0.014665
      4.98303      5.37070      6.67776         0.016628      0.005076      0.010680
      4.93554      2.96874      3.40127         0.001195      0.019400      0.020418
      1.99151      8.97520     11.29167         0.003325     -0.014664     -0.008573
      0.06615     10.43641      7.83857        -0.015619      0.001406      0.002570
      8.63979      4.99665      6.87871         0.002353     -0.028195      0.031733
      0.13850      2.44627     12.56066        -0.008779      0.001110     -0.002536
      2.04653      1.07492      1.53135        -0.011344      0.002840     -0.020736
      6.90685      6.47479      2.81250        -0.024157      0.016282      0.002099
     11.35757      3.76117      2.38861         0.016621     -0.003249     -0.011662
     -2.29792     11.78168     12.06831        -0.000297      0.002097     -0.000462
     -2.06220      4.18255     12.24739         0.005216      0.004161      0.006343
     11.13091      4.24825      7.53124        -0.005413     -0.007844     -0.027290
      4.34163      7.78363      7.00580        -0.004915     -0.003992     -0.001272
      4.84445      0.26955      7.53194        -0.010108      0.005632      0.012220
      4.30043      8.18391     12.37734         0.006782      0.013957      0.013106
      4.79775      8.03595      2.57109        -0.014434      0.023486     -0.004039
      4.26538      0.31521      2.47234        -0.012270      0.020979      0.006233
     -4.20613      7.72972      7.16014         0.005798     -0.004166     -0.004614
      2.11723      3.89816     12.08365         0.005969     -0.006966     -0.006091
      2.62790      3.77569      2.31448        -0.009215     -0.034225     -0.006626
      2.68871     11.61981     12.23275         0.014962     -0.013584      0.002624
      9.00460      7.79940      2.52645        -0.009615      0.024226      0.005242
      2.09856     11.70442      7.19375        -0.001632      0.018820     -0.011067
      2.55849      4.19678      7.66373         0.009916      0.004501     -0.004903
     -4.38448      8.17626     12.38267         0.002465     -0.002285      0.000045
      9.22358      0.14808      2.63138        -0.012482     -0.006390      0.007409
     -0.06283      2.81889      2.08402        -0.002108     -0.001391      0.002612
      0.01129     10.95609     11.78777        -0.001988      0.000377      0.002463
     -2.17936      6.58805     11.74020         0.011441     -0.006886     -0.005935
      0.15505      4.88630      7.70810        -0.015544      0.000584     -0.007922
      2.30344      9.38195      7.94740         0.003948      0.004646      0.005442
      4.62321      2.57772      6.73772        -0.002455     -0.003249      0.010515
      7.01428      9.10475     12.61069         0.011240     -0.004384     -0.000022
      4.47232     10.34496      1.87038        -0.007280      0.000538     -0.007014
      2.46484      1.60375     12.83694         0.004302     -0.002079      0.013417
      9.10396      5.35726      2.83466         0.004124     -0.036811     -0.042778
      6.74593      7.12008      6.96299         0.001906      0.005371     -0.005837
      6.93005      0.99856      2.93728        -0.003191     -0.005178     -0.001297
     -2.38957      9.50823      7.74497         0.001895      0.014054     -0.007342
      2.47980      6.45079     11.73941        -0.003561     -0.023402      0.010638
      4.46146      5.49043      2.96180         0.006535      0.021733     -0.003746
     11.24651      1.45836     12.65683         0.000777     -0.001955     -0.009404
     -4.31023     10.49821      2.05530         0.004663      0.009400      0.009370
      9.33618      2.45512      6.92128         0.029575      0.031390     -0.005870
     -1.60766      2.95668      0.12164        -0.003187     -0.012819     -0.000664
     -1.56389     10.98763      9.85592         0.003185     -0.006761     -0.000417
     -1.46793      4.94172      9.95190         0.001817     -0.008173     -0.026226
      3.78024      7.72321      9.82021        -0.003899     -0.005476      0.023680
      5.22281      0.72199      5.11590         0.002708     -0.001912      0.038292
      5.39289      8.65584      0.24928        -0.002684     -0.018581      0.003540
     -3.13637     11.63598      0.15379         0.012203     -0.012104      0.001047
     10.27735      4.00189      5.03499        -0.035847      0.029048      0.028555
      5.38475      7.09978      4.89527        -0.005634     -0.006097      0.005703
     -3.48641      8.14656      9.68161         0.001336      0.008467     -0.004824
      1.53562      4.89716      9.77258         0.003488      0.008687      0.013835
      3.14807      4.22390      4.87463        -0.002308      0.001734     -0.009618
     10.08698      0.30449     14.55253         0.000618      0.009260      0.001466
      8.51337      8.98388     14.61166         0.002248      0.002894      0.006265
      8.52548      0.93657      4.85258        -0.010393      0.001784      0.001194
      1.69273     11.21786      9.59305        -0.002236      0.001248     -0.010041
      1.56062      3.31976     14.43421        -0.004191      0.018785     -0.015597
      8.42874      6.85187      4.75893        -0.010545     -0.032421     -0.003706
 -----------------------------------------------------------------------------------
    total drift:                               -0.104687     -0.019455     -0.265674


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1009.01863207 eV

  energy  without entropy=    -1009.01863207  energy(sigma->0) =    -1009.01863207
 
 d Force = 0.3172615E-04[-0.778E-05, 0.712E-04]  d Energy = 0.6754407E-04-0.358E-04
 d Force = 0.2693027E+00[ 0.269E+00, 0.269E+00]  d Ewald  = 0.2910660E+00-0.218E-01


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


    POTLOK:  cpu time      2.3736: real time      2.3797


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


 stress matrix after NEB project (eV)
      0.04204     -0.09800     -0.03786
     -0.10088      0.10437     -0.05076
     -0.03739     -0.04777     -0.02779
  FORCES: max atom, RMS     0.056587    0.020164
  FORCE total and by dimension    0.210515    0.049587
  Stress total and by dimension    0.202248    0.104370


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


    WAVPRE:  cpu time      0.0192: real time      0.0194
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      45262.93 KBytes
  max/ min on nodes  :       1545.88        987.06

    ORTHCH:  cpu time      0.1640: real time      0.1644
    POTLOK:  cpu time      2.3094: real time      2.3152
    EDDIAG:  cpu time      0.5336: real time      0.5351
    CHARGE:  cpu time      0.1517: real time      0.1522
     LOOP+:  cpu time     89.0485: real time     89.2943


--------------------------------------- Ionic step        8  -------------------------------------------




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


    POTLOK:  cpu time      0.4467: real time      0.4479
    SETDIJ:  cpu time      1.8698: real time      1.8744
    TRIAL :  cpu time      1.8800: real time      1.8854
    CORREC:  cpu time      3.2792: real time      3.2879
    CHARGE:  cpu time      0.1527: real time      0.1531
    --------------------------------------------
      LOOP:  cpu time      7.6353: real time      7.6556

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3874228E-02  (-0.4351823E-03)
 number of electron     770.9999956 magnetization      -1.0000000
 augmentation part      164.3583779 magnetization      -0.0455014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.06259384
  Ewald energy   TEWEN  =     -3501.26436485
  -Hartree energ DENC   =    -65942.17668971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.49268166
  PAW double counting   =     84555.05192790   -91989.26371021
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.19402973
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01474949 eV

  energy without entropy =    -1009.01474949  energy(sigma->0) =    -1009.01474949


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




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


    POTLOK:  cpu time      0.4487: real time      0.4499
    SETDIJ:  cpu time      1.8703: real time      1.8750
    TRIAL :  cpu time      1.8883: real time      1.8972
    CORREC:  cpu time      3.3236: real time      3.3325
    CHARGE:  cpu time      0.1545: real time      0.1549
    --------------------------------------------
      LOOP:  cpu time      7.6869: real time      7.7109

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4433569E-03  (-0.1323171E-02)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3583328 magnetization      -0.0456320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.06259384
  Ewald energy   TEWEN  =     -3501.26436485
  -Hartree energ DENC   =    -65942.17669716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.49203454
  PAW double counting   =     84555.03515129   -91989.24500852
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.19574359
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01519285 eV

  energy without entropy =    -1009.01519285  energy(sigma->0) =    -1009.01519285


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




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


    POTLOK:  cpu time      0.4605: real time      0.4631
    SETDIJ:  cpu time      1.8686: real time      1.8732
    TRIAL :  cpu time      1.8476: real time      1.8529
    CORREC:  cpu time      3.2372: real time      3.2481
    CHARGE:  cpu time      0.1644: real time      0.1648
    --------------------------------------------
      LOOP:  cpu time      7.5791: real time      7.6035

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1331419E-02  (-0.3417930E-03)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3582541 magnetization      -0.0455781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.06259384
  Ewald energy   TEWEN  =     -3501.26436485
  -Hartree energ DENC   =    -65942.26190138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48869282
  PAW double counting   =     84554.97411381   -91989.16522835
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.12727175
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01652427 eV

  energy without entropy =    -1009.01652427  energy(sigma->0) =    -1009.01652427


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




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


    POTLOK:  cpu time      0.4796: real time      0.4809
    SETDIJ:  cpu time      1.9184: real time      1.9232
    TRIAL :  cpu time      1.8674: real time      1.8729
    CORREC:  cpu time      3.2236: real time      3.2322
    CHARGE:  cpu time      0.1530: real time      0.1535
    --------------------------------------------
      LOOP:  cpu time      7.6432: real time      7.6640

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3331400E-03  (-0.8104634E-03)
 number of electron     770.9999956 magnetization      -1.0000000
 augmentation part      164.3579351 magnetization      -0.0453139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.06259384
  Ewald energy   TEWEN  =     -3501.26436485
  -Hartree energ DENC   =    -65942.29797443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48854763
  PAW double counting   =     84554.93781221   -91989.12360927
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.09670413
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01685741 eV

  energy without entropy =    -1009.01685741  energy(sigma->0) =    -1009.01685741


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




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4469: real time      0.4482
    SETDIJ:  cpu time      1.8685: real time      1.8733
    TRIAL :  cpu time      1.9715: real time      1.9772
    CORREC:  cpu time      3.2657: real time      3.2740
    CHARGE:  cpu time      0.1522: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      7.7058: real time      7.7265

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8124234E-03  (-0.4315537E-03)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3577164 magnetization      -0.0453374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.06259384
  Ewald energy   TEWEN  =     -3501.26436485
  -Hartree energ DENC   =    -65942.39867672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48922697
  PAW double counting   =     84554.80934681   -91988.99179757
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.00083991
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01766983 eV

  energy without entropy =    -1009.01766983  energy(sigma->0) =    -1009.01766983


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4601: real time      0.4614
    SETDIJ:  cpu time      1.8681: real time      1.8728
    TRIAL :  cpu time      1.8616: real time      1.8666
    CORREC:  cpu time      3.6527: real time      3.6624
    CHARGE:  cpu time      0.1758: real time      0.1763
    --------------------------------------------
      LOOP:  cpu time      8.0190: real time      8.0405

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4512474E-03  (-0.1364265E-03)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3576972 magnetization      -0.0454524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.06259384
  Ewald energy   TEWEN  =     -3501.26436485
  -Hartree energ DENC   =    -65942.44227593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48806515
  PAW double counting   =     84554.78887814   -91988.97454100
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.95331804
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01812108 eV

  energy without entropy =    -1009.01812108  energy(sigma->0) =    -1009.01812108


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4585: real time      0.4597
    SETDIJ:  cpu time      1.8767: real time      1.8814
    TRIAL :  cpu time      1.8554: real time      1.8606
    CORREC:  cpu time      3.2628: real time      3.2780
    CHARGE:  cpu time      0.1568: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time      7.6112: real time      7.6382

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1369306E-03  (-0.7267953E-04)
 number of electron     770.9999956 magnetization      -1.0000000
 augmentation part      164.3578201 magnetization      -0.0455874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.06259384
  Ewald energy   TEWEN  =     -3501.26436485
  -Hartree energ DENC   =    -65942.45937468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48739772
  PAW double counting   =     84554.79761266   -91988.98773177
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.93123252
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01825801 eV

  energy without entropy =    -1009.01825801  energy(sigma->0) =    -1009.01825801


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




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


    POTLOK:  cpu time      0.4588: real time      0.4600
    SETDIJ:  cpu time      1.8663: real time      1.8709
    TRIAL :  cpu time      1.8633: real time      1.8690
    CORREC:  cpu time      3.2612: real time      3.2699
    CHARGE:  cpu time      0.1841: real time      0.1845
    --------------------------------------------
      LOOP:  cpu time      7.6347: real time      7.6558

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7274383E-04  (-0.9279997E-04)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3580368 magnetization      -0.0456607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.06259384
  Ewald energy   TEWEN  =     -3501.26436485
  -Hartree energ DENC   =    -65942.46431705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48740525
  PAW double counting   =     84554.77311552   -91988.96712869
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.92247638
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01833075 eV

  energy without entropy =    -1009.01833075  energy(sigma->0) =    -1009.01833075


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4462: real time      0.4474
    SETDIJ:  cpu time      1.9047: real time      1.9094
    TRIAL :  cpu time      2.1330: real time      2.1389
    CORREC:  cpu time      3.2764: real time      3.2851
    CHARGE:  cpu time      0.1601: real time      0.1605
    --------------------------------------------
      LOOP:  cpu time      7.9212: real time      7.9427

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9480774E-04  (-0.4745701E-04)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3580839 magnetization      -0.0455520

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.06259384
  Ewald energy   TEWEN  =     -3501.26436485
  -Hartree energ DENC   =    -65942.45890172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48797215
  PAW double counting   =     84554.72339753   -91988.92156222
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.92440189
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01842556 eV

  energy without entropy =    -1009.01842556  energy(sigma->0) =    -1009.01842556


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.5340: real time      0.5355
    SETDIJ:  cpu time      1.9057: real time      1.9104
    TRIAL :  cpu time      1.9010: real time      1.9064
    CORREC:  cpu time      3.3875: real time      3.3965
    CHARGE:  cpu time      0.1522: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      7.8814: real time      7.9028

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4730951E-04  (-0.4588520E-04)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3580328 magnetization      -0.0453905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.06259384
  Ewald energy   TEWEN  =     -3501.26436485
  -Hartree energ DENC   =    -65942.45338735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48835989
  PAW double counting   =     84554.71602939   -91988.91399950
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.93054590
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01847287 eV

  energy without entropy =    -1009.01847287  energy(sigma->0) =    -1009.01847287


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




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4471: real time      0.4483
    SETDIJ:  cpu time      1.8601: real time      1.8646
    TRIAL :  cpu time      1.8704: real time      1.8759
    CORREC:  cpu time      3.3222: real time      3.3310
    CHARGE:  cpu time      0.1705: real time      0.1710
    --------------------------------------------
      LOOP:  cpu time      7.6715: real time      7.6922

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4778456E-04  (-0.2094795E-04)
 number of electron     770.9999956 magnetization      -1.0000000
 augmentation part      164.3579901 magnetization      -0.0454013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.06259384
  Ewald energy   TEWEN  =     -3501.26436485
  -Hartree energ DENC   =    -65942.44413180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48868867
  PAW double counting   =     84554.72501507   -91988.91897178
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.94419141
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01852065 eV

  energy without entropy =    -1009.01852065  energy(sigma->0) =    -1009.01852065


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




--------------------------------------- Iteration      8(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4662: real time      0.4674
    SETDIJ:  cpu time      1.8883: real time      1.8929
    TRIAL :  cpu time      1.8823: real time      1.8877
    CORREC:  cpu time      3.2785: real time      3.2872
    CHARGE:  cpu time      0.1690: real time      0.1694
    --------------------------------------------
      LOOP:  cpu time      7.6852: real time      7.7060

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1927406E-04  (-0.1440007E-04)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3579572 magnetization      -0.0454827

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.06259384
  Ewald energy   TEWEN  =     -3501.26436485
  -Hartree energ DENC   =    -65942.43863102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48881415
  PAW double counting   =     84554.72451801   -91988.91678892
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.95152274
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01853993 eV

  energy without entropy =    -1009.01853993  energy(sigma->0) =    -1009.01853993


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




--------------------------------------- Iteration      8(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4599: real time      0.4611
    SETDIJ:  cpu time      1.8670: real time      1.8716
    TRIAL :  cpu time      1.9241: real time      1.9296
    CORREC:  cpu time      3.2915: real time      3.3002
    CHARGE:  cpu time      0.1674: real time      0.1679
    --------------------------------------------
      LOOP:  cpu time      7.7113: real time      7.7317

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1423268E-04  (-0.2132543E-04)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3579322 magnetization      -0.0456427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.06259384
  Ewald energy   TEWEN  =     -3501.26436485
  -Hartree energ DENC   =    -65942.43205764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48889531
  PAW double counting   =     84554.71530725   -91988.90717750
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.95859216
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01855416 eV

  energy without entropy =    -1009.01855416  energy(sigma->0) =    -1009.01855416


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




--------------------------------------- Iteration      8(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4712: real time      0.4724
    SETDIJ:  cpu time      1.8698: real time      1.8744
    TRIAL :  cpu time      1.9515: real time      1.9570
    CORREC:  cpu time      3.2744: real time      3.2830
    CHARGE:  cpu time      0.1520: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.7203: real time      7.7405

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2170666E-04  (-0.2525643E-04)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3579383 magnetization      -0.0457811

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.06259384
  Ewald energy   TEWEN  =     -3501.26436485
  -Hartree energ DENC   =    -65942.41675525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48892988
  PAW double counting   =     84554.69173232   -91988.88499549
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.97255792
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01857587 eV

  energy without entropy =    -1009.01857587  energy(sigma->0) =    -1009.01857587


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




--------------------------------------- Iteration      8(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4486: real time      0.4499
    SETDIJ:  cpu time      1.9020: real time      1.9067
    TRIAL :  cpu time      1.9719: real time      1.9775
    CORREC:  cpu time      3.3518: real time      3.3608
    CHARGE:  cpu time      0.1680: real time      0.1684
    --------------------------------------------
      LOOP:  cpu time      7.8432: real time      7.8647

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4325571E-05  (-0.1942713E-04)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3579556 magnetization      -0.0456669

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.06259384
  Ewald energy   TEWEN  =     -3501.26436485
  -Hartree energ DENC   =    -65942.38443906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48891918
  PAW double counting   =     84554.66275998   -91988.86091898
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.99997190
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01858019 eV

  energy without entropy =    -1009.01858019  energy(sigma->0) =    -1009.01858019


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




--------------------------------------- Iteration      8(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4469: real time      0.4481
    SETDIJ:  cpu time      1.8754: real time      1.8802
    TRIAL :  cpu time      1.8842: real time      1.8896
    CORREC:  cpu time      3.2381: real time      3.2465
    CHARGE:  cpu time      0.1536: real time      0.1540
    --------------------------------------------
      LOOP:  cpu time      7.5996: real time      7.6197

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1811831E-04  (-0.1004683E-04)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3579773 magnetization      -0.0455353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.06259384
  Ewald energy   TEWEN  =     -3501.26436485
  -Hartree energ DENC   =    -65942.38482928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48888171
  PAW double counting   =     84554.66868035   -91988.86663298
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.99976870
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01859831 eV

  energy without entropy =    -1009.01859831  energy(sigma->0) =    -1009.01859831


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




--------------------------------------- Iteration      8(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4522: real time      0.4534
    SETDIJ:  cpu time      1.9041: real time      1.9088
    TRIAL :  cpu time      1.9762: real time      1.9817
    CORREC:  cpu time      3.2523: real time      3.2610
    EDDIAG:  cpu time      0.5001: real time      0.5015
    CHARGE:  cpu time      0.1504: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time      8.2364: real time      8.2587

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9553420E-05  (-0.7496916E-05)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3580022 magnetization      -0.0454197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.06259384
  Ewald energy   TEWEN  =     -3501.26436485
  -Hartree energ DENC   =    -65942.38519775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48881122
  PAW double counting   =     84554.67270020   -91988.87022895
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.99976318
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01860786 eV

  energy without entropy =    -1009.01860786  energy(sigma->0) =    -1009.01860786


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


  average scaling for gradient   0.2804


 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 -85.7417       2 -53.8088       3 -54.3158       4 -54.2202       5 -53.8603
       6 -51.8345       7 -51.9707       8 -51.9426       9 -52.2119      10-105.9924
      11-105.8879      12-105.3784      13-105.9144      14-105.4162      15-106.0232
      16-104.8966      17-105.6388      18-105.5155      19-105.6948      20-105.6470
      21-105.3555      22-105.2375      23-105.6632      24 -84.9560      25 -85.4713
      26 -85.1989      27 -86.0773      28 -85.4233      29 -85.3130      30 -85.0315
      31 -85.2300      32 -86.0689      33 -85.5819      34 -84.8820      35 -85.3300
      36 -85.0019      37 -85.4136      38-125.3549      39-125.4725      40-126.2031
      41-123.6070      42-125.3951      43-126.8861      44-125.2149      45-125.5779
      46-125.2878      47-125.6315      48-125.4717      49-124.0024      50-123.9548
      51-126.8456      52-124.5817      53-125.5585      54-125.2564      55-126.3173
      56-125.1609      57-125.5467      58-125.3424      59-123.7538      60-125.4140
      61-126.7570      62-123.8164      63-126.2734      64-125.3440      65-123.6663
      66-126.2360      67-123.8332      68-125.3096      69-125.4442      70-126.7896
      71-125.3492      72-125.0385      73-125.6482      74-125.1030      75-125.4825
      76-125.3125      77-125.0789      78-125.9416      79-125.9404      80-125.0339
      81-125.6658      82-125.6414      83-125.3779      84-125.2231      85-125.5944
      86-125.1539      87-125.0393      88-125.0958      89-125.2432      90-125.2888
      91-125.3979      92-125.3413      93-126.5826      94-125.1776      95-123.8190
      96-125.9251      97-125.4314      98-125.3228      99-124.0146     100-126.3278
     101-123.7231     102-126.2647     103-123.8236     104-125.3184     105-125.3008
     106-126.6764     107-125.9150     108-125.4445     109-125.3861
 
 
 
 E-fermi :   1.7160     XC(G=0):  -6.5022     alpha+bet : -5.9106

 Fermi energy:         1.7160121328

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2657      1.00000
      2    -140.1659      1.00000
      3    -139.8054      1.00000
      4    -139.7529      1.00000
      5    -138.1513      1.00000
      6    -137.9058      1.00000
      7    -137.8765      1.00000
      8    -137.7693      1.00000
      9    -112.9973      1.00000
     10    -106.8471      1.00000
     11    -106.8170      1.00000
     12    -106.7383      1.00000
     13    -106.7116      1.00000
     14    -106.5168      1.00000
     15    -106.4873      1.00000
     16    -106.4708      1.00000
     17    -106.4632      1.00000
     18    -106.3408      1.00000
     19    -106.2383      1.00000
     20    -106.2020      1.00000
     21    -106.1785      1.00000
     22    -106.0611      1.00000
     23    -105.7216      1.00000
     24     -94.5154      1.00000
     25     -94.4936      1.00000
     26     -94.4390      1.00000
     27     -94.4184      1.00000
     28     -94.3995      1.00000
     29     -94.3355      1.00000
     30     -94.0473      1.00000
     31     -94.0348      1.00000
     32     -93.9958      1.00000
     33     -93.9853      1.00000
     34     -93.9851      1.00000
     35     -93.9332      1.00000
     36     -92.4043      1.00000
     37     -92.3609      1.00000
     38     -92.3306      1.00000
     39     -92.1545      1.00000
     40     -92.1234      1.00000
     41     -92.1118      1.00000
     42     -92.0964      1.00000
     43     -92.0828      1.00000
     44     -92.0716      1.00000
     45     -92.0278      1.00000
     46     -91.9664      1.00000
     47     -91.9610      1.00000
     48     -68.9339      1.00000
     49     -68.8851      1.00000
     50     -68.8655      1.00000
     51     -66.5872      1.00000
     52     -66.5758      1.00000
     53     -66.5656      1.00000
     54     -66.5564      1.00000
     55     -66.5446      1.00000
     56     -66.5367      1.00000
     57     -66.4801      1.00000
     58     -66.4695      1.00000
     59     -66.4525      1.00000
     60     -66.4520      1.00000
     61     -66.4452      1.00000
     62     -66.4241      1.00000
     63     -66.2729      1.00000
     64     -66.2490      1.00000
     65     -66.2380      1.00000
     66     -66.2292      1.00000
     67     -66.2278      1.00000
     68     -66.2163      1.00000
     69     -66.2160      1.00000
     70     -66.2037      1.00000
     71     -66.2014      1.00000
     72     -66.1803      1.00000
     73     -66.1688      1.00000
     74     -66.1544      1.00000
     75     -66.0955      1.00000
     76     -66.0752      1.00000
     77     -66.0355      1.00000
     78     -65.9929      1.00000
     79     -65.9769      1.00000
     80     -65.9604      1.00000
     81     -65.9390      1.00000
     82     -65.9341      1.00000
     83     -65.9330      1.00000
     84     -65.9129      1.00000
     85     -65.8925      1.00000
     86     -65.8749      1.00000
     87     -65.8263      1.00000
     88     -65.7920      1.00000
     89     -65.7510      1.00000
     90     -65.4886      1.00000
     91     -65.4491      1.00000
     92     -65.4100      1.00000
     93     -25.6703      1.00000
     94     -25.3478      1.00000
     95     -25.0016      1.00000
     96     -24.9784      1.00000
     97     -24.9273      1.00000
     98     -24.8553      1.00000
     99     -24.7061      1.00000
    100     -24.6360      1.00000
    101     -24.5971      1.00000
    102     -24.4951      1.00000
    103     -24.3090      1.00000
    104     -24.2912      1.00000
    105     -24.2183      1.00000
    106     -24.1626      1.00000
    107     -23.9328      1.00000
    108     -23.3469      1.00000
    109     -23.3146      1.00000
    110     -23.1759      1.00000
    111     -23.1102      1.00000
    112     -22.9296      1.00000
    113     -22.9150      1.00000
    114     -22.8247      1.00000
    115     -22.6538      1.00000
    116     -22.6499      1.00000
    117     -22.6001      1.00000
    118     -22.5466      1.00000
    119     -22.5318      1.00000
    120     -22.4439      1.00000
    121     -22.3914      1.00000
    122     -22.3382      1.00000
    123     -22.3116      1.00000
    124     -22.2778      1.00000
    125     -22.2666      1.00000
    126     -22.2258      1.00000
    127     -22.1794      1.00000
    128     -22.1695      1.00000
    129     -22.1322      1.00000
    130     -22.1025      1.00000
    131     -22.0984      1.00000
    132     -22.0287      1.00000
    133     -22.0261      1.00000
    134     -22.0014      1.00000
    135     -21.9791      1.00000
    136     -21.9529      1.00000
    137     -21.9350      1.00000
    138     -21.9156      1.00000
    139     -21.9078      1.00000
    140     -21.8961      1.00000
    141     -21.8904      1.00000
    142     -21.8690      1.00000
    143     -21.8520      1.00000
    144     -21.8230      1.00000
    145     -21.7957      1.00000
    146     -21.7704      1.00000
    147     -21.7579      1.00000
    148     -21.7535      1.00000
    149     -21.7356      1.00000
    150     -21.7126      1.00000
    151     -21.6734      1.00000
    152     -21.6344      1.00000
    153     -21.0373      1.00000
    154     -20.7727      1.00000
    155     -20.7438      1.00000
    156     -20.5744      1.00000
    157     -20.3376      1.00000
    158     -20.0657      1.00000
    159     -20.0564      1.00000
    160     -20.0335      1.00000
    161     -20.0165      1.00000
    162     -20.0019      1.00000
    163     -19.8592      1.00000
    164     -19.7307      1.00000
    165     -14.1150      1.00000
    166     -13.3034      1.00000
    167     -13.2614      1.00000
    168     -13.1746      1.00000
    169     -13.0251      1.00000
    170     -12.5989      1.00000
    171     -12.1870      1.00000
    172     -12.1768      1.00000
    173     -12.0942      1.00000
    174     -12.0450      1.00000
    175     -11.8324      1.00000
    176     -11.7786      1.00000
    177     -11.7565      1.00000
    178     -11.5201      1.00000
    179     -11.3884      1.00000
    180     -10.8238      1.00000
    181     -10.8167      1.00000
    182     -10.7617      1.00000
    183     -10.7090      1.00000
    184     -10.4515      1.00000
    185     -10.2986      1.00000
    186     -10.2480      1.00000
    187     -10.1810      1.00000
    188     -10.1593      1.00000
    189     -10.0997      1.00000
    190     -10.0193      1.00000
    191      -9.9278      1.00000
    192      -9.8917      1.00000
    193      -9.8098      1.00000
    194      -9.7710      1.00000
    195      -9.6869      1.00000
    196      -9.6537      1.00000
    197      -9.5439      1.00000
    198      -9.5015      1.00000
    199      -9.4127      1.00000
    200      -9.3649      1.00000
    201      -9.3257      1.00000
    202      -9.2749      1.00000
    203      -9.1320      1.00000
    204      -9.1219      1.00000
    205      -9.0744      1.00000
    206      -9.0535      1.00000
    207      -8.9794      1.00000
    208      -8.9260      1.00000
    209      -8.8963      1.00000
    210      -8.8777      1.00000
    211      -8.8596      1.00000
    212      -8.8083      1.00000
    213      -8.7888      1.00000
    214      -8.7720      1.00000
    215      -8.7269      1.00000
    216      -8.6556      1.00000
    217      -8.6117      1.00000
    218      -8.5777      1.00000
    219      -8.5177      1.00000
    220      -8.4835      1.00000
    221      -8.4235      1.00000
    222      -8.3987      1.00000
    223      -8.2901      1.00000
    224      -8.2196      1.00000
    225      -7.9717      1.00000
    226      -7.7863      1.00000
    227      -7.6326      1.00000
    228      -7.6014      1.00000
    229      -7.4531      1.00000
    230      -7.4274      1.00000
    231      -7.3777      1.00000
    232      -7.2513      1.00000
    233      -7.1703      1.00000
    234      -7.1266      1.00000
    235      -7.0620      1.00000
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    237      -6.9913      1.00000
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    239      -6.8571      1.00000
    240      -6.8269      1.00000
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    263      -6.2092      1.00000
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    267      -5.9661      1.00000
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    290      -5.3104      1.00000
    291      -5.2815      1.00000
    292      -5.2451      1.00000
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    304      -5.0538      1.00000
    305      -5.0295      1.00000
    306      -4.9817      1.00000
    307      -4.9784      1.00000
    308      -4.9624      1.00000
    309      -4.9264      1.00000
    310      -4.8936      1.00000
    311      -4.8652      1.00000
    312      -4.7380      1.00000
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    314      -4.6949      1.00000
    315      -4.6827      1.00000
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    381       0.5073      1.00000
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    459       7.6754      0.00000
    460       7.6883      0.00000
    461       7.7067      0.00000
    462       7.7164      0.00000
    463       7.7343      0.00000
    464       7.7568      0.00000
    465       7.7741      0.00000
    466       7.8054      0.00000
    467       7.8402      0.00000
    468       7.8647      0.00000
    469       7.8964      0.00000
    470       7.9219      0.00000
    471       7.9461      0.00000
    472       7.9737      0.00000
    473       8.0503      0.00000
    474       8.0699      0.00000
    475       8.0885      0.00000
    476       8.1216      0.00000
    477       8.1378      0.00000
    478       8.1463      0.00000
    479       8.2168      0.00000
    480       8.2305      0.00000
    481       8.2498      0.00000
    482       8.2913      0.00000
    483       8.3228      0.00000
    484       8.3573      0.00000
    485       8.3840      0.00000
    486       8.4231      0.00000
    487       8.4937      0.00000
    488       8.5188      0.00000
    489       8.5307      0.00000
    490       8.5627      0.00000
    491       8.6504      0.00000
    492       8.6755      0.00000
    493       8.7038      0.00000
    494       8.7267      0.00000
    495       8.7753      0.00000
    496       8.8381      0.00000
    497       8.8664      0.00000
    498       8.8908      0.00000
    499       8.9340      0.00000
    500       8.9698      0.00000
    501       8.9998      0.00000
    502       9.0421      0.00000
    503       9.0865      0.00000
    504       9.1007      0.00000
    505       9.1278      0.00000
    506       9.2209      0.00000
    507       9.2528      0.00000
    508       9.2690      0.00000
    509       9.3335      0.00000
    510       9.3469      0.00000
    511       9.4037      0.00000
    512       9.4552      0.00000
    513       9.5245      0.00000
    514       9.5790      0.00000
    515       9.6113      0.00000
    516       9.6792      0.00000
    517       9.7826      0.00000
    518       9.8151      0.00000
    519       9.8949      0.00000
    520      10.0365      0.00000
 Fermi energy:         1.7160121328

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2656      1.00000
      2    -140.1659      1.00000
      3    -139.8050      1.00000
      4    -139.7539      1.00000
      5    -138.1515      1.00000
      6    -137.9056      1.00000
      7    -137.8770      1.00000
      8    -137.7693      1.00000
      9    -113.1213      1.00000
     10    -106.8471      1.00000
     11    -106.8170      1.00000
     12    -106.7383      1.00000
     13    -106.7116      1.00000
     14    -106.5169      1.00000
     15    -106.4873      1.00000
     16    -106.4708      1.00000
     17    -106.4632      1.00000
     18    -106.3408      1.00000
     19    -106.2383      1.00000
     20    -106.2020      1.00000
     21    -106.1786      1.00000
     22    -106.0615      1.00000
     23    -105.7216      1.00000
     24     -94.5154      1.00000
     25     -94.4937      1.00000
     26     -94.4391      1.00000
     27     -94.4184      1.00000
     28     -94.3995      1.00000
     29     -94.3355      1.00000
     30     -94.0474      1.00000
     31     -94.0350      1.00000
     32     -93.9956      1.00000
     33     -93.9851      1.00000
     34     -93.9851      1.00000
     35     -93.9329      1.00000
     36     -92.4050      1.00000
     37     -92.3610      1.00000
     38     -92.3310      1.00000
     39     -92.1545      1.00000
     40     -92.1233      1.00000
     41     -92.1118      1.00000
     42     -92.0965      1.00000
     43     -92.0825      1.00000
     44     -92.0717      1.00000
     45     -92.0278      1.00000
     46     -91.9665      1.00000
     47     -91.9610      1.00000
     48     -69.0882      1.00000
     49     -69.0161      1.00000
     50     -68.9847      1.00000
     51     -66.5872      1.00000
     52     -66.5758      1.00000
     53     -66.5656      1.00000
     54     -66.5564      1.00000
     55     -66.5446      1.00000
     56     -66.5367      1.00000
     57     -66.4801      1.00000
     58     -66.4695      1.00000
     59     -66.4525      1.00000
     60     -66.4520      1.00000
     61     -66.4452      1.00000
     62     -66.4241      1.00000
     63     -66.2729      1.00000
     64     -66.2491      1.00000
     65     -66.2380      1.00000
     66     -66.2292      1.00000
     67     -66.2279      1.00000
     68     -66.2163      1.00000
     69     -66.2160      1.00000
     70     -66.2037      1.00000
     71     -66.2014      1.00000
     72     -66.1803      1.00000
     73     -66.1689      1.00000
     74     -66.1544      1.00000
     75     -66.0955      1.00000
     76     -66.0753      1.00000
     77     -66.0356      1.00000
     78     -65.9929      1.00000
     79     -65.9769      1.00000
     80     -65.9604      1.00000
     81     -65.9390      1.00000
     82     -65.9342      1.00000
     83     -65.9330      1.00000
     84     -65.9129      1.00000
     85     -65.8926      1.00000
     86     -65.8749      1.00000
     87     -65.8268      1.00000
     88     -65.7927      1.00000
     89     -65.7514      1.00000
     90     -65.4886      1.00000
     91     -65.4491      1.00000
     92     -65.4100      1.00000
     93     -25.6719      1.00000
     94     -25.3494      1.00000
     95     -25.0019      1.00000
     96     -24.9788      1.00000
     97     -24.9273      1.00000
     98     -24.8554      1.00000
     99     -24.7072      1.00000
    100     -24.6362      1.00000
    101     -24.5985      1.00000
    102     -24.4952      1.00000
    103     -24.3090      1.00000
    104     -24.2912      1.00000
    105     -24.2183      1.00000
    106     -24.1626      1.00000
    107     -23.9345      1.00000
    108     -23.3486      1.00000
    109     -23.3163      1.00000
    110     -23.1768      1.00000
    111     -23.1102      1.00000
    112     -22.9308      1.00000
    113     -22.9168      1.00000
    114     -22.8249      1.00000
    115     -22.6542      1.00000
    116     -22.6525      1.00000
    117     -22.6007      1.00000
    118     -22.5472      1.00000
    119     -22.5328      1.00000
    120     -22.4440      1.00000
    121     -22.3916      1.00000
    122     -22.3401      1.00000
    123     -22.3149      1.00000
    124     -22.2802      1.00000
    125     -22.2688      1.00000
    126     -22.2258      1.00000
    127     -22.1796      1.00000
    128     -22.1696      1.00000
    129     -22.1323      1.00000
    130     -22.1043      1.00000
    131     -22.1016      1.00000
    132     -22.0288      1.00000
    133     -22.0264      1.00000
    134     -22.0017      1.00000
    135     -21.9795      1.00000
    136     -21.9530      1.00000
    137     -21.9357      1.00000
    138     -21.9164      1.00000
    139     -21.9102      1.00000
    140     -21.8969      1.00000
    141     -21.8905      1.00000
    142     -21.8692      1.00000
    143     -21.8520      1.00000
    144     -21.8230      1.00000
    145     -21.7958      1.00000
    146     -21.7706      1.00000
    147     -21.7579      1.00000
    148     -21.7535      1.00000
    149     -21.7356      1.00000
    150     -21.7126      1.00000
    151     -21.6734      1.00000
    152     -21.6344      1.00000
    153     -21.0888      1.00000
    154     -20.7729      1.00000
    155     -20.7440      1.00000
    156     -20.5758      1.00000
    157     -20.3692      1.00000
    158     -20.0658      1.00000
    159     -20.0605      1.00000
    160     -20.0336      1.00000
    161     -20.0168      1.00000
    162     -20.0023      1.00000
    163     -19.8611      1.00000
    164     -19.7321      1.00000
    165     -14.1165      1.00000
    166     -13.3041      1.00000
    167     -13.2619      1.00000
    168     -13.1751      1.00000
    169     -13.0271      1.00000
    170     -12.5997      1.00000
    171     -12.1878      1.00000
    172     -12.1774      1.00000
    173     -12.0945      1.00000
    174     -12.0456      1.00000
    175     -11.8332      1.00000
    176     -11.7788      1.00000
    177     -11.7568      1.00000
    178     -11.5204      1.00000
    179     -11.3885      1.00000
    180     -10.8255      1.00000
    181     -10.8180      1.00000
    182     -10.7623      1.00000
    183     -10.7097      1.00000
    184     -10.4529      1.00000
    185     -10.2998      1.00000
    186     -10.2497      1.00000
    187     -10.1815      1.00000
    188     -10.1603      1.00000
    189     -10.1010      1.00000
    190     -10.0204      1.00000
    191      -9.9283      1.00000
    192      -9.8928      1.00000
    193      -9.8112      1.00000
    194      -9.7721      1.00000
    195      -9.6882      1.00000
    196      -9.6544      1.00000
    197      -9.5450      1.00000
    198      -9.5019      1.00000
    199      -9.4140      1.00000
    200      -9.3653      1.00000
    201      -9.3276      1.00000
    202      -9.2756      1.00000
    203      -9.1329      1.00000
    204      -9.1223      1.00000
    205      -9.0751      1.00000
    206      -9.0542      1.00000
    207      -8.9797      1.00000
    208      -8.9267      1.00000
    209      -8.8965      1.00000
    210      -8.8779      1.00000
    211      -8.8597      1.00000
    212      -8.8085      1.00000
    213      -8.7902      1.00000
    214      -8.7723      1.00000
    215      -8.7271      1.00000
    216      -8.6568      1.00000
    217      -8.6127      1.00000
    218      -8.5788      1.00000
    219      -8.5181      1.00000
    220      -8.4837      1.00000
    221      -8.4237      1.00000
    222      -8.3989      1.00000
    223      -8.2904      1.00000
    224      -8.2196      1.00000
    225      -7.9739      1.00000
    226      -7.8060      1.00000
    227      -7.6355      1.00000
    228      -7.6027      1.00000
    229      -7.4554      1.00000
    230      -7.4281      1.00000
    231      -7.3788      1.00000
    232      -7.2651      1.00000
    233      -7.1723      1.00000
    234      -7.1270      1.00000
    235      -7.0640      1.00000
    236      -7.0386      1.00000
    237      -6.9918      1.00000
    238      -6.9544      1.00000
    239      -6.8619      1.00000
    240      -6.8280      1.00000
    241      -6.7831      1.00000
    242      -6.7331      1.00000
    243      -6.6786      1.00000
    244      -6.6364      1.00000
    245      -6.6115      1.00000
    246      -6.5794      1.00000
    247      -6.5684      1.00000
    248      -6.5625      1.00000
    249      -6.5378      1.00000
    250      -6.5043      1.00000
    251      -6.4859      1.00000
    252      -6.4724      1.00000
    253      -6.4562      1.00000
    254      -6.4406      1.00000
    255      -6.3871      1.00000
    256      -6.3794      1.00000
    257      -6.3511      1.00000
    258      -6.3119      1.00000
    259      -6.3058      1.00000
    260      -6.2742      1.00000
    261      -6.2625      1.00000
    262      -6.2169      1.00000
    263      -6.2110      1.00000
    264      -6.1311      1.00000
    265      -6.0998      1.00000
    266      -6.0519      1.00000
    267      -5.9681      1.00000
    268      -5.8962      1.00000
    269      -5.8628      1.00000
    270      -5.8483      1.00000
    271      -5.8318      1.00000
    272      -5.8172      1.00000
    273      -5.8098      1.00000
    274      -5.7808      1.00000
    275      -5.7360      1.00000
    276      -5.6899      1.00000
    277      -5.6765      1.00000
    278      -5.5682      1.00000
    279      -5.5585      1.00000
    280      -5.5110      1.00000
    281      -5.4995      1.00000
    282      -5.4729      1.00000
    283      -5.4186      1.00000
    284      -5.4110      1.00000
    285      -5.3907      1.00000
    286      -5.3654      1.00000
    287      -5.3536      1.00000
    288      -5.3484      1.00000
    289      -5.3300      1.00000
    290      -5.3135      1.00000
    291      -5.2828      1.00000
    292      -5.2534      1.00000
    293      -5.2303      1.00000
    294      -5.2070      1.00000
    295      -5.1773      1.00000
    296      -5.1513      1.00000
    297      -5.1468      1.00000
    298      -5.1230      1.00000
    299      -5.1122      1.00000
    300      -5.1003      1.00000
    301      -5.0924      1.00000
    302      -5.0762      1.00000
    303      -5.0608      1.00000
    304      -5.0548      1.00000
    305      -5.0296      1.00000
    306      -4.9861      1.00000
    307      -4.9794      1.00000
    308      -4.9640      1.00000
    309      -4.9281      1.00000
    310      -4.8984      1.00000
    311      -4.8670      1.00000
    312      -4.7418      1.00000
    313      -4.7367      1.00000
    314      -4.7072      1.00000
    315      -4.6933      1.00000
    316      -4.6631      1.00000
    317      -4.6567      1.00000
    318      -4.6261      1.00000
    319      -4.5823      1.00000
    320      -4.5126      1.00000
    321      -4.4861      1.00000
    322      -4.3897      1.00000
    323      -4.3736      1.00000
    324      -4.3383      1.00000
    325      -4.3303      1.00000
    326      -4.3001      1.00000
    327      -4.2802      1.00000
    328      -4.2416      1.00000
    329      -4.2353      1.00000
    330      -4.1963      1.00000
    331      -4.1877      1.00000
    332      -4.1457      1.00000
    333      -4.1229      1.00000
    334      -4.1055      1.00000
    335      -4.0838      1.00000
    336      -4.0647      1.00000
    337      -4.0458      1.00000
    338      -4.0368      1.00000
    339      -4.0152      1.00000
    340      -3.9874      1.00000
    341      -3.9729      1.00000
    342      -3.9629      1.00000
    343      -3.9418      1.00000
    344      -3.9275      1.00000
    345      -3.8989      1.00000
    346      -3.8815      1.00000
    347      -3.8748      1.00000
    348      -3.8359      1.00000
    349      -3.8259      1.00000
    350      -3.7940      1.00000
    351      -3.7739      1.00000
    352      -3.7568      1.00000
    353      -3.7261      1.00000
    354      -3.7199      1.00000
    355      -3.6936      1.00000
    356      -3.6460      1.00000
    357      -3.6294      1.00000
    358      -3.6004      1.00000
    359      -3.5770      1.00000
    360      -3.5181      1.00000
    361      -3.4633      1.00000
    362      -3.4485      1.00000
    363      -3.4081      1.00000
    364      -3.3817      1.00000
    365      -3.3707      1.00000
    366      -3.3326      1.00000
    367      -3.3060      1.00000
    368      -3.2864      1.00000
    369      -3.2408      1.00000
    370      -3.0768      1.00000
    371      -2.8930      1.00000
    372      -2.8585      1.00000
    373      -2.8237      1.00000
    374      -2.7954      1.00000
    375      -2.7799      1.00000
    376      -2.7097      1.00000
    377      -2.6350      1.00000
    378      -2.6068      1.00000
    379      -2.5761      1.00000
    380      -2.3077      1.00000
    381       0.3251      1.00000
    382       0.3441      1.00000
    383       0.3560      1.00000
    384       0.3825      1.00000
    385       0.4184      1.00000
    386       1.4388      1.00000
    387       3.3566      0.00000
    388       4.0229      0.00000
    389       4.1147      0.00000
    390       4.4320      0.00000
    391       4.5129      0.00000
    392       4.6426      0.00000
    393       4.7621      0.00000
    394       4.9134      0.00000
    395       5.0126      0.00000
    396       5.1479      0.00000
    397       5.1797      0.00000
    398       5.2706      0.00000
    399       5.3693      0.00000
    400       5.4222      0.00000
    401       5.4688      0.00000
    402       5.4985      0.00000
    403       5.5204      0.00000
    404       5.6136      0.00000
    405       5.6303      0.00000
    406       5.7094      0.00000
    407       5.8992      0.00000
    408       5.9588      0.00000
    409       6.0563      0.00000
    410       6.1467      0.00000
    411       6.1964      0.00000
    412       6.2225      0.00000
    413       6.2769      0.00000
    414       6.3106      0.00000
    415       6.3543      0.00000
    416       6.3781      0.00000
    417       6.4580      0.00000
    418       6.4947      0.00000
    419       6.5668      0.00000
    420       6.5859      0.00000
    421       6.6457      0.00000
    422       6.6708      0.00000
    423       6.6974      0.00000
    424       6.7206      0.00000
    425       6.7392      0.00000
    426       6.7520      0.00000
    427       6.7741      0.00000
    428       6.8229      0.00000
    429       6.8453      0.00000
    430       6.8575      0.00000
    431       6.8647      0.00000
    432       6.8930      0.00000
    433       6.9046      0.00000
    434       6.9368      0.00000
    435       6.9566      0.00000
    436       6.9842      0.00000
    437       6.9924      0.00000
    438       7.0653      0.00000
    439       7.0750      0.00000
    440       7.1004      0.00000
    441       7.1146      0.00000
    442       7.1200      0.00000
    443       7.1593      0.00000
    444       7.2023      0.00000
    445       7.2195      0.00000
    446       7.2829      0.00000
    447       7.2953      0.00000
    448       7.3155      0.00000
    449       7.3775      0.00000
    450       7.3842      0.00000
    451       7.4183      0.00000
    452       7.4644      0.00000
    453       7.4797      0.00000
    454       7.5138      0.00000
    455       7.5269      0.00000
    456       7.5664      0.00000
    457       7.6039      0.00000
    458       7.6171      0.00000
    459       7.6724      0.00000
    460       7.6791      0.00000
    461       7.6945      0.00000
    462       7.7119      0.00000
    463       7.7248      0.00000
    464       7.7351      0.00000
    465       7.7636      0.00000
    466       7.7951      0.00000
    467       7.8278      0.00000
    468       7.8561      0.00000
    469       7.8910      0.00000
    470       7.9142      0.00000
    471       7.9232      0.00000
    472       7.9637      0.00000
    473       8.0259      0.00000
    474       8.0411      0.00000
    475       8.0706      0.00000
    476       8.1004      0.00000
    477       8.1155      0.00000
    478       8.1411      0.00000
    479       8.2144      0.00000
    480       8.2277      0.00000
    481       8.2514      0.00000
    482       8.2595      0.00000
    483       8.3035      0.00000
    484       8.3354      0.00000
    485       8.3381      0.00000
    486       8.4125      0.00000
    487       8.4548      0.00000
    488       8.4982      0.00000
    489       8.5207      0.00000
    490       8.5614      0.00000
    491       8.6225      0.00000
    492       8.6568      0.00000
    493       8.6728      0.00000
    494       8.7413      0.00000
    495       8.7800      0.00000
    496       8.8131      0.00000
    497       8.8390      0.00000
    498       8.8726      0.00000
    499       8.9054      0.00000
    500       8.9201      0.00000
    501       8.9742      0.00000
    502       9.0338      0.00000
    503       9.0755      0.00000
    504       9.0967      0.00000
    505       9.1238      0.00000
    506       9.1506      0.00000
    507       9.1966      0.00000
    508       9.2658      0.00000
    509       9.3107      0.00000
    510       9.3522      0.00000
    511       9.4270      0.00000
    512       9.4482      0.00000
    513       9.5010      0.00000
    514       9.5657      0.00000
    515       9.5947      0.00000
    516       9.6500      0.00000
    517       9.7142      0.00000
    518       9.7574      0.00000
    519       9.8169      0.00000
    520       9.9269      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
-79.930  15.855 -16.199   0.009  -0.009   0.027   0.009  -0.010
 15.855   3.755  -6.503  -0.001   0.002  -0.005  -0.001   0.003
-16.199  -6.503  15.853   0.015  -0.036   0.029   0.008  -0.020
  0.009  -0.001   0.015 -72.580   0.002  -0.001 -63.299  -0.004
 -0.009   0.002  -0.036   0.002 -72.573   0.008  -0.004 -63.282
  0.027  -0.005   0.029  -0.001   0.008 -72.574   0.003  -0.003
  0.009  -0.001   0.008 -63.299  -0.004   0.003 -55.254  -0.007
 -0.010   0.003  -0.020  -0.004 -63.282  -0.003  -0.007 -55.232
  0.025  -0.005   0.017   0.003  -0.003 -63.288   0.005  -0.010
  0.009  -0.000  -0.017   8.992   0.050  -0.035   5.377   0.055
 -0.018  -0.003   0.045   0.050   8.890   0.098   0.055   5.263
  0.026   0.001  -0.031  -0.035   0.098   8.936  -0.040   0.108
  0.002   0.019  -0.020   0.008  -0.007   0.006   0.005  -0.006
 -0.002  -0.026   0.030   0.012   0.007  -0.007   0.013   0.006
  0.006   0.023  -0.027   0.004   0.011   0.003   0.004   0.013
  0.001  -0.051   0.059  -0.007   0.022   0.001  -0.006   0.018
  0.005   0.015  -0.018   0.006  -0.006   0.010   0.007  -0.005
  0.028  -0.009  -0.047  -0.009   0.004  -0.003  -0.009   0.003
 -0.039   0.013   0.059  -0.004  -0.006   0.004  -0.002  -0.005
  0.030  -0.011  -0.052  -0.002  -0.003   0.001  -0.001  -0.001
 -0.079   0.026   0.117   0.004  -0.018   0.003   0.003  -0.015
  0.019  -0.007  -0.034  -0.001   0.003  -0.011   0.000   0.002
 -0.055  -0.026   0.013   0.025  -0.005   0.011   0.024  -0.004
  0.076   0.034  -0.017  -0.028   0.017  -0.005  -0.028   0.016
 -0.064  -0.030   0.016  -0.004  -0.033  -0.009  -0.004  -0.033
  0.150   0.066  -0.033  -0.005   0.036  -0.034  -0.004   0.033
 -0.042  -0.020   0.010  -0.012  -0.003   0.027  -0.012  -0.002
  0.003   0.001  -0.003   0.009  -0.007   0.013   0.007  -0.005
 -0.002  -0.002  -0.002  -0.023   0.024  -0.021  -0.016   0.017
  0.001   0.001   0.002   0.015  -0.024   0.007   0.011  -0.017
  0.001   0.000  -0.001   0.007   0.010   0.014   0.005   0.007
  0.003   0.003   0.004   0.007  -0.044   0.024   0.005  -0.031
 -0.002  -0.002  -0.001   0.005   0.018  -0.027   0.004   0.013
  0.000   0.000   0.001  -0.008  -0.002   0.009  -0.006  -0.001
 -0.006  -0.002  -0.003  -0.013   0.020  -0.019  -0.016   0.019
  0.005  -0.002   0.004   0.026  -0.054   0.042   0.035  -0.055
 -0.003   0.002  -0.003  -0.022   0.044  -0.025  -0.027   0.049
 -0.001   0.000  -0.002  -0.005  -0.004  -0.010  -0.009  -0.010
 -0.006   0.003  -0.006  -0.025   0.079  -0.056  -0.023   0.088
  0.005  -0.001   0.004   0.007  -0.043   0.039   0.001  -0.044
 -0.000   0.001  -0.000   0.004   0.005  -0.012   0.009   0.005
 pseudopotential strength for first ion, spin component:           2
-79.961  15.891 -16.200   0.003   0.010   0.014   0.002   0.009
 15.891   3.733  -6.566   0.002  -0.009   0.003   0.003  -0.009
-16.200  -6.566  15.478  -0.003   0.011  -0.004  -0.000   0.004
  0.003   0.002  -0.003 -72.684  -0.013  -0.002 -63.380  -0.012
  0.010  -0.009   0.011  -0.013 -72.660  -0.008  -0.012 -63.357
  0.014   0.003  -0.004  -0.002  -0.008 -72.662  -0.001  -0.008
  0.002   0.003  -0.000 -63.380  -0.012  -0.001 -55.319  -0.011
  0.009  -0.009   0.004  -0.012 -63.357  -0.008  -0.011 -55.300
  0.012   0.004  -0.001  -0.001  -0.008 -63.360  -0.000  -0.007
 -0.012  -0.007   0.022   8.915  -0.002  -0.007   5.297   0.002
  0.038   0.015  -0.045  -0.002   8.920   0.002   0.002   5.293
 -0.014  -0.012   0.031  -0.007   0.002   8.922  -0.009   0.010
 -0.000   0.004   0.010   0.007   0.000   0.000   0.006  -0.001
 -0.016  -0.000  -0.020   0.017  -0.002   0.000   0.014   0.000
  0.010   0.001   0.017  -0.000   0.018  -0.005   0.000   0.014
 -0.012  -0.003  -0.037   0.000   0.005   0.016  -0.001   0.007
  0.013  -0.001   0.013   0.002  -0.000   0.006   0.002  -0.001
  0.014   0.001  -0.032  -0.002  -0.007   0.007  -0.000  -0.005
 -0.001  -0.005   0.043  -0.017   0.010  -0.007  -0.018   0.009
  0.004   0.004  -0.034   0.003  -0.022   0.009   0.001  -0.021
 -0.018  -0.008   0.080  -0.007   0.014  -0.028  -0.005   0.011
 -0.003   0.004  -0.024   0.002  -0.005  -0.000  -0.000  -0.004
 -0.021  -0.014   0.005  -0.008   0.011  -0.016  -0.008   0.011
  0.011   0.018  -0.009   0.022  -0.019   0.011   0.020  -0.019
 -0.011  -0.015   0.006  -0.003   0.029  -0.007  -0.003   0.028
  0.034   0.034  -0.014   0.011  -0.031   0.039   0.011  -0.032
 -0.003  -0.010   0.005  -0.002   0.009  -0.010  -0.002   0.009
  0.004   0.001  -0.011   0.003   0.002   0.003   0.002   0.001
 -0.006  -0.000   0.017  -0.005  -0.001  -0.001  -0.003  -0.002
  0.004   0.000  -0.011   0.003  -0.002  -0.003   0.002  -0.000
  0.001   0.000  -0.003   0.004   0.004   0.005   0.002   0.003
  0.007   0.000  -0.022  -0.003  -0.002  -0.001  -0.002   0.001
 -0.005  -0.000   0.014   0.005  -0.001  -0.004   0.003  -0.001
  0.000   0.000  -0.001  -0.004   0.000   0.003  -0.002   0.000
 -0.006  -0.006  -0.000  -0.008  -0.011  -0.000  -0.008  -0.009
  0.005   0.007   0.002   0.009   0.021  -0.006   0.011   0.016
 -0.003  -0.005  -0.001  -0.008  -0.004   0.017  -0.009  -0.001
 -0.001  -0.002   0.000  -0.011  -0.016  -0.014  -0.011  -0.015
 -0.006  -0.009  -0.002   0.017  -0.015   0.019   0.015  -0.008
  0.005   0.006   0.001  -0.021   0.012   0.002  -0.019   0.009
 -0.000  -0.001   0.000   0.009  -0.003  -0.008   0.009  -0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.000  -0.000   0.001  -0.000   0.000  -0.001  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001
  0.005   1.100  -0.001   0.039  -0.084   0.028  -0.042   0.089  -0.030   0.002  -0.004   0.002  -0.098   0.130  -0.113   0.247
  0.005  -0.001   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  -0.000
  0.000   0.039  -0.001   2.114  -0.205   0.166  -0.139   0.219  -0.177   0.005  -0.005   0.004   0.008   0.003   0.014  -0.038
 -0.000  -0.084   0.002  -0.205   2.528  -0.382   0.219  -0.580   0.408  -0.005   0.016  -0.010  -0.027   0.044  -0.013   0.080
  0.001   0.028  -0.002   0.166  -0.382   2.339  -0.177   0.408  -0.379   0.004  -0.010   0.011   0.050  -0.036   0.028  -0.064
 -0.000  -0.042   0.001  -0.139   0.219  -0.177   0.170  -0.234   0.189  -0.004   0.006  -0.005  -0.009  -0.003  -0.015   0.041
  0.000   0.089  -0.002   0.219  -0.580   0.408  -0.234   0.640  -0.435   0.006  -0.017   0.011   0.029  -0.048   0.014  -0.087
 -0.001  -0.030   0.002  -0.177   0.408  -0.379   0.189  -0.435   0.426  -0.005   0.011  -0.011  -0.054   0.039  -0.031   0.069
 -0.000   0.002  -0.000   0.005  -0.005   0.004  -0.004   0.006  -0.005   0.000  -0.000   0.000  -0.000   0.001   0.001  -0.001
  0.000  -0.004   0.000  -0.005   0.016  -0.010   0.006  -0.017   0.011  -0.000   0.000  -0.000  -0.001   0.001   0.000   0.003
 -0.000   0.002  -0.000   0.004  -0.010   0.011  -0.005   0.011  -0.011   0.000  -0.000   0.000   0.001  -0.001   0.001  -0.002
 -0.000  -0.098   0.000   0.008  -0.027   0.050  -0.009   0.029  -0.054  -0.000  -0.001   0.001   1.994   0.012  -0.013   0.025
  0.000   0.130  -0.000   0.003   0.044  -0.036  -0.003  -0.048   0.039   0.001   0.001  -0.001   0.012   1.983   0.017  -0.040
 -0.000  -0.113   0.000   0.014  -0.013   0.028  -0.015   0.014  -0.031   0.001   0.000   0.001  -0.013   0.017   1.991   0.033
  0.001   0.247  -0.000  -0.038   0.080  -0.064   0.041  -0.087   0.069  -0.001   0.003  -0.002   0.025  -0.040   0.033   1.930
 -0.000  -0.076   0.000   0.036  -0.027   0.012  -0.039   0.030  -0.013   0.002  -0.001   0.000  -0.006   0.011  -0.012   0.023
 -0.000   0.010   0.000  -0.011   0.015  -0.016   0.012  -0.016   0.017  -0.000   0.000  -0.000  -0.010   0.001   0.002  -0.001
  0.000  -0.011  -0.000   0.014  -0.023   0.017  -0.016   0.025  -0.018   0.000  -0.001   0.000   0.001  -0.010  -0.001   0.002
 -0.000   0.008   0.000  -0.005   0.024  -0.011   0.006  -0.027   0.011  -0.000   0.001  -0.000   0.002  -0.001  -0.013  -0.002
  0.001  -0.022  -0.000   0.017  -0.045   0.039  -0.019   0.049  -0.043   0.000  -0.001   0.001  -0.001   0.002  -0.002  -0.008
 -0.000   0.005   0.000  -0.004   0.012  -0.014   0.004  -0.013   0.015  -0.000   0.000  -0.000  -0.000  -0.001   0.002  -0.001
 -0.000   0.001   0.000  -0.002   0.002  -0.002   0.002  -0.002   0.002  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.001  -0.000   0.002  -0.003   0.002  -0.002   0.003  -0.003   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.001   0.000  -0.001   0.004  -0.001   0.001  -0.004   0.002  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.003  -0.000   0.002  -0.007   0.006  -0.003   0.007  -0.006   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.001   0.000  -0.000   0.002  -0.002   0.001  -0.002   0.002  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.001   0.000   0.000  -0.005   0.006  -0.009   0.004  -0.006   0.007  -0.000   0.000  -0.000   0.003   0.001   0.002   0.000
  0.001  -0.003  -0.000   0.013  -0.017   0.016  -0.009   0.015  -0.013   0.000  -0.000   0.000  -0.004   0.002  -0.001   0.001
 -0.001   0.002   0.000  -0.007   0.014  -0.007   0.005  -0.011   0.007  -0.000   0.000  -0.000  -0.002  -0.006   0.001  -0.000
 -0.000   0.000   0.000  -0.004  -0.002  -0.008   0.003  -0.001   0.006  -0.000   0.000  -0.000  -0.002  -0.001  -0.004  -0.002
 -0.001   0.004   0.000  -0.007   0.027  -0.017   0.007  -0.022   0.015  -0.000   0.001  -0.000   0.001  -0.000   0.001  -0.006
  0.001  -0.002  -0.000   0.001  -0.013   0.015  -0.003   0.011  -0.011   0.000  -0.000   0.000  -0.000  -0.001  -0.001   0.002
 -0.000   0.000   0.000   0.003   0.001  -0.003  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.002  -0.001   0.000   0.001
 -0.000   0.000   0.000  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.002  -0.002   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   0.002  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.003  -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  -0.000  -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   0.001  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001
 -0.000  -0.611   0.001  -0.153   0.363  -0.254   0.167  -0.396   0.278  -0.005   0.011  -0.008  -0.069   0.107  -0.098   0.208
  0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.001  -0.001   0.001  -0.002
 -0.000  -0.153   0.000  -0.042   0.077  -0.058   0.043  -0.087   0.065  -0.001   0.002  -0.002  -0.045   0.070  -0.002   0.031
  0.001   0.363  -0.001   0.077  -0.190   0.130  -0.087   0.211  -0.147   0.002  -0.006   0.004   0.022  -0.057   0.088  -0.105
 -0.001  -0.254   0.000  -0.058   0.130  -0.105   0.065  -0.147   0.116  -0.002   0.004  -0.003  -0.042   0.028  -0.005   0.111
  0.000   0.167  -0.000   0.043  -0.087   0.065  -0.044   0.098  -0.073   0.001  -0.003   0.002   0.049  -0.076   0.002  -0.034
 -0.001  -0.396   0.001  -0.087   0.211  -0.147   0.098  -0.234   0.167  -0.003   0.007  -0.005  -0.024   0.062  -0.096   0.114
  0.001   0.278  -0.001   0.065  -0.147   0.116  -0.073   0.167  -0.127   0.002  -0.005   0.004   0.046  -0.031   0.006  -0.121
 -0.000  -0.005   0.000  -0.001   0.002  -0.002   0.001  -0.003   0.002  -0.000   0.000  -0.000  -0.002   0.003  -0.000   0.001
  0.000   0.011  -0.000   0.002  -0.006   0.004  -0.003   0.007  -0.005   0.000  -0.000   0.000   0.001  -0.002   0.003  -0.004
 -0.000  -0.008   0.000  -0.002   0.004  -0.003   0.002  -0.005   0.004  -0.000   0.000  -0.000  -0.002   0.001  -0.000   0.004
 -0.000  -0.069   0.001  -0.045   0.022  -0.042   0.049  -0.024   0.046  -0.002   0.001  -0.002  -0.002   0.010  -0.011   0.020
  0.000   0.107  -0.001   0.070  -0.057   0.028  -0.076   0.062  -0.031   0.003  -0.002   0.001   0.010  -0.011   0.016  -0.032
 -0.000  -0.098   0.001  -0.002   0.088  -0.005   0.002  -0.096   0.006  -0.000   0.003  -0.000  -0.011   0.016  -0.009   0.030
  0.001   0.208  -0.002   0.031  -0.105   0.111  -0.034   0.114  -0.121   0.001  -0.004   0.004   0.020  -0.032   0.030  -0.056
 -0.000  -0.064   0.000   0.009   0.023  -0.053  -0.010  -0.025   0.057   0.000   0.001  -0.002  -0.006   0.011  -0.009   0.018
 -0.000   0.005  -0.000   0.001  -0.002   0.002  -0.001   0.002  -0.002   0.000  -0.000   0.000  -0.004   0.002   0.003  -0.001
  0.000  -0.007   0.000  -0.002   0.004  -0.003   0.002  -0.004   0.003  -0.000   0.000  -0.000   0.002  -0.005  -0.001   0.004
 -0.000   0.007  -0.000   0.001  -0.004   0.002  -0.001   0.004  -0.002   0.000  -0.000   0.000   0.003  -0.001  -0.007  -0.003
  0.001  -0.014   0.000  -0.003   0.008  -0.006   0.003  -0.008   0.006  -0.000   0.000  -0.000  -0.001   0.004  -0.003   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   0.001  -0.003   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  -0.001  -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  -0.001   0.000  -0.000   0.000
  0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001
 -0.001  -0.002   0.000  -0.000   0.001  -0.000   0.000  -0.001   0.001  -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   0.003  -0.000  -0.001  -0.002  -0.000  -0.001   0.002  -0.001   0.000  -0.000   0.000   0.004  -0.001   0.000  -0.001
 -0.001  -0.004   0.000   0.002   0.002  -0.000   0.001  -0.003   0.002  -0.000   0.000  -0.000  -0.005   0.004  -0.001   0.004
  0.001   0.003  -0.000  -0.002   0.001   0.002  -0.001   0.002  -0.001   0.000  -0.000   0.000  -0.000  -0.006   0.003  -0.001
  0.000   0.002  -0.000  -0.001  -0.003  -0.002  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.001  -0.002  -0.006  -0.003
  0.001   0.005  -0.000   0.002   0.001   0.001  -0.002   0.004  -0.003   0.000  -0.000   0.000   0.000  -0.001   0.005  -0.008
 -0.001  -0.003   0.000  -0.003   0.001   0.002   0.001  -0.002   0.002  -0.000   0.000  -0.000  -0.001  -0.001  -0.001   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  -0.002   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.001  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000
  0.000   0.000   0.000   0.000   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   0.001   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  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0047: real time      0.0047
    FORNL :  cpu time      0.2617: real time      0.2625
    STRESS:  cpu time      2.9473: real time      2.9551
    FORCOR:  cpu time      0.4130: real time      0.4140
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   962.06259   962.06259   962.06259
  Ewald   -1131.72656   466.45071 -2836.32626  1935.25979  -567.86753  1168.77654
  Hartree 22066.34712 23497.93122 20378.10760  1768.89251  -501.95418  1163.65056
  E(xc)   -4580.99525 -4581.20019 -4580.18992     0.33864    -0.16865     0.25350
  Local  -36289.51913-39322.75272-32896.22887 -3702.82012  1070.07700 -2337.90554
  n-local   424.52384   430.04235   416.15226    -3.18149    10.31258     3.43556
  augment  3760.75691  3761.49677  3761.96375     0.21468     0.37696     2.19718
  Kinetic 14788.57988 14786.06044 14794.45983     1.26983   -10.76105    -0.44097
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.02941     0.09118     0.00098    -0.02616     0.01513    -0.03316
  in kB       0.01980     0.06140     0.00066    -0.01762     0.01019    -0.02233
  external pressure =        0.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2379.30
      direct lattice vectors                 reciprocal lattice vectors
    13.711637163  0.055774738  0.034046822     0.072761171  0.041946849 -0.000421463
    -6.812700150 11.817738833  0.040019344    -0.000342299  0.084422737 -0.000445760
     0.040169357  0.077513573 14.649498544    -0.000168169 -0.000328114  0.068263919

  length of vectors
    13.711792870 13.640873726 14.649758685     0.083987521  0.084424608  0.068264915


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.426E+03 0.151E+03 -.147E+04   -.428E+03 -.153E+03 0.148E+04   0.256E+01 0.217E+01 -.600E+01
   -.189E+03 0.154E+03 -.229E+03   0.192E+03 -.148E+03 0.230E+03   -.330E+01 -.602E+01 -.135E+01
   -.306E+03 0.318E+03 -.256E+02   0.311E+03 -.312E+03 0.270E+02   -.430E+01 -.658E+01 -.136E+01
   0.263E+03 -.123E+03 0.136E+03   -.268E+03 0.115E+03 -.138E+03   0.498E+01 0.772E+01 0.179E+01
   0.234E+03 -.174E+03 0.253E+03   -.238E+03 0.168E+03 -.254E+03   0.378E+01 0.571E+01 0.104E+01
   0.194E+03 -.216E+03 0.223E+03   -.196E+03 0.209E+03 -.221E+03   0.214E+01 0.751E+01 -.235E+01
   0.331E+03 -.955E+02 0.289E+03   -.334E+03 0.898E+02 -.287E+03   0.314E+01 0.567E+01 -.246E+01
   -.263E+03 0.792E+02 -.282E+03   0.266E+03 -.735E+02 0.279E+03   -.300E+01 -.566E+01 0.232E+01
   -.499E+03 0.190E+03 -.179E+02   0.505E+03 -.185E+03 0.161E+02   -.551E+01 -.542E+01 0.180E+01
   -.182E+03 -.131E+03 0.904E+02   0.181E+03 0.129E+03 -.895E+02   0.398E+00 0.177E+01 -.888E+00
   0.254E+03 -.437E+02 0.103E+03   -.254E+03 0.431E+02 -.103E+03   -.861E-01 0.531E+00 -.337E+00
   -.480E+02 0.179E+03 0.114E+03   0.441E+02 -.182E+03 -.117E+03   0.387E+01 0.307E+01 0.331E+01
   -.283E+03 0.338E+02 -.133E+03   0.283E+03 -.330E+02 0.132E+03   0.430E+00 -.836E+00 0.794E+00
   0.606E+02 -.196E+03 -.127E+03   -.566E+02 0.200E+03 0.131E+03   -.397E+01 -.318E+01 -.374E+01
   0.186E+03 0.139E+03 -.107E+03   -.185E+03 -.138E+03 0.106E+03   -.646E+00 -.130E+01 0.118E+01
   -.161E+03 0.264E+03 0.178E+03   0.156E+03 -.261E+03 -.181E+03   0.537E+01 -.298E+01 0.260E+01
   -.171E+03 -.203E+03 0.239E+03   0.175E+03 0.199E+03 -.231E+03   -.369E+01 0.344E+01 -.802E+01
   -.274E+03 -.131E+03 0.325E+03   0.276E+03 0.132E+03 -.318E+03   -.148E+01 -.670E+00 -.655E+01
   0.312E+02 0.356E+03 0.273E+03   -.331E+02 -.347E+03 -.275E+03   0.191E+01 -.816E+01 0.146E+01
   -.186E+02 -.300E+03 -.266E+03   0.200E+02 0.292E+03 0.267E+03   -.148E+01 0.821E+01 -.144E+01
   0.200E+03 0.120E+03 -.309E+03   -.203E+03 -.119E+03 0.302E+03   0.257E+01 -.841E+00 0.720E+01
   -.151E+02 -.498E+03 0.107E+02   0.201E+02 0.499E+03 -.701E+01   -.500E+01 -.832E+00 -.373E+01
   0.343E+03 0.180E+03 -.171E+03   -.347E+03 -.177E+03 0.163E+03   0.430E+01 -.326E+01 0.831E+01
   -.222E+02 -.102E+03 -.756E+02   0.226E+02 0.102E+03 0.758E+02   -.422E+00 -.380E+00 -.273E+00
   -.125E+02 -.117E+03 -.135E+03   0.128E+02 0.115E+03 0.140E+03   -.355E+00 0.158E+01 -.466E+01
   0.121E+03 0.333E+02 -.122E+03   -.124E+03 -.337E+02 0.119E+03   0.352E+01 0.445E+00 0.249E+01
   0.170E+03 0.715E+02 -.344E+02   -.172E+03 -.698E+02 0.306E+02   0.270E+01 -.180E+01 0.408E+01
   0.111E+03 -.952E+01 -.536E+02   -.110E+03 0.114E+02 0.508E+02   -.177E+01 -.193E+01 0.293E+01
   0.414E+02 -.195E+03 -.477E+02   -.408E+02 0.194E+03 0.517E+02   -.655E+00 0.836E+00 -.419E+01
   -.936E+02 0.698E+02 -.736E+02   0.931E+02 -.694E+02 0.733E+02   0.498E+00 -.418E+00 0.300E+00
   0.261E+02 0.135E+03 0.102E+03   -.271E+02 -.134E+03 -.106E+03   0.104E+01 -.862E+00 0.431E+01
   -.139E+03 0.852E+00 0.678E+02   0.141E+03 -.271E+01 -.637E+02   -.244E+01 0.194E+01 -.424E+01
   0.994E+01 0.140E+03 0.140E+03   -.104E+02 -.139E+03 -.145E+03   0.443E+00 -.132E+01 0.449E+01
   0.130E+02 0.938E+02 0.611E+02   -.132E+02 -.943E+02 -.616E+02   0.194E+00 0.560E+00 0.510E+00
   -.146E+03 -.517E+02 0.129E+03   0.149E+03 0.517E+02 -.127E+03   -.360E+01 -.547E-01 -.185E+01
   0.901E+02 -.617E+02 0.630E+02   -.895E+02 0.613E+02 -.629E+02   -.602E+00 0.398E+00 -.124E+00
   -.105E+03 0.544E+01 0.485E+02   0.104E+03 -.729E+01 -.457E+02   0.182E+01 0.194E+01 -.291E+01
   -.165E+03 0.177E+02 -.221E+03   0.168E+03 -.423E+02 0.236E+03   -.271E+01 0.247E+02 -.155E+02
   -.140E+03 0.486E+01 -.305E+03   0.141E+03 -.336E+02 0.321E+03   -.112E+01 0.289E+02 -.156E+02
   0.171E+03 -.140E+03 -.344E+03   -.163E+03 0.152E+03 0.369E+03   -.769E+01 -.124E+02 -.254E+02
   -.290E+03 -.418E+02 0.236E+03   0.312E+03 0.434E+02 -.243E+03   -.215E+02 -.163E+01 0.658E+01
   0.172E+03 -.171E+02 0.249E+03   -.177E+03 0.451E+02 -.262E+03   0.509E+01 -.281E+02 0.124E+02
   0.185E+03 -.202E+02 -.177E+03   -.175E+03 0.345E+02 0.197E+03   -.100E+02 -.144E+02 -.202E+02
   -.800E+02 -.132E+03 0.119E+03   0.107E+03 0.122E+03 -.120E+03   -.274E+02 0.100E+02 0.130E+01
   0.488E+02 -.204E+03 -.259E+03   -.282E+02 0.220E+03 0.281E+03   -.207E+02 -.152E+02 -.222E+02
   0.158E+03 -.204E+02 0.204E+03   -.161E+03 0.451E+02 -.219E+03   0.314E+01 -.247E+02 0.148E+02
   0.116E+03 0.147E+02 0.308E+03   -.116E+03 0.132E+02 -.323E+03   0.350E+00 -.280E+02 0.151E+02
   -.237E+02 -.432E+02 -.147E+03   0.287E+02 0.149E+02 0.159E+03   -.503E+01 0.284E+02 -.115E+02
   -.193E+03 0.235E+02 0.202E+03   0.212E+03 -.208E+02 -.203E+03   -.194E+02 -.271E+01 0.124E+01
   0.214E+03 -.124E+02 -.182E+03   -.234E+03 0.980E+01 0.183E+03   0.196E+02 0.263E+01 -.830E+00
   -.156E+03 0.168E+03 0.261E+03   0.145E+03 -.182E+03 -.282E+03   0.105E+02 0.140E+02 0.212E+02
   0.441E+02 -.812E+02 -.119E+02   -.601E+02 0.822E+02 0.151E+02   0.160E+02 -.948E+00 -.317E+01
   -.511E+02 0.199E+03 0.249E+03   0.302E+02 -.215E+03 -.270E+03   0.210E+02 0.159E+02 0.213E+02
   0.776E+02 0.130E+03 -.128E+03   -.104E+03 -.120E+03 0.130E+03   0.269E+02 -.103E+02 -.158E+01
   -.173E+03 0.119E+03 0.349E+03   0.165E+03 -.130E+03 -.374E+03   0.801E+01 0.110E+02 0.252E+02
   -.214E+03 -.278E+03 0.814E+02   0.209E+03 0.308E+03 -.729E+02   0.562E+01 -.301E+02 -.852E+01
   -.160E+03 -.297E+03 0.254E+02   0.152E+03 0.329E+03 -.199E+02   0.790E+01 -.328E+02 -.550E+01
   0.374E+03 -.611E+02 -.489E+02   -.401E+03 0.472E+02 0.630E+02   0.275E+02 0.139E+02 -.141E+02
   -.315E+03 0.296E+03 -.114E+03   0.328E+03 -.306E+03 0.125E+03   -.127E+02 0.108E+02 -.117E+02
   -.770E+02 -.348E+03 0.148E+03   0.619E+02 0.378E+03 -.148E+03   0.151E+02 -.299E+02 -.407E+00
   0.416E+03 -.172E+03 0.895E+01   -.443E+03 0.173E+03 0.726E+01   0.275E+02 -.320E+00 -.163E+02
   -.176E+03 0.220E+03 -.184E+03   0.185E+03 -.230E+03 0.195E+03   -.856E+01 0.979E+01 -.116E+02
   0.411E+03 -.197E+03 0.720E+02   -.443E+03 0.194E+03 -.625E+02   0.316E+02 0.328E+01 -.947E+01
   -.622E+02 0.289E+03 0.448E+02   0.834E+02 -.294E+03 -.298E+02   -.213E+02 0.546E+01 -.151E+02
   0.156E+03 -.357E+03 0.187E+03   -.166E+03 0.368E+03 -.198E+03   0.101E+02 -.111E+02 0.120E+02
   -.381E+03 0.202E+03 -.642E+02   0.411E+03 -.199E+03 0.530E+02   -.308E+02 -.258E+01 0.113E+02
   0.201E+03 -.236E+03 0.170E+03   -.210E+03 0.246E+03 -.182E+03   0.890E+01 -.101E+02 0.116E+02
   0.562E+02 -.264E+03 -.546E+02   -.771E+02 0.268E+03 0.395E+02   0.210E+02 -.494E+01 0.152E+02
   -.407E+03 0.297E+02 0.995E+01   0.434E+03 -.132E+02 -.206E+02   -.276E+02 -.165E+02 0.107E+02
   -.410E+03 0.248E+03 0.537E+01   0.438E+03 -.248E+03 -.200E+02   -.282E+02 -.266E+00 0.147E+02
   0.166E+03 0.312E+03 -.111E+03   -.152E+03 -.342E+03 0.111E+03   -.144E+02 0.298E+02 0.473E+00
   0.170E+03 0.270E+03 -.123E+03   -.162E+03 -.300E+03 0.117E+03   -.790E+01 0.307E+02 0.619E+01
   0.171E+03 0.321E+03 -.295E+02   -.164E+03 -.354E+03 0.233E+02   -.728E+01 0.332E+02 0.620E+01
   0.622E+02 -.135E+03 -.323E+03   -.402E+02 0.140E+03 0.347E+03   -.220E+02 -.541E+01 -.240E+02
   0.476E+02 -.218E+03 -.365E+03   -.241E+02 0.230E+03 0.386E+03   -.236E+02 -.121E+02 -.204E+02
   0.686E+02 0.956E+02 -.344E+03   -.798E+02 -.745E+02 0.361E+03   0.113E+02 -.212E+02 -.177E+02
   -.601E+02 0.263E+03 0.340E+03   0.366E+02 -.278E+03 -.364E+03   0.236E+02 0.148E+02 0.238E+02
   -.103E+03 -.103E+03 0.263E+03   0.117E+03 0.806E+02 -.277E+03   -.139E+02 0.227E+02 0.136E+02
   0.188E+03 0.158E+03 -.209E+03   -.202E+03 -.135E+03 0.221E+03   0.138E+02 -.228E+02 -.130E+02
   -.631E+02 0.126E+03 0.307E+03   0.419E+02 -.132E+03 -.332E+03   0.213E+02 0.620E+01 0.247E+02
   0.135E+03 0.123E+03 -.208E+03   -.155E+03 -.108E+03 0.219E+03   0.196E+02 -.151E+02 -.115E+02
   -.127E+03 -.119E+03 0.197E+03   0.147E+03 0.104E+03 -.208E+03   -.197E+02 0.152E+02 0.110E+02
   -.980E+02 -.105E+03 0.382E+03   0.109E+03 0.840E+02 -.404E+03   -.109E+02 0.207E+02 0.224E+02
   0.885E+02 -.411E+03 -.248E+03   -.660E+02 0.427E+03 0.271E+03   -.226E+02 -.159E+02 -.237E+02
   -.444E+02 0.247E+03 0.362E+03   0.205E+02 -.259E+03 -.382E+03   0.239E+02 0.114E+02 0.200E+02
   0.222E+03 -.956E+02 0.398E+03   -.234E+03 0.933E+02 -.420E+03   0.121E+02 0.232E+01 0.221E+02
   -.186E+03 0.688E+02 -.399E+03   0.196E+03 -.668E+02 0.418E+03   -.102E+02 -.201E+01 -.195E+02
   0.210E+03 -.731E+02 0.395E+03   -.220E+03 0.703E+02 -.414E+03   0.976E+01 0.274E+01 0.188E+02
   0.173E+03 -.106E+02 0.273E+03   -.169E+03 0.310E+02 -.296E+03   -.388E+01 -.204E+02 0.222E+02
   -.183E+03 0.154E+02 -.288E+03   0.179E+03 -.353E+02 0.310E+03   0.426E+01 0.200E+02 -.222E+02
   -.347E+03 0.205E+03 -.282E+03   0.360E+03 -.204E+03 0.302E+03   -.130E+02 -.669E+00 -.202E+02
   0.124E+03 -.243E+03 -.910E+02   -.129E+03 0.256E+03 0.705E+02   0.463E+01 -.135E+02 0.206E+02
   0.144E+03 -.270E+03 -.225E+03   -.150E+03 0.286E+03 0.217E+03   0.616E+01 -.162E+02 0.725E+01
   0.982E+02 0.278E+03 -.869E+02   -.988E+02 -.295E+03 0.613E+02   0.607E+00 0.171E+02 0.257E+02
   -.472E+03 0.251E+02 0.577E+02   0.495E+03 -.306E+02 -.649E+02   -.238E+02 0.549E+01 0.716E+01
   0.197E+03 0.374E+03 0.277E+02   -.203E+03 -.401E+03 -.511E+02   0.583E+01 0.264E+02 0.234E+02
   0.106E+03 0.275E+03 -.284E+02   -.106E+03 -.298E+03 0.523E+01   -.244E+00 0.228E+02 0.232E+02
   -.374E+03 0.677E+02 -.917E+02   0.399E+03 -.749E+02 0.732E+02   -.252E+02 0.726E+01 0.186E+02
   -.429E+03 -.114E+02 0.183E+03   0.444E+03 0.130E+02 -.191E+03   -.145E+02 -.165E+01 0.841E+01
   0.118E+03 -.352E+03 -.140E+03   -.118E+03 0.371E+03 0.131E+03   -.355E+00 -.188E+02 0.842E+01
   0.405E+03 -.882E+02 -.127E+03   -.424E+03 0.925E+02 0.134E+03   0.185E+02 -.438E+01 -.754E+01
   -.768E+02 0.310E+03 0.175E+03   0.768E+02 -.328E+03 -.167E+03   0.338E-01 0.176E+02 -.816E+01
   0.531E+03 -.477E+02 -.460E+02   -.555E+03 0.529E+02 0.535E+02   0.235E+02 -.523E+01 -.758E+01
   0.370E+03 -.565E+02 0.783E+02   -.395E+03 0.635E+02 -.601E+02   0.250E+02 -.694E+01 -.182E+02
   -.129E+03 0.237E+03 0.774E+02   0.132E+03 -.250E+03 -.573E+02   -.306E+01 0.134E+02 -.202E+02
   -.159E+03 0.332E+03 0.248E+03   0.166E+03 -.349E+03 -.241E+03   -.735E+01 0.172E+02 -.764E+01
   -.183E+03 -.307E+03 -.116E+02   0.188E+03 0.333E+03 0.355E+02   -.514E+01 -.261E+02 -.239E+02
   -.102E+03 -.289E+03 0.157E+02   0.102E+03 0.313E+03 0.689E+01   -.511E+00 -.239E+02 -.227E+02
   -.160E+03 -.272E+03 0.137E+03   0.162E+03 0.282E+03 -.112E+03   -.196E+01 -.105E+02 -.256E+02
 -----------------------------------------------------------------------------------------------
   0.304E+01 0.289E+01 -.740E+00   0.796E-12 0.148E-11 0.112E-11   -.312E+01 -.295E+01 0.501E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.44145      4.37900      8.39378        -0.020873     -0.007358      0.025062
      1.55400      5.24468     11.35170        -0.005620     -0.004686     -0.005756
      8.43440      1.27297      6.43170         0.012414     -0.003031     -0.001320
     -1.50092     10.68263      8.27079         0.015944     -0.005977      0.004327
      5.37436      6.71159      3.32358        -0.019100     -0.023485     -0.002100
     -2.99879      8.01163      8.15958        -0.002337     -0.005694      0.000659
      3.75395      4.06669      3.39535        -0.000986      0.001655      0.004152
      3.17389      7.87802     11.30125         0.000828      0.026958     -0.026874
      9.89477      3.97957      6.58559        -0.010176     -0.027504     -0.021330
     -3.64747     11.87024     13.16174        -0.016042      0.011991     -0.000049
     -1.50841      2.76480     13.07068         0.001722     -0.004486     -0.004387
      5.37681      9.18241     13.19411        -0.010810     -0.005744      0.002441
      8.44284      9.18955      1.65505        -0.002645     -0.009269     -0.003073
      1.56799      2.76688      1.48070         0.053919      0.009696      0.003997
     10.58169      0.07532      1.54825         0.010588     -0.009390     -0.008641
     -1.49823      5.28718      8.21082         0.008697      0.016605      0.023070
      3.13224      7.86078      8.26267        -0.005589      0.000394      0.004909
      9.94895      3.93086      3.37823        -0.008962      0.021561     -0.000341
      5.28558      1.31374      3.43637        -0.030883     -0.017604      0.004251
      1.65125     10.63438     11.27518         0.004978     -0.002863     -0.008109
     -3.03288      8.04043     11.30662        -0.008234     -0.000804     -0.016288
      8.40094      6.69885      6.51912         0.011613      0.032690     -0.013855
      3.79513      4.09749      6.43798        -0.013403      0.007250      0.012245
     -1.50085      2.68542      1.62012         0.000499     -0.004720     -0.001003
     -1.43018     10.73607     11.39977        -0.008673     -0.000865     -0.011160
     -1.46767      5.30219     11.41121        -0.006080      0.006701     -0.001247
      5.36162      1.30158      6.50284         0.013796     -0.002460      0.025103
      5.38663      9.16217      1.67206        -0.004530      0.005799      0.004857
      5.36360      6.82189      6.43521        -0.000993      0.007234     -0.001424
     -3.69419     11.80669      1.57399        -0.001519      0.004361     -0.001665
      1.53977      5.16625      8.23141        -0.003569     -0.000892      0.006984
      1.56476     10.65598      8.20145        -0.012040      0.004095     -0.024829
      8.37544      1.19958      3.31349         0.005210      0.006830      0.010113
      8.44075      9.24954     13.10851         0.005684     -0.000571     -0.005036
      8.40566      6.61985      3.27185         0.002764     -0.003022     -0.014729
     10.64491      0.14071     13.12978        -0.003862      0.000138      0.002990
      1.55029      2.78979     13.01673         0.001554     -0.006361     -0.009440
     11.72076      1.31748      1.95703        -0.000732     -0.001046      0.004469
     -1.88558      9.32896     11.71272         0.002562      0.005007      0.002219
      0.02818      5.49245     11.87582        -0.010006      0.000994      0.001399
     -1.79241      6.96243      8.00694        -0.001744     -0.001236      0.004248
      1.93275      6.61376      7.97506         0.002031      0.003375     -0.001105
      6.86801      1.52342      6.83243        -0.028348     -0.001910     -0.002470
      4.91375     10.88164     13.16613         0.008837      0.002030      0.008270
      6.79057      9.49152      2.16335         0.004331      0.000268      0.001027
     -4.79239     10.62416     12.78264         0.001317      0.002792      0.000028
      8.84638      2.60268      3.00562        -0.006215     -0.015144     -0.000122
      4.98306      5.37065      6.67776        -0.005506     -0.012374      0.003356
      4.93547      2.96879      3.40132         0.007510      0.000792      0.014929
      1.99134      8.97501     11.29157        -0.004640      0.000501     -0.010830
      0.06577     10.43638      7.83847         0.018384      0.000740      0.002621
      8.63970      4.99629      6.87892        -0.005766     -0.001781     -0.007899
      0.13833      2.44620     12.56057         0.004572      0.001802      0.001962
      2.04642      1.07488      1.53120        -0.004111      0.002700     -0.010923
      6.90649      6.47481      2.81243         0.020848     -0.001262      0.000292
     11.35760      3.76091      2.38844        -0.003418      0.011148      0.005450
     -2.29817     11.78165     12.06821         0.001751      0.002327     -0.000667
     -2.06228      4.18254     12.24738         0.002263      0.004225      0.000042
     11.13071      4.24802      7.53095         0.011554     -0.005842     -0.003273
      4.34141      7.78350      7.00570         0.001698     -0.002474     -0.000883
      4.84430      0.26936      7.53207         0.004024      0.032040     -0.020836
      4.30030      8.18380     12.37735        -0.006700      0.009915     -0.004917
      4.79751      8.03600      2.57103        -0.006004      0.005580     -0.003372
      4.26518      0.31521      2.47226         0.020377      0.022108      0.023060
     -4.20620      7.72973      7.16009        -0.007725     -0.006161     -0.006820
      2.11714      3.89804     12.08354         0.003758     -0.005621     -0.001432
      2.62776      3.77544      2.31440         0.005223     -0.015078      0.005243
      2.68857     11.61964     12.23266         0.003124     -0.010410     -0.001857
      9.00441      7.79948      2.52635        -0.009949     -0.020567      0.016508
      2.09835     11.70454      7.19353        -0.004857     -0.018124      0.014147
      2.55844      4.19672      7.66365         0.003946      0.002844     -0.003915
     -4.38463      8.17624     12.38258        -0.003775      0.002158      0.004530
      9.22348      0.14788      2.63139        -0.002742     -0.004610     -0.000109
     -0.06288      2.81886      2.08400        -0.002736      0.001707      0.001260
      0.01099     10.95602     11.78767         0.015420      0.002360      0.004159
     -2.17946      6.58802     11.74009         0.009100     -0.011098     -0.002472
      0.15477      4.88625      7.70796         0.015262      0.001894      0.002311
      2.30326      9.38193      7.94734         0.006710     -0.005883      0.002851
      4.62312      2.57758      6.73774        -0.002460      0.003139      0.002319
      7.01416      9.10455     12.61057        -0.005297     -0.002063     -0.001191
      4.47208     10.34487      1.87026        -0.000808      0.000274     -0.004537
      2.46478      1.60363     12.83696         0.000419      0.001688      0.007329
      9.10392      5.35675      2.83423        -0.016893      0.023078      0.001499
      6.74576      7.11994      6.96287         0.008645      0.005301      0.000093
      6.93003      0.99841      2.93724        -0.010300     -0.001547     -0.001379
     -2.38975      9.50831      7.74486        -0.001374      0.001088     -0.006125
      2.47963      6.45056     11.73943         0.002084     -0.003725     -0.001091
      4.46135      5.49049      2.96169         0.000673     -0.001995      0.000683
     11.24642      1.45809     12.65668         0.002827      0.002762     -0.004862
     -4.31038     10.49834      2.05531        -0.000543     -0.001163      0.003756
      9.33630      2.45518      6.92116        -0.002345     -0.016959     -0.000081
     -1.60773      2.95662      0.12162        -0.002016     -0.002109     -0.000516
     -1.56412     10.98756      9.85572         0.004428     -0.001439      0.026778
     -1.46804      4.94162      9.95165         0.000918      0.000011      0.005009
      3.78002      7.72304      9.82028         0.004289     -0.001507     -0.002710
      5.22280      0.72191      5.11626        -0.000417     -0.009547     -0.031578
      5.39272      8.65562      0.24925         0.000750     -0.006193     -0.006169
     -3.13649     11.63594      0.15372         0.004846     -0.003788      0.002517
     10.27696      4.00194      5.03520         0.003283     -0.003965     -0.034484
      5.38455      7.09965      4.89520        -0.000311     -0.004453      0.003001
     -3.48654      8.14666      9.68148        -0.002152     -0.000574      0.006714
      1.53551      4.89714      9.77264         0.000866      0.001842     -0.014613
      3.14796      4.22384      4.87450        -0.001780      0.001974      0.002726
     10.08691      0.30430     14.55246         0.001160      0.004764     -0.002214
      8.51316      8.98369     14.61151         0.001127      0.000122      0.014629
      8.52537      0.93642      4.85263        -0.003288      0.001838     -0.027117
      1.69248     11.21775      9.59272         0.001739      0.010797      0.039350
      1.56047      3.31976     14.43400        -0.001799      0.011343      0.008740
      8.42850      6.85145      4.75871         0.000826     -0.004854      0.020542
 -----------------------------------------------------------------------------------
    total drift:                               -0.076689     -0.068953     -0.238835


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1009.01860786 eV

  energy  without entropy=    -1009.01860786  energy(sigma->0) =    -1009.01860786
 
 d Force = 0.1647194E-04[-0.161E-03, 0.194E-03]  d Energy =-0.2420842E-04 0.407E-04
 d Force =-0.7020532E+00[-0.702E+00,-0.702E+00]  d Ewald  =-0.7571464E+00 0.551E-01


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


    POTLOK:  cpu time      2.3222: real time      2.3282


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


 stress matrix after NEB project (eV)
      0.02941     -0.02330     -0.03316
     -0.02616      0.09118      0.01214
     -0.03270      0.01513      0.00098
  FORCES: max atom, RMS     0.054929    0.017949
  FORCE total and by dimension    0.187397    0.053919
  Stress total and by dimension    0.113801    0.091176
 Conjugate gradient step on ions:
 trial-energy change:    0.000024  1 .order   -0.000019   -0.000198    0.000160
  (g-gl).g = 0.206E-02      g.g   = 0.216E-02  gl.gl    = 0.794E-03
 g(Force)  = 0.214E-02   g(Stress)= 0.181E-04 ortho     = 0.819E-04
 gamma     =   2.59834
 trial     =   0.08356
 opt step  =   0.03194  (harmonic =   0.04619) maximal distance =0.00015942
 next E    = -1009.018667   (d E  =  -0.00004)


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


    WAVPRE:  cpu time      0.0194: real time      0.0196
    FEWALD:  cpu time      0.0017: real time      0.0018
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      45261.84 KBytes
  max/ min on nodes  :       1545.66        987.06

    ORTHCH:  cpu time      0.1645: real time      0.1649
    POTLOK:  cpu time      2.3270: real time      2.3328
    EDDIAG:  cpu time      0.5207: real time      0.5221
    CHARGE:  cpu time      0.1620: real time      0.1624
     LOOP+:  cpu time    142.8389: real time    143.2396


--------------------------------------- Ionic step        9  -------------------------------------------




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


    POTLOK:  cpu time      0.4646: real time      0.4659
    SETDIJ:  cpu time      1.8727: real time      1.8772
    TRIAL :  cpu time      1.8513: real time      1.8565
    CORREC:  cpu time      3.2625: real time      3.2713
    CHARGE:  cpu time      0.1521: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      7.6105: real time      7.6308

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1362952E-02  (-0.1611649E-03)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3579018 magnetization      -0.0454126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05952059
  Ewald energy   TEWEN  =     -3501.73221907
  -Hartree energ DENC   =    -65942.06057220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48581141
  PAW double counting   =     84554.51346034   -91988.70555218
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.85452586
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01723536 eV

  energy without entropy =    -1009.01723536  energy(sigma->0) =    -1009.01723536


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




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


    POTLOK:  cpu time      0.4473: real time      0.4485
    SETDIJ:  cpu time      1.8741: real time      1.8788
    TRIAL :  cpu time      1.9042: real time      1.9096
    CORREC:  cpu time      3.3113: real time      3.3201
    CHARGE:  cpu time      0.1887: real time      0.1893
    --------------------------------------------
      LOOP:  cpu time      7.7267: real time      7.7476

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1583395E-03  (-0.4708315E-03)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3580612 magnetization      -0.0455545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05952059
  Ewald energy   TEWEN  =     -3501.73221907
  -Hartree energ DENC   =    -65942.04487292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48554335
  PAW double counting   =     84554.49482362   -91988.68060246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.87642840
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01739370 eV

  energy without entropy =    -1009.01739370  energy(sigma->0) =    -1009.01739370


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




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


    POTLOK:  cpu time      0.5490: real time      0.5505
    SETDIJ:  cpu time      1.8639: real time      1.8686
    TRIAL :  cpu time      1.8534: real time      1.8589
    CORREC:  cpu time      3.2813: real time      3.2900
    CHARGE:  cpu time      0.1899: real time      0.1904
    --------------------------------------------
      LOOP:  cpu time      7.7389: real time      7.7597

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4721960E-03  (-0.1400866E-03)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3579131 magnetization      -0.0454587

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05952059
  Ewald energy   TEWEN  =     -3501.73221907
  -Hartree energ DENC   =    -65942.01581289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48806140
  PAW double counting   =     84554.51565468   -91988.72475984
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.88515236
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01786589 eV

  energy without entropy =    -1009.01786589  energy(sigma->0) =    -1009.01786589


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




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


    POTLOK:  cpu time      0.4591: real time      0.4603
    SETDIJ:  cpu time      1.8668: real time      1.8715
    TRIAL :  cpu time      1.9212: real time      1.9266
    CORREC:  cpu time      3.2870: real time      3.2959
    CHARGE:  cpu time      0.1633: real time      0.1637
    --------------------------------------------
      LOOP:  cpu time      7.6981: real time      7.7193

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1395646E-03  (-0.3047351E-03)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3581339 magnetization      -0.0452171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05952059
  Ewald energy   TEWEN  =     -3501.73221907
  -Hartree energ DENC   =    -65941.95372196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48660856
  PAW double counting   =     84554.49851074   -91988.69184809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.96169782
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01800546 eV

  energy without entropy =    -1009.01800546  energy(sigma->0) =    -1009.01800546


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




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4475: real time      0.4487
    SETDIJ:  cpu time      1.9291: real time      1.9339
    TRIAL :  cpu time      1.8960: real time      1.9015
    CORREC:  cpu time      3.2804: real time      3.2926
    CHARGE:  cpu time      0.1791: real time      0.1796
    --------------------------------------------
      LOOP:  cpu time      7.7327: real time      7.7574

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3063300E-03  (-0.1647385E-03)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3583938 magnetization      -0.0452632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05952059
  Ewald energy   TEWEN  =     -3501.73221907
  -Hartree energ DENC   =    -65941.90704922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48705693
  PAW double counting   =     84554.55357979   -91988.75509771
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.00094470
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01831179 eV

  energy without entropy =    -1009.01831179  energy(sigma->0) =    -1009.01831179


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4486: real time      0.4496
    SETDIJ:  cpu time      1.8644: real time      1.8690
    TRIAL :  cpu time      2.0443: real time      2.0544
    CORREC:  cpu time      3.2837: real time      3.2922
    CHARGE:  cpu time      0.1586: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      7.8003: real time      7.8254

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1529425E-03  (-0.4728418E-04)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3582455 magnetization      -0.0453717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05952059
  Ewald energy   TEWEN  =     -3501.73221907
  -Hartree energ DENC   =    -65941.90713811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48899072
  PAW double counting   =     84554.54652358   -91988.75994415
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.99103989
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01846473 eV

  energy without entropy =    -1009.01846473  energy(sigma->0) =    -1009.01846473


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5115: real time      0.5128
    SETDIJ:  cpu time      1.8544: real time      1.8590
    TRIAL :  cpu time      1.8691: real time      1.8744
    CORREC:  cpu time      3.2765: real time      3.2851
    CHARGE:  cpu time      0.1757: real time      0.1761
    --------------------------------------------
      LOOP:  cpu time      7.6882: real time      7.7089

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4885861E-04  (-0.3727449E-04)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3581063 magnetization      -0.0455630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05952059
  Ewald energy   TEWEN  =     -3501.73221907
  -Hartree energ DENC   =    -65941.86842026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48821736
  PAW double counting   =     84554.48744906   -91988.68395530
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.04594756
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01851359 eV

  energy without entropy =    -1009.01851359  energy(sigma->0) =    -1009.01851359


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4550: real time      0.4562
    SETDIJ:  cpu time      1.8894: real time      1.8942
    TRIAL :  cpu time      1.8526: real time      1.8578
    CORREC:  cpu time      3.3356: real time      3.3445
    CHARGE:  cpu time      0.1652: real time      0.1656
    --------------------------------------------
      LOOP:  cpu time      7.6988: real time      7.7197

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3582306E-04  (-0.4333003E-04)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3580802 magnetization      -0.0456904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05952059
  Ewald energy   TEWEN  =     -3501.73221907
  -Hartree energ DENC   =    -65941.85730841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48782456
  PAW double counting   =     84554.47471853   -91988.66474411
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.06318310
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01854941 eV

  energy without entropy =    -1009.01854941  energy(sigma->0) =    -1009.01854941


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




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


    POTLOK:  cpu time      0.4721: real time      0.4734
    SETDIJ:  cpu time      1.8731: real time      1.8777
    TRIAL :  cpu time      1.8897: real time      1.8952
    CORREC:  cpu time      3.2598: real time      3.2686
    CHARGE:  cpu time      0.1585: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      7.6545: real time      7.6753

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4336814E-04  (-0.1379894E-04)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3579705 magnetization      -0.0455450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05952059
  Ewald energy   TEWEN  =     -3501.73221907
  -Hartree energ DENC   =    -65941.88557095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48832025
  PAW double counting   =     84554.51470760   -91988.71488012
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.02531269
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01859278 eV

  energy without entropy =    -1009.01859278  energy(sigma->0) =    -1009.01859278


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4601: real time      0.4614
    SETDIJ:  cpu time      1.8677: real time      1.8723
    TRIAL :  cpu time      1.9795: real time      1.9852
    CORREC:  cpu time      3.3313: real time      3.3401
    CHARGE:  cpu time      0.1678: real time      0.1683
    --------------------------------------------
      LOOP:  cpu time      7.8074: real time      7.8286

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1407445E-04  (-0.1824725E-04)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3580495 magnetization      -0.0452729

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05952059
  Ewald energy   TEWEN  =     -3501.73221907
  -Hartree energ DENC   =    -65941.86644175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48732894
  PAW double counting   =     84554.48698370   -91988.67743882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.05318205
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01860686 eV

  energy without entropy =    -1009.01860686  energy(sigma->0) =    -1009.01860686


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




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4497: real time      0.4508
    SETDIJ:  cpu time      1.8507: real time      1.8553
    TRIAL :  cpu time      1.9737: real time      1.9794
    CORREC:  cpu time      3.3576: real time      3.3664
    CHARGE:  cpu time      0.1689: real time      0.1694
    --------------------------------------------
      LOOP:  cpu time      7.8015: real time      7.8226

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1865438E-04  (-0.1457921E-04)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3582664 magnetization      -0.0452757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05952059
  Ewald energy   TEWEN  =     -3501.73221907
  -Hartree energ DENC   =    -65941.87070208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48719685
  PAW double counting   =     84554.47284725   -91988.66720473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.04490592
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01862551 eV

  energy without entropy =    -1009.01862551  energy(sigma->0) =    -1009.01862551


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




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4468: real time      0.4481
    SETDIJ:  cpu time      1.8629: real time      1.8675
    TRIAL :  cpu time      2.0180: real time      2.0240
    CORREC:  cpu time      3.3408: real time      3.3494
    CHARGE:  cpu time      0.1524: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time      7.8222: real time      7.8431

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1461346E-04  (-0.2061130E-04)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3579090 magnetization      -0.0456923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05952059
  Ewald energy   TEWEN  =     -3501.73221907
  -Hartree energ DENC   =    -65941.90688979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48816933
  PAW double counting   =     84554.50175793   -91988.71289524
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.99292549
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01864012 eV

  energy without entropy =    -1009.01864012  energy(sigma->0) =    -1009.01864012


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




--------------------------------------- Iteration      9(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4473: real time      0.4485
    SETDIJ:  cpu time      1.8829: real time      1.8878
    TRIAL :  cpu time      1.9175: real time      1.9261
    CORREC:  cpu time      3.2709: real time      3.2798
    CHARGE:  cpu time      0.1529: real time      0.1534
    --------------------------------------------
      LOOP:  cpu time      7.6728: real time      7.6970

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3237680E-04  (-0.3390022E-04)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3582783 magnetization      -0.0455813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05952059
  Ewald energy   TEWEN  =     -3501.73221907
  -Hartree energ DENC   =    -65941.85547171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48498884
  PAW double counting   =     84554.41791538   -91988.58985562
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.08032775
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01860775 eV

  energy without entropy =    -1009.01860775  energy(sigma->0) =    -1009.01860775


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




--------------------------------------- Iteration      9(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4515: real time      0.4526
    SETDIJ:  cpu time      1.8699: real time      1.8746
    TRIAL :  cpu time      1.9866: real time      1.9920
    CORREC:  cpu time      3.2579: real time      3.2667
    CHARGE:  cpu time      0.1522: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      7.7193: real time      7.7399

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3344550E-04  (-0.1395669E-04)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3581555 magnetization      -0.0454436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05952059
  Ewald energy   TEWEN  =     -3501.73221907
  -Hartree energ DENC   =    -65941.93508650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48815119
  PAW double counting   =     84554.50563920   -91988.71575876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.96572944
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01864119 eV

  energy without entropy =    -1009.01864119  energy(sigma->0) =    -1009.01864119


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




--------------------------------------- Iteration      9(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4467: real time      0.4479
    SETDIJ:  cpu time      1.8919: real time      1.8966
    TRIAL :  cpu time      1.9401: real time      1.9456
    CORREC:  cpu time      3.2897: real time      3.2983
    CHARGE:  cpu time      0.1528: real time      0.1532
    --------------------------------------------
      LOOP:  cpu time      7.7221: real time      7.7430

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1407998E-04  (-0.5458364E-05)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3579839 magnetization      -0.0453996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05952059
  Ewald energy   TEWEN  =     -3501.73221907
  -Hartree energ DENC   =    -65941.92450741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48785745
  PAW double counting   =     84554.49226326   -91988.69458246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.98382923
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01865527 eV

  energy without entropy =    -1009.01865527  energy(sigma->0) =    -1009.01865527


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




--------------------------------------- Iteration      9(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4488: real time      0.4500
    SETDIJ:  cpu time      1.8564: real time      1.8610
    TRIAL :  cpu time      1.9459: real time      1.9515
    CORREC:  cpu time      3.2820: real time      3.2904
    EDDIAG:  cpu time      0.5002: real time      0.5016
    CHARGE:  cpu time      0.1503: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      8.1844: real time      8.2064

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5650931E-05  (-0.2341776E-05)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3580535 magnetization      -0.0454104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05952059
  Ewald energy   TEWEN  =     -3501.73221907
  -Hartree energ DENC   =    -65941.89927820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48696086
  PAW double counting   =     84554.46805976   -91988.65638912
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.02215734
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01866092 eV

  energy without entropy =    -1009.01866092  energy(sigma->0) =    -1009.01866092


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


  average scaling for gradient   0.2833


 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 -85.7402       2 -53.8095       3 -54.3161       4 -54.2215       5 -53.8606
       6 -51.8352       7 -51.9702       8 -51.9430       9 -52.2121      10-105.9925
      11-105.8878      12-105.3788      13-105.9146      14-105.4163      15-106.0228
      16-104.8974      17-105.6385      18-105.5146      19-105.6935      20-105.6464
      21-105.3560      22-105.2373      23-105.6626      24 -84.9553      25 -85.4713
      26 -85.1992      27 -86.0770      28 -85.4235      29 -85.3131      30 -85.0316
      31 -85.2306      32 -86.0691      33 -85.5809      34 -84.8821      35 -85.3306
      36 -85.0019      37 -85.4137      38-125.3545      39-125.4726      40-126.2027
      41-123.6081      42-125.3957      43-126.8870      44-125.2149      45-125.5777
      46-125.2881      47-125.6306      48-125.4714      49-124.0017      50-123.9549
      51-126.8469      52-124.5791      53-125.5587      54-125.2564      55-126.3183
      56-125.1599      57-125.5465      58-125.3424      59-123.7533      60-125.4142
      61-126.7574      62-123.8175      63-126.2734      64-125.3448      65-123.6677
      66-126.2364      67-123.8336      68-125.3099      69-125.4452      70-126.7904
      71-125.3499      72-125.0390      73-125.6470      74-125.1025      75-125.4821
      76-125.3130      77-125.0793      78-125.9417      79-125.9398      80-125.0338
      81-125.6661      82-125.6419      83-125.3796      84-125.2234      85-125.5934
      86-125.1538      87-125.0396      88-125.0952      89-125.2431      90-125.2886
      91-125.3959      92-125.3405      93-126.5833      94-125.1787      95-123.8188
      96-125.9238      97-125.4312      98-125.3229      99-124.0124     100-126.3279
     101-123.7243     102-126.2661     103-123.8228     104-125.3187     105-125.3008
     106-126.6762     107-125.9144     108-125.4437     109-125.3881
 
 
 
 E-fermi :   1.7040     XC(G=0):  -6.5022     alpha+bet : -5.9105

 Fermi energy:         1.7040463003

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2660      1.00000
      2    -140.1673      1.00000
      3    -139.8057      1.00000
      4    -139.7536      1.00000
      5    -138.1516      1.00000
      6    -137.9053      1.00000
      7    -137.8768      1.00000
      8    -137.7701      1.00000
      9    -112.9958      1.00000
     10    -106.8468      1.00000
     11    -106.8171      1.00000
     12    -106.7385      1.00000
     13    -106.7115      1.00000
     14    -106.5155      1.00000
     15    -106.4866      1.00000
     16    -106.4701      1.00000
     17    -106.4629      1.00000
     18    -106.3399      1.00000
     19    -106.2384      1.00000
     20    -106.2023      1.00000
     21    -106.1790      1.00000
     22    -106.0609      1.00000
     23    -105.7223      1.00000
     24     -94.5157      1.00000
     25     -94.4939      1.00000
     26     -94.4394      1.00000
     27     -94.4197      1.00000
     28     -94.4009      1.00000
     29     -94.3369      1.00000
     30     -94.0476      1.00000
     31     -94.0351      1.00000
     32     -93.9966      1.00000
     33     -93.9861      1.00000
     34     -93.9854      1.00000
     35     -93.9340      1.00000
     36     -92.4046      1.00000
     37     -92.3612      1.00000
     38     -92.3309      1.00000
     39     -92.1541      1.00000
     40     -92.1238      1.00000
     41     -92.1113      1.00000
     42     -92.0959      1.00000
     43     -92.0831      1.00000
     44     -92.0720      1.00000
     45     -92.0286      1.00000
     46     -91.9672      1.00000
     47     -91.9618      1.00000
     48     -68.9324      1.00000
     49     -68.8836      1.00000
     50     -68.8641      1.00000
     51     -66.5868      1.00000
     52     -66.5755      1.00000
     53     -66.5652      1.00000
     54     -66.5564      1.00000
     55     -66.5448      1.00000
     56     -66.5368      1.00000
     57     -66.4803      1.00000
     58     -66.4696      1.00000
     59     -66.4523      1.00000
     60     -66.4522      1.00000
     61     -66.4451      1.00000
     62     -66.4240      1.00000
     63     -66.2716      1.00000
     64     -66.2477      1.00000
     65     -66.2373      1.00000
     66     -66.2285      1.00000
     67     -66.2272      1.00000
     68     -66.2160      1.00000
     69     -66.2147      1.00000
     70     -66.2034      1.00000
     71     -66.2007      1.00000
     72     -66.1796      1.00000
     73     -66.1681      1.00000
     74     -66.1541      1.00000
     75     -66.0946      1.00000
     76     -66.0743      1.00000
     77     -66.0347      1.00000
     78     -65.9930      1.00000
     79     -65.9770      1.00000
     80     -65.9608      1.00000
     81     -65.9394      1.00000
     82     -65.9346      1.00000
     83     -65.9331      1.00000
     84     -65.9134      1.00000
     85     -65.8929      1.00000
     86     -65.8754      1.00000
     87     -65.8261      1.00000
     88     -65.7918      1.00000
     89     -65.7509      1.00000
     90     -65.4893      1.00000
     91     -65.4499      1.00000
     92     -65.4108      1.00000
     93     -25.6710      1.00000
     94     -25.3484      1.00000
     95     -25.0014      1.00000
     96     -24.9784      1.00000
     97     -24.9276      1.00000
     98     -24.8555      1.00000
     99     -24.7065      1.00000
    100     -24.6368      1.00000
    101     -24.5980      1.00000
    102     -24.4959      1.00000
    103     -24.3088      1.00000
    104     -24.2908      1.00000
    105     -24.2177      1.00000
    106     -24.1625      1.00000
    107     -23.9332      1.00000
    108     -23.3464      1.00000
    109     -23.3155      1.00000
    110     -23.1762      1.00000
    111     -23.1105      1.00000
    112     -22.9295      1.00000
    113     -22.9146      1.00000
    114     -22.8250      1.00000
    115     -22.6534      1.00000
    116     -22.6488      1.00000
    117     -22.6005      1.00000
    118     -22.5471      1.00000
    119     -22.5323      1.00000
    120     -22.4444      1.00000
    121     -22.3910      1.00000
    122     -22.3377      1.00000
    123     -22.3109      1.00000
    124     -22.2767      1.00000
    125     -22.2658      1.00000
    126     -22.2256      1.00000
    127     -22.1792      1.00000
    128     -22.1693      1.00000
    129     -22.1320      1.00000
    130     -22.1031      1.00000
    131     -22.0987      1.00000
    132     -22.0297      1.00000
    133     -22.0259      1.00000
    134     -22.0017      1.00000
    135     -21.9789      1.00000
    136     -21.9533      1.00000
    137     -21.9354      1.00000
    138     -21.9158      1.00000
    139     -21.9083      1.00000
    140     -21.8966      1.00000
    141     -21.8906      1.00000
    142     -21.8691      1.00000
    143     -21.8519      1.00000
    144     -21.8227      1.00000
    145     -21.7955      1.00000
    146     -21.7710      1.00000
    147     -21.7574      1.00000
    148     -21.7532      1.00000
    149     -21.7355      1.00000
    150     -21.7123      1.00000
    151     -21.6735      1.00000
    152     -21.6343      1.00000
    153     -21.0352      1.00000
    154     -20.7722      1.00000
    155     -20.7440      1.00000
    156     -20.5753      1.00000
    157     -20.3354      1.00000
    158     -20.0656      1.00000
    159     -20.0555      1.00000
    160     -20.0343      1.00000
    161     -20.0160      1.00000
    162     -20.0018      1.00000
    163     -19.8604      1.00000
    164     -19.7318      1.00000
    165     -14.1153      1.00000
    166     -13.3036      1.00000
    167     -13.2616      1.00000
    168     -13.1750      1.00000
    169     -13.0255      1.00000
    170     -12.5989      1.00000
    171     -12.1872      1.00000
    172     -12.1774      1.00000
    173     -12.0944      1.00000
    174     -12.0453      1.00000
    175     -11.8324      1.00000
    176     -11.7789      1.00000
    177     -11.7566      1.00000
    178     -11.5200      1.00000
    179     -11.3885      1.00000
    180     -10.8242      1.00000
    181     -10.8171      1.00000
    182     -10.7618      1.00000
    183     -10.7089      1.00000
    184     -10.4514      1.00000
    185     -10.2986      1.00000
    186     -10.2481      1.00000
    187     -10.1808      1.00000
    188     -10.1592      1.00000
    189     -10.0995      1.00000
    190     -10.0194      1.00000
    191      -9.9280      1.00000
    192      -9.8919      1.00000
    193      -9.8097      1.00000
    194      -9.7710      1.00000
    195      -9.6871      1.00000
    196      -9.6537      1.00000
    197      -9.5442      1.00000
    198      -9.5016      1.00000
    199      -9.4126      1.00000
    200      -9.3650      1.00000
    201      -9.3257      1.00000
    202      -9.2753      1.00000
    203      -9.1322      1.00000
    204      -9.1219      1.00000
    205      -9.0748      1.00000
    206      -9.0537      1.00000
    207      -8.9794      1.00000
    208      -8.9258      1.00000
    209      -8.8964      1.00000
    210      -8.8777      1.00000
    211      -8.8593      1.00000
    212      -8.8083      1.00000
    213      -8.7892      1.00000
    214      -8.7721      1.00000
    215      -8.7268      1.00000
    216      -8.6557      1.00000
    217      -8.6119      1.00000
    218      -8.5780      1.00000
    219      -8.5178      1.00000
    220      -8.4836      1.00000
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    519       9.8818      0.00000
    520      10.0234      0.00000
 Fermi energy:         1.7040463003

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2659      1.00000
      2    -140.1673      1.00000
      3    -139.8054      1.00000
      4    -139.7547      1.00000
      5    -138.1518      1.00000
      6    -137.9051      1.00000
      7    -137.8774      1.00000
      8    -137.7701      1.00000
      9    -113.1197      1.00000
     10    -106.8468      1.00000
     11    -106.8171      1.00000
     12    -106.7385      1.00000
     13    -106.7115      1.00000
     14    -106.5155      1.00000
     15    -106.4866      1.00000
     16    -106.4702      1.00000
     17    -106.4630      1.00000
     18    -106.3400      1.00000
     19    -106.2384      1.00000
     20    -106.2023      1.00000
     21    -106.1790      1.00000
     22    -106.0612      1.00000
     23    -105.7223      1.00000
     24     -94.5157      1.00000
     25     -94.4940      1.00000
     26     -94.4394      1.00000
     27     -94.4198      1.00000
     28     -94.4009      1.00000
     29     -94.3369      1.00000
     30     -94.0477      1.00000
     31     -94.0353      1.00000
     32     -93.9964      1.00000
     33     -93.9859      1.00000
     34     -93.9854      1.00000
     35     -93.9337      1.00000
     36     -92.4054      1.00000
     37     -92.3613      1.00000
     38     -92.3313      1.00000
     39     -92.1541      1.00000
     40     -92.1237      1.00000
     41     -92.1113      1.00000
     42     -92.0960      1.00000
     43     -92.0829      1.00000
     44     -92.0721      1.00000
     45     -92.0286      1.00000
     46     -91.9672      1.00000
     47     -91.9618      1.00000
     48     -69.0865      1.00000
     49     -69.0145      1.00000
     50     -68.9832      1.00000
     51     -66.5869      1.00000
     52     -66.5755      1.00000
     53     -66.5652      1.00000
     54     -66.5564      1.00000
     55     -66.5448      1.00000
     56     -66.5368      1.00000
     57     -66.4803      1.00000
     58     -66.4696      1.00000
     59     -66.4523      1.00000
     60     -66.4522      1.00000
     61     -66.4451      1.00000
     62     -66.4240      1.00000
     63     -66.2716      1.00000
     64     -66.2477      1.00000
     65     -66.2373      1.00000
     66     -66.2285      1.00000
     67     -66.2272      1.00000
     68     -66.2160      1.00000
     69     -66.2147      1.00000
     70     -66.2035      1.00000
     71     -66.2007      1.00000
     72     -66.1796      1.00000
     73     -66.1682      1.00000
     74     -66.1541      1.00000
     75     -66.0947      1.00000
     76     -66.0744      1.00000
     77     -66.0347      1.00000
     78     -65.9930      1.00000
     79     -65.9770      1.00000
     80     -65.9608      1.00000
     81     -65.9394      1.00000
     82     -65.9346      1.00000
     83     -65.9331      1.00000
     84     -65.9134      1.00000
     85     -65.8929      1.00000
     86     -65.8754      1.00000
     87     -65.8265      1.00000
     88     -65.7925      1.00000
     89     -65.7512      1.00000
     90     -65.4893      1.00000
     91     -65.4499      1.00000
     92     -65.4108      1.00000
     93     -25.6726      1.00000
     94     -25.3499      1.00000
     95     -25.0018      1.00000
     96     -24.9789      1.00000
     97     -24.9276      1.00000
     98     -24.8557      1.00000
     99     -24.7076      1.00000
    100     -24.6371      1.00000
    101     -24.5995      1.00000
    102     -24.4961      1.00000
    103     -24.3089      1.00000
    104     -24.2909      1.00000
    105     -24.2178      1.00000
    106     -24.1625      1.00000
    107     -23.9350      1.00000
    108     -23.3482      1.00000
    109     -23.3171      1.00000
    110     -23.1771      1.00000
    111     -23.1106      1.00000
    112     -22.9306      1.00000
    113     -22.9165      1.00000
    114     -22.8253      1.00000
    115     -22.6537      1.00000
    116     -22.6514      1.00000
    117     -22.6010      1.00000
    118     -22.5478      1.00000
    119     -22.5333      1.00000
    120     -22.4445      1.00000
    121     -22.3912      1.00000
    122     -22.3394      1.00000
    123     -22.3142      1.00000
    124     -22.2791      1.00000
    125     -22.2682      1.00000
    126     -22.2257      1.00000
    127     -22.1794      1.00000
    128     -22.1694      1.00000
    129     -22.1321      1.00000
    130     -22.1048      1.00000
    131     -22.1020      1.00000
    132     -22.0299      1.00000
    133     -22.0262      1.00000
    134     -22.0020      1.00000
    135     -21.9793      1.00000
    136     -21.9534      1.00000
    137     -21.9361      1.00000
    138     -21.9167      1.00000
    139     -21.9106      1.00000
    140     -21.8975      1.00000
    141     -21.8906      1.00000
    142     -21.8694      1.00000
    143     -21.8520      1.00000
    144     -21.8227      1.00000
    145     -21.7955      1.00000
    146     -21.7712      1.00000
    147     -21.7574      1.00000
    148     -21.7533      1.00000
    149     -21.7355      1.00000
    150     -21.7123      1.00000
    151     -21.6735      1.00000
    152     -21.6343      1.00000
    153     -21.0866      1.00000
    154     -20.7724      1.00000
    155     -20.7442      1.00000
    156     -20.5768      1.00000
    157     -20.3670      1.00000
    158     -20.0657      1.00000
    159     -20.0595      1.00000
    160     -20.0343      1.00000
    161     -20.0163      1.00000
    162     -20.0022      1.00000
    163     -19.8623      1.00000
    164     -19.7332      1.00000
    165     -14.1168      1.00000
    166     -13.3044      1.00000
    167     -13.2622      1.00000
    168     -13.1755      1.00000
    169     -13.0274      1.00000
    170     -12.5997      1.00000
    171     -12.1880      1.00000
    172     -12.1779      1.00000
    173     -12.0947      1.00000
    174     -12.0459      1.00000
    175     -11.8332      1.00000
    176     -11.7791      1.00000
    177     -11.7568      1.00000
    178     -11.5203      1.00000
    179     -11.3886      1.00000
    180     -10.8260      1.00000
    181     -10.8183      1.00000
    182     -10.7624      1.00000
    183     -10.7096      1.00000
    184     -10.4528      1.00000
    185     -10.2997      1.00000
    186     -10.2497      1.00000
    187     -10.1814      1.00000
    188     -10.1602      1.00000
    189     -10.1009      1.00000
    190     -10.0205      1.00000
    191      -9.9285      1.00000
    192      -9.8930      1.00000
    193      -9.8112      1.00000
    194      -9.7721      1.00000
    195      -9.6884      1.00000
    196      -9.6545      1.00000
    197      -9.5453      1.00000
    198      -9.5020      1.00000
    199      -9.4138      1.00000
    200      -9.3654      1.00000
    201      -9.3276      1.00000
    202      -9.2760      1.00000
    203      -9.1331      1.00000
    204      -9.1223      1.00000
    205      -9.0755      1.00000
    206      -9.0544      1.00000
    207      -8.9796      1.00000
    208      -8.9265      1.00000
    209      -8.8965      1.00000
    210      -8.8779      1.00000
    211      -8.8594      1.00000
    212      -8.8085      1.00000
    213      -8.7906      1.00000
    214      -8.7724      1.00000
    215      -8.7270      1.00000
    216      -8.6568      1.00000
    217      -8.6128      1.00000
    218      -8.5791      1.00000
    219      -8.5182      1.00000
    220      -8.4838      1.00000
    221      -8.4239      1.00000
    222      -8.3991      1.00000
    223      -8.2903      1.00000
    224      -8.2198      1.00000
    225      -7.9745      1.00000
    226      -7.8044      1.00000
    227      -7.6352      1.00000
    228      -7.6029      1.00000
    229      -7.4552      1.00000
    230      -7.4285      1.00000
    231      -7.3790      1.00000
    232      -7.2641      1.00000
    233      -7.1724      1.00000
    234      -7.1273      1.00000
    235      -7.0638      1.00000
    236      -7.0389      1.00000
    237      -6.9919      1.00000
    238      -6.9543      1.00000
    239      -6.8611      1.00000
    240      -6.8282      1.00000
    241      -6.7832      1.00000
    242      -6.7333      1.00000
    243      -6.6784      1.00000
    244      -6.6366      1.00000
    245      -6.6113      1.00000
    246      -6.5797      1.00000
    247      -6.5684      1.00000
    248      -6.5627      1.00000
    249      -6.5375      1.00000
    250      -6.5040      1.00000
    251      -6.4857      1.00000
    252      -6.4725      1.00000
    253      -6.4560      1.00000
    254      -6.4407      1.00000
    255      -6.3871      1.00000
    256      -6.3791      1.00000
    257      -6.3511      1.00000
    258      -6.3121      1.00000
    259      -6.3057      1.00000
    260      -6.2743      1.00000
    261      -6.2627      1.00000
    262      -6.2171      1.00000
    263      -6.2112      1.00000
    264      -6.1316      1.00000
    265      -6.0998      1.00000
    266      -6.0522      1.00000
    267      -5.9679      1.00000
    268      -5.8964      1.00000
    269      -5.8632      1.00000
    270      -5.8485      1.00000
    271      -5.8321      1.00000
    272      -5.8170      1.00000
    273      -5.8102      1.00000
    274      -5.7808      1.00000
    275      -5.7359      1.00000
    276      -5.6901      1.00000
    277      -5.6763      1.00000
    278      -5.5685      1.00000
    279      -5.5586      1.00000
    280      -5.5114      1.00000
    281      -5.4996      1.00000
    282      -5.4731      1.00000
    283      -5.4187      1.00000
    284      -5.4112      1.00000
    285      -5.3902      1.00000
    286      -5.3658      1.00000
    287      -5.3536      1.00000
    288      -5.3484      1.00000
    289      -5.3299      1.00000
    290      -5.3134      1.00000
    291      -5.2829      1.00000
    292      -5.2533      1.00000
    293      -5.2303      1.00000
    294      -5.2072      1.00000
    295      -5.1773      1.00000
    296      -5.1515      1.00000
    297      -5.1466      1.00000
    298      -5.1231      1.00000
    299      -5.1121      1.00000
    300      -5.1002      1.00000
    301      -5.0923      1.00000
    302      -5.0755      1.00000
    303      -5.0609      1.00000
    304      -5.0549      1.00000
    305      -5.0294      1.00000
    306      -4.9853      1.00000
    307      -4.9794      1.00000
    308      -4.9637      1.00000
    309      -4.9277      1.00000
    310      -4.8981      1.00000
    311      -4.8668      1.00000
    312      -4.7413      1.00000
    313      -4.7362      1.00000
    314      -4.7067      1.00000
    315      -4.6932      1.00000
    316      -4.6628      1.00000
    317      -4.6568      1.00000
    318      -4.6257      1.00000
    319      -4.5823      1.00000
    320      -4.5124      1.00000
    321      -4.4857      1.00000
    322      -4.3898      1.00000
    323      -4.3730      1.00000
    324      -4.3384      1.00000
    325      -4.3302      1.00000
    326      -4.3003      1.00000
    327      -4.2809      1.00000
    328      -4.2417      1.00000
    329      -4.2352      1.00000
    330      -4.1963      1.00000
    331      -4.1878      1.00000
    332      -4.1458      1.00000
    333      -4.1226      1.00000
    334      -4.1052      1.00000
    335      -4.0833      1.00000
    336      -4.0645      1.00000
    337      -4.0458      1.00000
    338      -4.0369      1.00000
    339      -4.0150      1.00000
    340      -3.9874      1.00000
    341      -3.9729      1.00000
    342      -3.9631      1.00000
    343      -3.9417      1.00000
    344      -3.9272      1.00000
    345      -3.8992      1.00000
    346      -3.8817      1.00000
    347      -3.8749      1.00000
    348      -3.8360      1.00000
    349      -3.8263      1.00000
    350      -3.7942      1.00000
    351      -3.7740      1.00000
    352      -3.7568      1.00000
    353      -3.7263      1.00000
    354      -3.7205      1.00000
    355      -3.6938      1.00000
    356      -3.6461      1.00000
    357      -3.6297      1.00000
    358      -3.6005      1.00000
    359      -3.5774      1.00000
    360      -3.5179      1.00000
    361      -3.4632      1.00000
    362      -3.4487      1.00000
    363      -3.4079      1.00000
    364      -3.3813      1.00000
    365      -3.3706      1.00000
    366      -3.3323      1.00000
    367      -3.3058      1.00000
    368      -3.2865      1.00000
    369      -3.2408      1.00000
    370      -3.0762      1.00000
    371      -2.8928      1.00000
    372      -2.8589      1.00000
    373      -2.8234      1.00000
    374      -2.7950      1.00000
    375      -2.7801      1.00000
    376      -2.7105      1.00000
    377      -2.6347      1.00000
    378      -2.6071      1.00000
    379      -2.5763      1.00000
    380      -2.3088      1.00000
    381       0.3265      1.00000
    382       0.3455      1.00000
    383       0.3574      1.00000
    384       0.3838      1.00000
    385       0.4197      1.00000
    386       1.4390      1.00000
    387       3.3567      0.00000
    388       4.0232      0.00000
    389       4.1145      0.00000
    390       4.4320      0.00000
    391       4.5130      0.00000
    392       4.6425      0.00000
    393       4.7619      0.00000
    394       4.9134      0.00000
    395       5.0127      0.00000
    396       5.1479      0.00000
    397       5.1799      0.00000
    398       5.2705      0.00000
    399       5.3694      0.00000
    400       5.4218      0.00000
    401       5.4688      0.00000
    402       5.4959      0.00000
    403       5.5201      0.00000
    404       5.6142      0.00000
    405       5.6304      0.00000
    406       5.7092      0.00000
    407       5.8990      0.00000
    408       5.9589      0.00000
    409       6.0561      0.00000
    410       6.1465      0.00000
    411       6.1964      0.00000
    412       6.2224      0.00000
    413       6.2770      0.00000
    414       6.3105      0.00000
    415       6.3541      0.00000
    416       6.3780      0.00000
    417       6.4578      0.00000
    418       6.4947      0.00000
    419       6.5666      0.00000
    420       6.5860      0.00000
    421       6.6457      0.00000
    422       6.6707      0.00000
    423       6.6974      0.00000
    424       6.7204      0.00000
    425       6.7391      0.00000
    426       6.7518      0.00000
    427       6.7740      0.00000
    428       6.8228      0.00000
    429       6.8451      0.00000
    430       6.8573      0.00000
    431       6.8645      0.00000
    432       6.8932      0.00000
    433       6.9043      0.00000
    434       6.9366      0.00000
    435       6.9564      0.00000
    436       6.9841      0.00000
    437       6.9924      0.00000
    438       7.0653      0.00000
    439       7.0748      0.00000
    440       7.1001      0.00000
    441       7.1144      0.00000
    442       7.1199      0.00000
    443       7.1590      0.00000
    444       7.2020      0.00000
    445       7.2192      0.00000
    446       7.2828      0.00000
    447       7.2950      0.00000
    448       7.3152      0.00000
    449       7.3772      0.00000
    450       7.3840      0.00000
    451       7.4180      0.00000
    452       7.4643      0.00000
    453       7.4794      0.00000
    454       7.5135      0.00000
    455       7.5265      0.00000
    456       7.5652      0.00000
    457       7.6024      0.00000
    458       7.6162      0.00000
    459       7.6711      0.00000
    460       7.6780      0.00000
    461       7.6933      0.00000
    462       7.7107      0.00000
    463       7.7238      0.00000
    464       7.7344      0.00000
    465       7.7627      0.00000
    466       7.7937      0.00000
    467       7.8269      0.00000
    468       7.8547      0.00000
    469       7.8901      0.00000
    470       7.9129      0.00000
    471       7.9222      0.00000
    472       7.9620      0.00000
    473       8.0239      0.00000
    474       8.0394      0.00000
    475       8.0689      0.00000
    476       8.0988      0.00000
    477       8.1144      0.00000
    478       8.1394      0.00000
    479       8.2118      0.00000
    480       8.2253      0.00000
    481       8.2492      0.00000
    482       8.2574      0.00000
    483       8.3004      0.00000
    484       8.3323      0.00000
    485       8.3351      0.00000
    486       8.4091      0.00000
    487       8.4516      0.00000
    488       8.4924      0.00000
    489       8.5137      0.00000
    490       8.5557      0.00000
    491       8.6179      0.00000
    492       8.6521      0.00000
    493       8.6675      0.00000
    494       8.7335      0.00000
    495       8.7724      0.00000
    496       8.8071      0.00000
    497       8.8306      0.00000
    498       8.8646      0.00000
    499       8.8998      0.00000
    500       8.9141      0.00000
    501       8.9658      0.00000
    502       9.0231      0.00000
    503       9.0653      0.00000
    504       9.0889      0.00000
    505       9.1081      0.00000
    506       9.1403      0.00000
    507       9.1871      0.00000
    508       9.2495      0.00000
    509       9.2991      0.00000
    510       9.3419      0.00000
    511       9.4172      0.00000
    512       9.4328      0.00000
    513       9.4884      0.00000
    514       9.5509      0.00000
    515       9.5843      0.00000
    516       9.6356      0.00000
    517       9.7031      0.00000
    518       9.7421      0.00000
    519       9.7996      0.00000
    520       9.9094      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
-79.930  15.854 -16.199   0.009  -0.009   0.027   0.009  -0.009
 15.854   3.755  -6.503  -0.001   0.002  -0.005  -0.001   0.003
-16.199  -6.503  15.853   0.015  -0.036   0.029   0.008  -0.020
  0.009  -0.001   0.015 -72.579   0.002  -0.001 -63.298  -0.004
 -0.009   0.002  -0.036   0.002 -72.572   0.008  -0.004 -63.282
  0.027  -0.005   0.029  -0.001   0.008 -72.573   0.003  -0.003
  0.009  -0.001   0.008 -63.298  -0.004   0.003 -55.253  -0.007
 -0.009   0.003  -0.020  -0.004 -63.282  -0.003  -0.007 -55.231
  0.025  -0.005   0.017   0.003  -0.003 -63.288   0.005  -0.010
  0.009  -0.000  -0.017   8.993   0.050  -0.035   5.378   0.055
 -0.018  -0.003   0.046   0.050   8.891   0.098   0.055   5.264
  0.026   0.001  -0.032  -0.035   0.098   8.937  -0.040   0.108
  0.002   0.019  -0.020   0.008  -0.007   0.006   0.005  -0.006
 -0.002  -0.026   0.030   0.012   0.007  -0.007   0.013   0.005
  0.006   0.023  -0.027   0.004   0.011   0.003   0.004   0.013
  0.001  -0.051   0.059  -0.007   0.022   0.001  -0.006   0.018
  0.005   0.015  -0.018   0.006  -0.006   0.009   0.007  -0.005
  0.028  -0.009  -0.047  -0.009   0.004  -0.003  -0.009   0.003
 -0.039   0.013   0.059  -0.004  -0.006   0.004  -0.002  -0.005
  0.030  -0.011  -0.052  -0.002  -0.003   0.001  -0.001  -0.001
 -0.079   0.026   0.117   0.004  -0.018   0.002   0.003  -0.015
  0.019  -0.007  -0.034  -0.001   0.003  -0.011   0.000   0.002
 -0.055  -0.026   0.013   0.025  -0.005   0.011   0.024  -0.004
  0.076   0.034  -0.017  -0.028   0.017  -0.005  -0.028   0.016
 -0.064  -0.030   0.016  -0.004  -0.033  -0.009  -0.004  -0.033
  0.150   0.066  -0.033  -0.005   0.036  -0.034  -0.004   0.033
 -0.042  -0.020   0.010  -0.012  -0.003   0.027  -0.012  -0.002
  0.003   0.001  -0.003   0.009  -0.007   0.013   0.007  -0.005
 -0.002  -0.002  -0.002  -0.023   0.024  -0.021  -0.016   0.017
  0.001   0.001   0.002   0.015  -0.024   0.007   0.011  -0.017
  0.001   0.000  -0.001   0.007   0.010   0.014   0.005   0.007
  0.003   0.003   0.004   0.007  -0.044   0.024   0.005  -0.031
 -0.002  -0.002  -0.001   0.005   0.018  -0.027   0.004   0.013
  0.000   0.000   0.001  -0.008  -0.002   0.009  -0.006  -0.001
 -0.006  -0.002  -0.003  -0.013   0.020  -0.019  -0.016   0.019
  0.005  -0.002   0.004   0.026  -0.054   0.042   0.035  -0.055
 -0.003   0.002  -0.003  -0.022   0.044  -0.025  -0.027   0.049
 -0.001   0.000  -0.002  -0.005  -0.004  -0.010  -0.009  -0.010
 -0.006   0.003  -0.006  -0.025   0.079  -0.056  -0.023   0.088
  0.005  -0.001   0.004   0.007  -0.043   0.039   0.001  -0.044
 -0.000   0.001  -0.000   0.004   0.005  -0.012   0.009   0.005
 pseudopotential strength for first ion, spin component:           2
-79.961  15.891 -16.199   0.003   0.010   0.014   0.002   0.010
 15.891   3.733  -6.566   0.002  -0.009   0.003   0.003  -0.009
-16.199  -6.566  15.478  -0.003   0.011  -0.004  -0.000   0.004
  0.003   0.002  -0.003 -72.683  -0.013  -0.002 -63.379  -0.012
  0.010  -0.009   0.011  -0.013 -72.659  -0.008  -0.012 -63.357
  0.014   0.003  -0.004  -0.002  -0.008 -72.661  -0.001  -0.008
  0.002   0.003  -0.000 -63.379  -0.012  -0.001 -55.318  -0.011
  0.010  -0.009   0.004  -0.012 -63.357  -0.008  -0.011 -55.299
  0.011   0.004  -0.001  -0.001  -0.008 -63.359  -0.000  -0.007
 -0.012  -0.007   0.022   8.916  -0.002  -0.007   5.298   0.002
  0.038   0.015  -0.045  -0.002   8.921   0.002   0.002   5.294
 -0.014  -0.012   0.031  -0.007   0.002   8.923  -0.009   0.010
 -0.000   0.004   0.010   0.007   0.000   0.000   0.006  -0.001
 -0.017  -0.000  -0.020   0.017  -0.002   0.000   0.014   0.000
  0.010   0.001   0.017  -0.000   0.018  -0.005   0.000   0.014
 -0.012  -0.003  -0.037   0.000   0.005   0.016  -0.001   0.007
  0.013  -0.001   0.013   0.002  -0.000   0.006   0.002  -0.001
  0.014   0.001  -0.032  -0.002  -0.007   0.007  -0.000  -0.005
 -0.001  -0.005   0.043  -0.017   0.010  -0.007  -0.018   0.009
  0.004   0.004  -0.034   0.003  -0.022   0.009   0.001  -0.021
 -0.018  -0.008   0.080  -0.007   0.014  -0.028  -0.005   0.011
 -0.003   0.004  -0.024   0.002  -0.005  -0.000  -0.000  -0.004
 -0.021  -0.014   0.005  -0.008   0.011  -0.016  -0.008   0.011
  0.011   0.018  -0.009   0.022  -0.019   0.011   0.020  -0.019
 -0.011  -0.015   0.006  -0.003   0.029  -0.008  -0.003   0.028
  0.034   0.034  -0.014   0.011  -0.031   0.039   0.011  -0.032
 -0.003  -0.010   0.006  -0.002   0.009  -0.010  -0.002   0.009
  0.004   0.001  -0.011   0.003   0.002   0.003   0.002   0.001
 -0.006  -0.000   0.017  -0.005  -0.001  -0.001  -0.003  -0.002
  0.004   0.000  -0.011   0.003  -0.002  -0.003   0.002  -0.000
  0.001   0.000  -0.003   0.004   0.004   0.005   0.002   0.003
  0.007   0.000  -0.022  -0.003  -0.002  -0.001  -0.002   0.001
 -0.005  -0.000   0.014   0.005  -0.001  -0.004   0.003  -0.001
  0.000   0.000  -0.001  -0.004   0.000   0.003  -0.002   0.000
 -0.006  -0.006  -0.000  -0.008  -0.011  -0.000  -0.008  -0.009
  0.005   0.007   0.002   0.009   0.021  -0.006   0.011   0.016
 -0.003  -0.005  -0.001  -0.008  -0.004   0.017  -0.009  -0.001
 -0.001  -0.002   0.000  -0.011  -0.016  -0.014  -0.011  -0.015
 -0.006  -0.009  -0.002   0.017  -0.015   0.019   0.015  -0.008
  0.005   0.006   0.001  -0.021   0.012   0.002  -0.019   0.009
 -0.000  -0.001   0.000   0.009  -0.003  -0.008   0.009  -0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.000  -0.000   0.001  -0.000   0.000  -0.001  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001
  0.005   1.100  -0.001   0.039  -0.084   0.029  -0.042   0.090  -0.031   0.002  -0.004   0.002  -0.098   0.130  -0.113   0.247
  0.005  -0.001   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  -0.000
  0.000   0.039  -0.001   2.114  -0.205   0.166  -0.139   0.219  -0.177   0.005  -0.005   0.004   0.008   0.002   0.014  -0.038
 -0.000  -0.084   0.002  -0.205   2.528  -0.382   0.219  -0.580   0.408  -0.005   0.016  -0.010  -0.027   0.044  -0.013   0.080
  0.001   0.029  -0.002   0.166  -0.382   2.339  -0.177   0.408  -0.378   0.004  -0.010   0.011   0.050  -0.036   0.028  -0.064
 -0.000  -0.042   0.001  -0.139   0.219  -0.177   0.170  -0.234   0.189  -0.004   0.006  -0.005  -0.009  -0.003  -0.015   0.041
  0.000   0.090  -0.002   0.219  -0.580   0.408  -0.234   0.640  -0.435   0.006  -0.017   0.011   0.029  -0.048   0.014  -0.087
 -0.001  -0.031   0.002  -0.177   0.408  -0.378   0.189  -0.435   0.425  -0.005   0.011  -0.011  -0.054   0.039  -0.031   0.069
 -0.000   0.002  -0.000   0.005  -0.005   0.004  -0.004   0.006  -0.005   0.000  -0.000   0.000  -0.000   0.001   0.001  -0.001
  0.000  -0.004   0.000  -0.005   0.016  -0.010   0.006  -0.017   0.011  -0.000   0.000  -0.000  -0.001   0.001   0.000   0.003
 -0.000   0.002  -0.000   0.004  -0.010   0.011  -0.005   0.011  -0.011   0.000  -0.000   0.000   0.001  -0.001   0.001  -0.002
 -0.000  -0.098   0.000   0.008  -0.027   0.050  -0.009   0.029  -0.054  -0.000  -0.001   0.001   1.994   0.012  -0.013   0.025
  0.000   0.130  -0.000   0.002   0.044  -0.036  -0.003  -0.048   0.039   0.001   0.001  -0.001   0.012   1.983   0.017  -0.040
 -0.000  -0.113   0.000   0.014  -0.013   0.028  -0.015   0.014  -0.031   0.001   0.000   0.001  -0.013   0.017   1.991   0.033
  0.001   0.247  -0.000  -0.038   0.080  -0.064   0.041  -0.087   0.069  -0.001   0.003  -0.002   0.025  -0.040   0.033   1.930
 -0.000  -0.076   0.000   0.036  -0.027   0.012  -0.039   0.030  -0.013   0.002  -0.001   0.000  -0.006   0.011  -0.012   0.023
 -0.000   0.010   0.000  -0.011   0.015  -0.016   0.012  -0.016   0.017  -0.000   0.000  -0.000  -0.010   0.001   0.002  -0.000
  0.000  -0.011  -0.000   0.014  -0.023   0.017  -0.016   0.025  -0.018   0.000  -0.001   0.000   0.001  -0.010  -0.001   0.002
 -0.000   0.008   0.000  -0.005   0.024  -0.011   0.006  -0.027   0.011  -0.000   0.001  -0.000   0.002  -0.001  -0.013  -0.002
  0.001  -0.021  -0.000   0.017  -0.045   0.039  -0.019   0.049  -0.043   0.000  -0.001   0.001  -0.000   0.002  -0.002  -0.008
 -0.000   0.005   0.000  -0.004   0.012  -0.014   0.004  -0.013   0.015  -0.000   0.000  -0.000  -0.000  -0.001   0.002  -0.001
 -0.000   0.001   0.000  -0.002   0.002  -0.002   0.002  -0.002   0.002  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.001  -0.000   0.002  -0.003   0.002  -0.002   0.003  -0.003   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.001   0.000  -0.001   0.004  -0.001   0.001  -0.004   0.002  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.003  -0.000   0.002  -0.007   0.006  -0.003   0.007  -0.006   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.001   0.000  -0.000   0.002  -0.002   0.001  -0.002   0.002  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.001   0.000   0.000  -0.005   0.006  -0.009   0.004  -0.006   0.006  -0.000   0.000  -0.000   0.003   0.001   0.002   0.000
  0.001  -0.003  -0.000   0.013  -0.017   0.016  -0.009   0.015  -0.013   0.000  -0.000   0.000  -0.005   0.002  -0.001   0.001
 -0.001   0.002   0.000  -0.007   0.014  -0.006   0.005  -0.011   0.007  -0.000   0.000  -0.000  -0.002  -0.006   0.001  -0.000
 -0.000   0.000   0.000  -0.004  -0.002  -0.008   0.003  -0.001   0.006  -0.000   0.000  -0.000  -0.002  -0.001  -0.004  -0.002
 -0.001   0.004   0.000  -0.007   0.027  -0.017   0.007  -0.022   0.015  -0.000   0.001  -0.000   0.001  -0.000   0.002  -0.006
  0.001  -0.002  -0.000   0.001  -0.013   0.015  -0.003   0.011  -0.011   0.000  -0.000   0.000  -0.000  -0.001  -0.001   0.002
 -0.000   0.000   0.000   0.003   0.001  -0.003  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.002  -0.001   0.000   0.001
 -0.000   0.000   0.000  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.002  -0.002   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   0.002  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.003  -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  -0.000  -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   0.001  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001
 -0.000  -0.611   0.001  -0.153   0.363  -0.255   0.167  -0.396   0.278  -0.005   0.011  -0.008  -0.069   0.107  -0.098   0.208
  0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.001  -0.001   0.001  -0.002
 -0.000  -0.153   0.000  -0.042   0.077  -0.058   0.043  -0.087   0.065  -0.001   0.002  -0.002  -0.045   0.070  -0.002   0.031
  0.001   0.363  -0.001   0.077  -0.190   0.130  -0.087   0.211  -0.147   0.002  -0.006   0.004   0.022  -0.057   0.088  -0.105
 -0.001  -0.255   0.000  -0.058   0.130  -0.105   0.065  -0.147   0.116  -0.002   0.004  -0.003  -0.042   0.028  -0.005   0.111
  0.000   0.167  -0.000   0.043  -0.087   0.065  -0.044   0.098  -0.073   0.001  -0.003   0.002   0.049  -0.076   0.002  -0.034
 -0.001  -0.396   0.001  -0.087   0.211  -0.147   0.098  -0.234   0.167  -0.003   0.007  -0.005  -0.024   0.062  -0.096   0.114
  0.001   0.278  -0.001   0.065  -0.147   0.116  -0.073   0.167  -0.127   0.002  -0.005   0.004   0.046  -0.031   0.006  -0.121
 -0.000  -0.005   0.000  -0.001   0.002  -0.002   0.001  -0.003   0.002  -0.000   0.000  -0.000  -0.002   0.003  -0.000   0.001
  0.000   0.011  -0.000   0.002  -0.006   0.004  -0.003   0.007  -0.005   0.000  -0.000   0.000   0.001  -0.002   0.003  -0.004
 -0.000  -0.008   0.000  -0.002   0.004  -0.003   0.002  -0.005   0.004  -0.000   0.000  -0.000  -0.002   0.001  -0.000   0.004
 -0.000  -0.069   0.001  -0.045   0.022  -0.042   0.049  -0.024   0.046  -0.002   0.001  -0.002  -0.002   0.010  -0.011   0.020
  0.000   0.107  -0.001   0.070  -0.057   0.028  -0.076   0.062  -0.031   0.003  -0.002   0.001   0.010  -0.011   0.016  -0.032
 -0.000  -0.098   0.001  -0.002   0.088  -0.005   0.002  -0.096   0.006  -0.000   0.003  -0.000  -0.011   0.016  -0.009   0.030
  0.001   0.208  -0.002   0.031  -0.105   0.111  -0.034   0.114  -0.121   0.001  -0.004   0.004   0.020  -0.032   0.030  -0.056
 -0.000  -0.064   0.000   0.009   0.023  -0.053  -0.010  -0.025   0.057   0.000   0.001  -0.002  -0.006   0.010  -0.009   0.018
 -0.000   0.005  -0.000   0.001  -0.002   0.002  -0.001   0.002  -0.002   0.000  -0.000   0.000  -0.004   0.002   0.003  -0.001
  0.000  -0.007   0.000  -0.002   0.004  -0.003   0.002  -0.004   0.003  -0.000   0.000  -0.000   0.002  -0.005  -0.001   0.004
 -0.000   0.007  -0.000   0.001  -0.004   0.002  -0.001   0.004  -0.002   0.000  -0.000   0.000   0.003  -0.001  -0.007  -0.003
  0.001  -0.014   0.000  -0.003   0.008  -0.006   0.003  -0.008   0.006  -0.000   0.000  -0.000  -0.001   0.004  -0.003   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   0.001  -0.003   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  -0.001  -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  -0.001   0.000  -0.000   0.000
  0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001
 -0.001  -0.002   0.000  -0.000   0.001  -0.000   0.000  -0.001   0.001  -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   0.003  -0.000  -0.001  -0.002  -0.000  -0.001   0.002  -0.001   0.000  -0.000   0.000   0.004  -0.001   0.000  -0.001
 -0.001  -0.004   0.000   0.002   0.002  -0.000   0.001  -0.003   0.002  -0.000   0.000  -0.000  -0.005   0.004  -0.001   0.004
  0.001   0.003  -0.000  -0.002   0.001   0.002  -0.001   0.002  -0.001   0.000  -0.000   0.000  -0.000  -0.006   0.003  -0.001
  0.000   0.002  -0.000  -0.001  -0.003  -0.002  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.001  -0.002  -0.006  -0.003
  0.001   0.005  -0.000   0.002   0.001   0.001  -0.002   0.004  -0.003   0.000  -0.000   0.000   0.000  -0.001   0.005  -0.008
 -0.001  -0.003   0.000  -0.003   0.001   0.002   0.001  -0.002   0.002  -0.000   0.000  -0.000  -0.001  -0.001  -0.001   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  -0.002   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.001  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000
  0.000   0.000   0.000   0.000   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   0.001   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  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0047: real time      0.0047
    FORNL :  cpu time      0.2593: real time      0.2599
    STRESS:  cpu time      2.8911: real time      2.8988
    FORCOR:  cpu time      0.4321: real time      0.4333
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   962.05952   962.05952   962.05952
  Ewald   -1131.84097   465.64614 -2835.87508  1934.87589  -567.60329  1169.23998
  Hartree 22066.18321 23497.29037 20378.44126  1768.48020  -501.72135  1163.84187
  E(xc)   -4580.99437 -4581.19964 -4580.18909     0.33775    -0.16861     0.25359
  Local  -36289.24061-39321.32267-32897.02543 -3702.00755  1069.57753 -2338.53928
  n-local   424.53070   430.04703   416.14404    -3.17679    10.30467     3.43897
  augment  3760.75721  3761.49213  3761.96291     0.20928     0.37365     2.19237
  Kinetic 14788.57088 14786.05581 14794.45375     1.24425   -10.76766    -0.44900
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.02556     0.06869    -0.02811    -0.03697    -0.00506    -0.02150
  in kB       0.01721     0.04625    -0.01893    -0.02489    -0.00341    -0.01448
  external pressure =        0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2379.31
      direct lattice vectors                 reciprocal lattice vectors
    13.711651141  0.055910336  0.034080751     0.072760687  0.041946098 -0.000421773
    -6.812585984 11.817674436  0.040045245    -0.000343132  0.084422722 -0.000446033
     0.040205345  0.077561675 14.649528032    -0.000168333 -0.000328358  0.068263785

  length of vectors
    13.711807483 13.640760993 14.649788526     0.083986728  0.084424598  0.068264783


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.426E+03 0.151E+03 -.147E+04   -.428E+03 -.153E+03 0.148E+04   0.255E+01 0.216E+01 -.599E+01
   -.189E+03 0.154E+03 -.229E+03   0.192E+03 -.148E+03 0.230E+03   -.327E+01 -.602E+01 -.137E+01
   -.306E+03 0.318E+03 -.256E+02   0.311E+03 -.312E+03 0.270E+02   -.434E+01 -.662E+01 -.136E+01
   0.263E+03 -.123E+03 0.136E+03   -.268E+03 0.115E+03 -.138E+03   0.500E+01 0.771E+01 0.180E+01
   0.234E+03 -.174E+03 0.253E+03   -.238E+03 0.168E+03 -.254E+03   0.381E+01 0.568E+01 0.104E+01
   0.194E+03 -.217E+03 0.223E+03   -.196E+03 0.209E+03 -.221E+03   0.212E+01 0.749E+01 -.234E+01
   0.331E+03 -.955E+02 0.289E+03   -.334E+03 0.898E+02 -.287E+03   0.314E+01 0.565E+01 -.246E+01
   -.263E+03 0.792E+02 -.282E+03   0.266E+03 -.735E+02 0.279E+03   -.299E+01 -.565E+01 0.232E+01
   -.499E+03 0.190E+03 -.179E+02   0.505E+03 -.185E+03 0.161E+02   -.550E+01 -.541E+01 0.182E+01
   -.182E+03 -.131E+03 0.904E+02   0.181E+03 0.129E+03 -.895E+02   0.402E+00 0.177E+01 -.888E+00
   0.254E+03 -.437E+02 0.103E+03   -.254E+03 0.431E+02 -.103E+03   -.860E-01 0.531E+00 -.338E+00
   -.480E+02 0.179E+03 0.114E+03   0.441E+02 -.182E+03 -.117E+03   0.387E+01 0.307E+01 0.331E+01
   -.283E+03 0.338E+02 -.133E+03   0.283E+03 -.330E+02 0.132E+03   0.432E+00 -.834E+00 0.800E+00
   0.606E+02 -.196E+03 -.127E+03   -.566E+02 0.200E+03 0.131E+03   -.398E+01 -.318E+01 -.373E+01
   0.186E+03 0.139E+03 -.107E+03   -.185E+03 -.138E+03 0.106E+03   -.646E+00 -.130E+01 0.118E+01
   -.161E+03 0.264E+03 0.178E+03   0.156E+03 -.261E+03 -.181E+03   0.537E+01 -.299E+01 0.259E+01
   -.171E+03 -.203E+03 0.239E+03   0.175E+03 0.199E+03 -.231E+03   -.369E+01 0.343E+01 -.802E+01
   -.274E+03 -.131E+03 0.325E+03   0.276E+03 0.132E+03 -.319E+03   -.148E+01 -.673E+00 -.656E+01
   0.311E+02 0.355E+03 0.273E+03   -.331E+02 -.347E+03 -.275E+03   0.192E+01 -.815E+01 0.146E+01
   -.186E+02 -.300E+03 -.266E+03   0.200E+02 0.292E+03 0.267E+03   -.148E+01 0.821E+01 -.143E+01
   0.200E+03 0.120E+03 -.309E+03   -.203E+03 -.119E+03 0.302E+03   0.257E+01 -.840E+00 0.720E+01
   -.151E+02 -.498E+03 0.106E+02   0.202E+02 0.499E+03 -.694E+01   -.500E+01 -.844E+00 -.372E+01
   0.343E+03 0.180E+03 -.171E+03   -.347E+03 -.177E+03 0.163E+03   0.431E+01 -.326E+01 0.831E+01
   -.222E+02 -.102E+03 -.756E+02   0.226E+02 0.102E+03 0.759E+02   -.424E+00 -.379E+00 -.272E+00
   -.125E+02 -.117E+03 -.135E+03   0.128E+02 0.115E+03 0.140E+03   -.352E+00 0.158E+01 -.465E+01
   0.121E+03 0.333E+02 -.122E+03   -.124E+03 -.337E+02 0.119E+03   0.352E+01 0.444E+00 0.249E+01
   0.170E+03 0.715E+02 -.344E+02   -.172E+03 -.698E+02 0.305E+02   0.269E+01 -.180E+01 0.406E+01
   0.111E+03 -.950E+01 -.536E+02   -.110E+03 0.114E+02 0.508E+02   -.177E+01 -.193E+01 0.293E+01
   0.414E+02 -.195E+03 -.477E+02   -.408E+02 0.194E+03 0.517E+02   -.653E+00 0.833E+00 -.419E+01
   -.936E+02 0.698E+02 -.736E+02   0.931E+02 -.694E+02 0.733E+02   0.501E+00 -.420E+00 0.305E+00
   0.261E+02 0.135E+03 0.102E+03   -.271E+02 -.134E+03 -.106E+03   0.104E+01 -.858E+00 0.431E+01
   -.139E+03 0.842E+00 0.677E+02   0.141E+03 -.270E+01 -.637E+02   -.243E+01 0.194E+01 -.423E+01
   0.993E+01 0.140E+03 0.140E+03   -.104E+02 -.139E+03 -.145E+03   0.440E+00 -.132E+01 0.448E+01
   0.130E+02 0.937E+02 0.611E+02   -.132E+02 -.943E+02 -.616E+02   0.192E+00 0.561E+00 0.513E+00
   -.146E+03 -.517E+02 0.129E+03   0.149E+03 0.518E+02 -.127E+03   -.360E+01 -.518E-01 -.184E+01
   0.901E+02 -.617E+02 0.630E+02   -.895E+02 0.613E+02 -.629E+02   -.600E+00 0.399E+00 -.126E+00
   -.105E+03 0.540E+01 0.485E+02   0.104E+03 -.726E+01 -.457E+02   0.182E+01 0.194E+01 -.290E+01
   -.165E+03 0.177E+02 -.221E+03   0.168E+03 -.423E+02 0.236E+03   -.270E+01 0.247E+02 -.155E+02
   -.140E+03 0.487E+01 -.305E+03   0.141E+03 -.336E+02 0.321E+03   -.112E+01 0.289E+02 -.156E+02
   0.171E+03 -.140E+03 -.344E+03   -.163E+03 0.152E+03 0.369E+03   -.770E+01 -.124E+02 -.254E+02
   -.290E+03 -.417E+02 0.236E+03   0.312E+03 0.434E+02 -.243E+03   -.215E+02 -.163E+01 0.659E+01
   0.172E+03 -.171E+02 0.249E+03   -.177E+03 0.451E+02 -.262E+03   0.509E+01 -.281E+02 0.124E+02
   0.185E+03 -.202E+02 -.177E+03   -.175E+03 0.346E+02 0.197E+03   -.999E+01 -.144E+02 -.202E+02
   -.800E+02 -.132E+03 0.119E+03   0.107E+03 0.122E+03 -.120E+03   -.274E+02 0.100E+02 0.130E+01
   0.489E+02 -.204E+03 -.259E+03   -.282E+02 0.220E+03 0.281E+03   -.207E+02 -.152E+02 -.222E+02
   0.158E+03 -.204E+02 0.204E+03   -.161E+03 0.451E+02 -.219E+03   0.314E+01 -.247E+02 0.148E+02
   0.116E+03 0.147E+02 0.308E+03   -.116E+03 0.132E+02 -.323E+03   0.350E+00 -.280E+02 0.151E+02
   -.237E+02 -.433E+02 -.147E+03   0.287E+02 0.150E+02 0.159E+03   -.502E+01 0.284E+02 -.115E+02
   -.193E+03 0.234E+02 0.202E+03   0.212E+03 -.207E+02 -.203E+03   -.194E+02 -.271E+01 0.124E+01
   0.214E+03 -.124E+02 -.182E+03   -.234E+03 0.975E+01 0.183E+03   0.196E+02 0.262E+01 -.829E+00
   -.156E+03 0.168E+03 0.261E+03   0.145E+03 -.182E+03 -.282E+03   0.104E+02 0.140E+02 0.212E+02
   0.442E+02 -.812E+02 -.119E+02   -.601E+02 0.821E+02 0.151E+02   0.160E+02 -.963E+00 -.316E+01
   -.511E+02 0.199E+03 0.249E+03   0.302E+02 -.215E+03 -.270E+03   0.210E+02 0.159E+02 0.213E+02
   0.776E+02 0.130E+03 -.128E+03   -.104E+03 -.120E+03 0.130E+03   0.269E+02 -.103E+02 -.157E+01
   -.173E+03 0.119E+03 0.349E+03   0.165E+03 -.130E+03 -.374E+03   0.800E+01 0.110E+02 0.252E+02
   -.214E+03 -.278E+03 0.814E+02   0.209E+03 0.308E+03 -.729E+02   0.562E+01 -.301E+02 -.853E+01
   -.160E+03 -.296E+03 0.254E+02   0.152E+03 0.329E+03 -.199E+02   0.790E+01 -.328E+02 -.550E+01
   0.374E+03 -.610E+02 -.489E+02   -.401E+03 0.472E+02 0.630E+02   0.275E+02 0.139E+02 -.141E+02
   -.315E+03 0.296E+03 -.114E+03   0.327E+03 -.306E+03 0.125E+03   -.127E+02 0.108E+02 -.117E+02
   -.770E+02 -.348E+03 0.148E+03   0.619E+02 0.378E+03 -.148E+03   0.151E+02 -.299E+02 -.409E+00
   0.416E+03 -.172E+03 0.892E+01   -.443E+03 0.172E+03 0.731E+01   0.275E+02 -.324E+00 -.163E+02
   -.177E+03 0.220E+03 -.184E+03   0.185E+03 -.230E+03 0.195E+03   -.855E+01 0.979E+01 -.116E+02
   0.411E+03 -.197E+03 0.720E+02   -.443E+03 0.194E+03 -.626E+02   0.316E+02 0.329E+01 -.947E+01
   -.621E+02 0.289E+03 0.449E+02   0.834E+02 -.295E+03 -.298E+02   -.213E+02 0.546E+01 -.151E+02
   0.156E+03 -.357E+03 0.186E+03   -.166E+03 0.368E+03 -.198E+03   0.101E+02 -.111E+02 0.120E+02
   -.381E+03 0.202E+03 -.643E+02   0.411E+03 -.199E+03 0.530E+02   -.307E+02 -.258E+01 0.113E+02
   0.201E+03 -.236E+03 0.170E+03   -.210E+03 0.246E+03 -.182E+03   0.889E+01 -.101E+02 0.116E+02
   0.562E+02 -.264E+03 -.546E+02   -.771E+02 0.268E+03 0.395E+02   0.210E+02 -.494E+01 0.152E+02
   -.407E+03 0.296E+02 0.100E+02   0.434E+03 -.131E+02 -.206E+02   -.276E+02 -.165E+02 0.107E+02
   -.410E+03 0.248E+03 0.541E+01   0.438E+03 -.248E+03 -.200E+02   -.282E+02 -.259E+00 0.146E+02
   0.166E+03 0.312E+03 -.111E+03   -.152E+03 -.342E+03 0.111E+03   -.144E+02 0.298E+02 0.472E+00
   0.170E+03 0.270E+03 -.123E+03   -.162E+03 -.300E+03 0.117E+03   -.790E+01 0.307E+02 0.619E+01
   0.171E+03 0.321E+03 -.295E+02   -.164E+03 -.354E+03 0.233E+02   -.728E+01 0.332E+02 0.621E+01
   0.622E+02 -.135E+03 -.323E+03   -.402E+02 0.140E+03 0.347E+03   -.220E+02 -.541E+01 -.240E+02
   0.477E+02 -.218E+03 -.365E+03   -.241E+02 0.230E+03 0.386E+03   -.236E+02 -.121E+02 -.204E+02
   0.686E+02 0.956E+02 -.344E+03   -.798E+02 -.745E+02 0.361E+03   0.113E+02 -.212E+02 -.177E+02
   -.600E+02 0.263E+03 0.340E+03   0.365E+02 -.278E+03 -.364E+03   0.236E+02 0.148E+02 0.238E+02
   -.103E+03 -.103E+03 0.263E+03   0.117E+03 0.806E+02 -.277E+03   -.139E+02 0.227E+02 0.136E+02
   0.188E+03 0.158E+03 -.208E+03   -.202E+03 -.135E+03 0.221E+03   0.138E+02 -.228E+02 -.130E+02
   -.631E+02 0.126E+03 0.307E+03   0.419E+02 -.132E+03 -.332E+03   0.213E+02 0.620E+01 0.247E+02
   0.135E+03 0.123E+03 -.208E+03   -.154E+03 -.108E+03 0.220E+03   0.196E+02 -.151E+02 -.115E+02
   -.127E+03 -.119E+03 0.197E+03   0.147E+03 0.104E+03 -.208E+03   -.197E+02 0.152E+02 0.110E+02
   -.981E+02 -.105E+03 0.382E+03   0.109E+03 0.839E+02 -.404E+03   -.109E+02 0.206E+02 0.223E+02
   0.885E+02 -.411E+03 -.248E+03   -.660E+02 0.427E+03 0.271E+03   -.226E+02 -.159E+02 -.237E+02
   -.444E+02 0.247E+03 0.362E+03   0.206E+02 -.259E+03 -.382E+03   0.239E+02 0.114E+02 0.200E+02
   0.222E+03 -.956E+02 0.398E+03   -.234E+03 0.933E+02 -.420E+03   0.121E+02 0.233E+01 0.221E+02
   -.186E+03 0.688E+02 -.399E+03   0.196E+03 -.668E+02 0.418E+03   -.102E+02 -.202E+01 -.195E+02
   0.210E+03 -.731E+02 0.395E+03   -.220E+03 0.704E+02 -.414E+03   0.977E+01 0.275E+01 0.188E+02
   0.173E+03 -.106E+02 0.273E+03   -.169E+03 0.310E+02 -.296E+03   -.388E+01 -.204E+02 0.222E+02
   -.183E+03 0.154E+02 -.288E+03   0.179E+03 -.353E+02 0.310E+03   0.427E+01 0.200E+02 -.222E+02
   -.347E+03 0.205E+03 -.282E+03   0.360E+03 -.204E+03 0.302E+03   -.130E+02 -.653E+00 -.202E+02
   0.124E+03 -.243E+03 -.910E+02   -.129E+03 0.256E+03 0.705E+02   0.463E+01 -.135E+02 0.206E+02
   0.144E+03 -.270E+03 -.225E+03   -.150E+03 0.286E+03 0.217E+03   0.617E+01 -.162E+02 0.725E+01
   0.983E+02 0.278E+03 -.869E+02   -.989E+02 -.295E+03 0.613E+02   0.610E+00 0.171E+02 0.256E+02
   -.472E+03 0.251E+02 0.577E+02   0.495E+03 -.306E+02 -.648E+02   -.238E+02 0.549E+01 0.717E+01
   0.197E+03 0.374E+03 0.276E+02   -.203E+03 -.401E+03 -.510E+02   0.582E+01 0.264E+02 0.234E+02
   0.106E+03 0.275E+03 -.284E+02   -.106E+03 -.298E+03 0.526E+01   -.247E+00 0.228E+02 0.232E+02
   -.374E+03 0.677E+02 -.916E+02   0.399E+03 -.749E+02 0.731E+02   -.252E+02 0.726E+01 0.186E+02
   -.429E+03 -.112E+02 0.183E+03   0.444E+03 0.129E+02 -.191E+03   -.145E+02 -.164E+01 0.844E+01
   0.119E+03 -.352E+03 -.140E+03   -.118E+03 0.371E+03 0.131E+03   -.354E+00 -.188E+02 0.842E+01
   0.405E+03 -.882E+02 -.127E+03   -.424E+03 0.926E+02 0.134E+03   0.185E+02 -.438E+01 -.754E+01
   -.768E+02 0.310E+03 0.175E+03   0.767E+02 -.328E+03 -.167E+03   0.409E-01 0.176E+02 -.815E+01
   0.531E+03 -.477E+02 -.460E+02   -.555E+03 0.529E+02 0.535E+02   0.235E+02 -.523E+01 -.758E+01
   0.370E+03 -.565E+02 0.783E+02   -.395E+03 0.635E+02 -.601E+02   0.250E+02 -.694E+01 -.182E+02
   -.129E+03 0.237E+03 0.774E+02   0.132E+03 -.250E+03 -.573E+02   -.306E+01 0.134E+02 -.202E+02
   -.159E+03 0.332E+03 0.248E+03   0.166E+03 -.349E+03 -.241E+03   -.736E+01 0.172E+02 -.763E+01
   -.183E+03 -.307E+03 -.116E+02   0.188E+03 0.333E+03 0.354E+02   -.514E+01 -.261E+02 -.239E+02
   -.102E+03 -.289E+03 0.157E+02   0.102E+03 0.313E+03 0.687E+01   -.510E+00 -.238E+02 -.227E+02
   -.160E+03 -.272E+03 0.137E+03   0.162E+03 0.282E+03 -.112E+03   -.197E+01 -.105E+02 -.256E+02
 -----------------------------------------------------------------------------------------------
   0.304E+01 0.293E+01 -.811E+00   -.654E-12 -.216E-11 0.237E-11   -.312E+01 -.303E+01 0.582E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.44142      4.37907      8.39389        -0.008204     -0.006903      0.020900
      1.55417      5.24475     11.35165         0.030679      0.001374     -0.038639
      8.43429      1.27298      6.43174        -0.046418     -0.037661     -0.002430
     -1.50073     10.68259      8.27087         0.039725     -0.026514      0.013746
      5.37452      6.71156      3.32365         0.017440     -0.064332      0.005939
     -2.99877      8.01151      8.15965        -0.032985     -0.043881      0.011240
      3.75398      4.06667      3.39539        -0.006792     -0.022160      0.010404
      3.17404      7.87816     11.30131         0.013748      0.046355     -0.028219
      9.89490      3.97977      6.58570         0.011058     -0.000349     -0.000512
     -3.64737     11.87029     13.16179        -0.017508      0.013956     -0.000562
     -1.50833      2.76482     13.07070         0.004316     -0.005398     -0.004286
      5.37685      9.18251     13.19415        -0.016235     -0.005553      0.000628
      8.44297      9.18953      1.65507         0.000474     -0.017439     -0.005815
      1.56810      2.76691      1.48084         0.055690      0.011388      0.014369
     10.58175      0.07542      1.54822         0.012291     -0.008257     -0.011655
     -1.49808      5.28726      8.21105         0.016280      0.019549      0.035800
      3.13233      7.86085      8.26268        -0.006863      0.001222      0.001690
      9.94885      3.93113      3.37820        -0.021413      0.027518     -0.007578
      5.28555      1.31371      3.43625        -0.030378     -0.020981     -0.008810
      1.65140     10.63446     11.27525         0.005363     -0.000932     -0.006740
     -3.03280      8.04044     11.30663        -0.009605      0.001771     -0.016967
      8.40103      6.69927      6.51892         0.009048      0.058352     -0.036664
      3.79510      4.09755      6.43812        -0.018890      0.006721      0.018308
     -1.50084      2.68542      1.62016        -0.000585     -0.002756     -0.001226
     -1.43004     10.73608     11.39980        -0.005890      0.000603     -0.006402
     -1.46758      5.30226     11.41134        -0.004917      0.004401     -0.001789
      5.36161      1.30162      6.50279         0.009909      0.000483      0.014309
      5.38674      9.16222      1.67216        -0.002375      0.005110      0.001982
      5.36369      6.82195      6.43527        -0.000678      0.004798     -0.001464
     -3.69403     11.80662      1.57406        -0.000722      0.003193     -0.000229
      1.53988      5.16632      8.23147        -0.002106     -0.000581      0.003658
      1.56489     10.65603      8.20151        -0.007838      0.002513     -0.014199
      8.37548      1.19967      3.31357         0.003712      0.005676      0.005196
      8.44087      9.24970     13.10856         0.003928     -0.000374     -0.001545
      8.40573      6.62003      3.27200         0.001096     -0.002789     -0.005795
     10.64487      0.14088     13.12982        -0.000775      0.000766      0.002243
      1.55036      2.78985     13.01678         0.001074     -0.004262     -0.005476
     11.72078      1.31759      1.95702         0.000253      0.004725      0.009214
     -1.88546      9.32897     11.71275         0.001634      0.004992      0.004035
      0.02828      5.49250     11.87586        -0.008222     -0.000464      0.003052
     -1.79239      6.96240      8.00694         0.006751      0.004419      0.004813
      1.93288      6.61384      7.97512        -0.004518     -0.000985     -0.003056
      6.86786      1.52345      6.83239         0.012358      0.009777      0.006447
      4.91384     10.88175     13.16617         0.016062     -0.000585      0.010884
      6.79073      9.49163      2.16339        -0.005494     -0.003769      0.001741
     -4.79225     10.62418     12.78271         0.000902     -0.002647     -0.001568
      8.84637      2.60274      3.00573         0.003337     -0.002601     -0.008147
      4.98304      5.37068      6.67776         0.010342      0.000009      0.005720
      4.93551      2.96876      3.40129         0.005119      0.013452      0.019077
      1.99145      8.97513     11.29163        -0.002026     -0.011021     -0.009652
      0.06600     10.43640      7.83853        -0.004582      0.001587      0.003595
      8.63975      4.99651      6.87879        -0.000121     -0.024533      0.020297
      0.13843      2.44624     12.56062        -0.005013      0.003331      0.000327
      2.04649      1.07491      1.53129        -0.010864      0.003622     -0.017636
      6.90671      6.47480      2.81248        -0.013962      0.010075     -0.000187
     11.35758      3.76107      2.38855         0.011153     -0.001586     -0.007420
     -2.29802     11.78167     12.06827        -0.000307      0.001834      0.000242
     -2.06223      4.18255     12.24738         0.004834      0.003871      0.004906
     11.13084      4.24816      7.53113        -0.002589     -0.008415     -0.023245
      4.34154      7.78358      7.00576        -0.001260     -0.003293     -0.002439
      4.84439      0.26948      7.53199        -0.005717      0.013427      0.002011
      4.30038      8.18387     12.37735         0.001813      0.011433      0.007908
      4.79766      8.03597      2.57107        -0.010629      0.018057     -0.005246
      4.26530      0.31521      2.47231        -0.001951      0.019231      0.010280
     -4.20615      7.72972      7.16012         0.001856     -0.005460     -0.003580
      2.11720      3.89811     12.08360         0.002995     -0.005022     -0.002819
      2.62784      3.77559      2.31445        -0.005996     -0.020478     -0.004231
      2.68866     11.61975     12.23272         0.012060     -0.010301      0.002798
      9.00453      7.79943      2.52641        -0.009402      0.012344      0.006877
      2.09848     11.70447      7.19367        -0.000281      0.009593     -0.002899
      2.55847      4.19676      7.66370         0.008109      0.002580     -0.005528
     -4.38454      8.17625     12.38264         0.000528      0.001152      0.002476
      9.22354      0.14800      2.63138        -0.007236     -0.004357      0.004056
     -0.06285      2.81888      2.08401        -0.003506      0.000043     -0.000367
      0.01118     10.95606     11.78774         0.004190      0.001174      0.004429
     -2.17940      6.58804     11.74016         0.011752     -0.008756     -0.003092
      0.15494      4.88628      7.70804        -0.009168      0.001148     -0.007557
      2.30337      9.38194      7.94738         0.005237      0.001749      0.004421
      4.62317      2.57766      6.73773        -0.001712      0.001056      0.004733
      7.01423      9.10468     12.61064         0.007039     -0.002648      0.001115
      4.47223     10.34493      1.87033        -0.004525      0.000510     -0.005142
      2.46482      1.60370     12.83695         0.002460      0.000221      0.011461
      9.10394      5.35706      2.83449        -0.000212     -0.020190     -0.027774
      6.74586      7.12003      6.96294         0.003935      0.001534     -0.001476
      6.93004      0.99850      2.93726        -0.005254     -0.001944     -0.001466
     -2.38964      9.50826      7.74493         0.000754      0.011517     -0.005139
      2.47974      6.45070     11.73942        -0.003666     -0.016187      0.007245
      4.46142      5.49045      2.96176         0.004733      0.016847     -0.001932
     11.24648      1.45826     12.65677         0.002036      0.001350     -0.007546
     -4.31029     10.49826      2.05530         0.002376      0.007099      0.005733
      9.33623      2.45514      6.92123         0.019694      0.022218     -0.006213
     -1.60769      2.95666      0.12163        -0.001991     -0.008632     -0.000186
     -1.56398     10.98761      9.85584         0.001845     -0.004550      0.008554
     -1.46797      4.94168      9.95180         0.001325     -0.007840     -0.019522
      3.78016      7.72314      9.82024         0.000638     -0.004499      0.013717
      5.22280      0.72196      5.11604         0.001463     -0.001743      0.016751
      5.39283      8.65576      0.24927        -0.000660     -0.013693     -0.000464
     -3.13642     11.63596      0.15376         0.008550     -0.009158      0.000698
     10.27720      4.00191      5.03507        -0.022663      0.012887      0.012021
      5.38468      7.09973      4.89524        -0.005927     -0.005376      0.004067
     -3.48646      8.14660      9.68156        -0.000436      0.008218     -0.001218
      1.53558      4.89716      9.77260         0.002026      0.005896      0.007009
      3.14803      4.22388      4.87458        -0.000366      0.003914     -0.005268
     10.08695      0.30442     14.55250         0.000376      0.009383     -0.000025
      8.51329      8.98381     14.61160         0.001598      0.003402      0.009615
      8.52544      0.93651      4.85260        -0.004991      0.005784     -0.008272
      1.69264     11.21782      9.59292        -0.000623      0.007119      0.007318
      1.56056      3.31976     14.43413        -0.004660      0.016490     -0.007011
      8.42864      6.85171      4.75884        -0.006257     -0.022962      0.004273
 -----------------------------------------------------------------------------------
    total drift:                               -0.084861     -0.100191     -0.229111


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1009.01866092 eV

  energy  without entropy=    -1009.01866092  energy(sigma->0) =    -1009.01866092
 
 d Force = 0.6023334E-04[ 0.210E-04, 0.994E-04]  d Energy = 0.5305916E-04 0.717E-05
 d Force = 0.4338165E+00[ 0.434E+00, 0.434E+00]  d Ewald  = 0.4678542E+00-0.340E-01


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


    POTLOK:  cpu time      2.3037: real time      2.3095


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


 stress matrix after NEB project (eV)
      0.02556     -0.03409     -0.02150
     -0.03697      0.06869     -0.00805
     -0.02102     -0.00506     -0.02811
  FORCES: max atom, RMS     0.069506    0.021962
  FORCE total and by dimension    0.229292    0.064332
  Stress total and by dimension    0.098410    0.068685


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


    WAVPRE:  cpu time      0.0194: real time      0.0196
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      45262.55 KBytes
  max/ min on nodes  :       1545.66        987.06

    ORTHCH:  cpu time      0.1812: real time      0.1817
    POTLOK:  cpu time      2.3029: real time      2.3090
    EDDIAG:  cpu time      0.5199: real time      0.5214
    CHARGE:  cpu time      0.1765: real time      0.1770
     LOOP+:  cpu time    135.0651: real time    135.4407


--------------------------------------- Ionic step       10  -------------------------------------------




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


    POTLOK:  cpu time      0.4587: real time      0.4598
    SETDIJ:  cpu time      1.8772: real time      1.8818
    TRIAL :  cpu time      1.9317: real time      1.9372
    CORREC:  cpu time      3.2720: real time      3.2807
    CHARGE:  cpu time      0.1820: real time      0.1824
    --------------------------------------------
      LOOP:  cpu time      7.7288: real time      7.7493

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9275687E-03  (-0.1936779E-03)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3581235 magnetization      -0.0454958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05890381
  Ewald energy   TEWEN  =     -3501.57260970
  -Hartree energ DENC   =    -65941.99463979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48616954
  PAW double counting   =     84554.98872349   -91989.18271795
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.07839870
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01772770 eV

  energy without entropy =    -1009.01772770  energy(sigma->0) =    -1009.01772770


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




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


    POTLOK:  cpu time      0.4571: real time      0.4582
    SETDIJ:  cpu time      1.8578: real time      1.8624
    TRIAL :  cpu time      1.8574: real time      1.8628
    CORREC:  cpu time      3.2126: real time      3.2211
    CHARGE:  cpu time      0.1849: real time      0.1854
    --------------------------------------------
      LOOP:  cpu time      7.5709: real time      7.5913

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1957794E-03  (-0.2677137E-03)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3579905 magnetization      -0.0455591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05890381
  Ewald energy   TEWEN  =     -3501.57260970
  -Hartree energ DENC   =    -65942.05063541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48764695
  PAW double counting   =     84554.99691632   -91989.20898449
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.00600255
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01792348 eV

  energy without entropy =    -1009.01792348  energy(sigma->0) =    -1009.01792348


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




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


    POTLOK:  cpu time      0.5227: real time      0.5249
    SETDIJ:  cpu time      1.8584: real time      1.8656
    TRIAL :  cpu time      1.8496: real time      1.8547
    CORREC:  cpu time      3.2346: real time      3.2432
    CHARGE:  cpu time      0.1530: real time      0.1534
    --------------------------------------------
      LOOP:  cpu time      7.6192: real time      7.6451

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2686444E-03  (-0.1120827E-03)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3581488 magnetization      -0.0454546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05890381
  Ewald energy   TEWEN  =     -3501.57260970
  -Hartree energ DENC   =    -65942.04162710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48658020
  PAW double counting   =     84554.88895547   -91989.08544599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.02979041
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01819213 eV

  energy without entropy =    -1009.01819213  energy(sigma->0) =    -1009.01819213


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




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


    POTLOK:  cpu time      0.4483: real time      0.4495
    SETDIJ:  cpu time      1.8952: real time      1.8999
    TRIAL :  cpu time      2.0353: real time      2.0411
    CORREC:  cpu time      3.3028: real time      3.3113
    CHARGE:  cpu time      0.1591: real time      0.1596
    --------------------------------------------
      LOOP:  cpu time      7.8419: real time      7.8629

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1118232E-03  (-0.2752242E-03)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3582424 magnetization      -0.0452092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05890381
  Ewald energy   TEWEN  =     -3501.57260970
  -Hartree energ DENC   =    -65942.08549808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48752879
  PAW double counting   =     84554.85900481   -91989.06783060
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.97464458
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01830395 eV

  energy without entropy =    -1009.01830395  energy(sigma->0) =    -1009.01830395


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




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    POTLOK:  cpu time      0.5163: real time      0.5177
    SETDIJ:  cpu time      1.8538: real time      1.8584
    TRIAL :  cpu time      1.8600: real time      1.8653
    CORREC:  cpu time      3.2434: real time      3.2519
    CHARGE:  cpu time      0.1535: real time      0.1540
    --------------------------------------------
      LOOP:  cpu time      7.6283: real time      7.6485

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2748587E-03  (-0.4250260E-04)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3580662 magnetization      -0.0453138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05890381
  Ewald energy   TEWEN  =     -3501.57260970
  -Hartree energ DENC   =    -65942.14901892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48766250
  PAW double counting   =     84554.71426263   -91988.92433655
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.91028418
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01857881 eV

  energy without entropy =    -1009.01857881  energy(sigma->0) =    -1009.01857881


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4670: real time      0.4683
    SETDIJ:  cpu time      1.8634: real time      1.8680
    TRIAL :  cpu time      1.8554: real time      1.8606
    CORREC:  cpu time      3.2343: real time      3.2428
    CHARGE:  cpu time      0.1643: real time      0.1647
    --------------------------------------------
      LOOP:  cpu time      7.5862: real time      7.6062

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3841794E-04  (-0.2682154E-04)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3580784 magnetization      -0.0454992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05890381
  Ewald energy   TEWEN  =     -3501.57260970
  -Hartree energ DENC   =    -65942.12432306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48645525
  PAW double counting   =     84554.66019124   -91988.85336059
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.95071577
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01861723 eV

  energy without entropy =    -1009.01861723  energy(sigma->0) =    -1009.01861723


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5056: real time      0.5070
    SETDIJ:  cpu time      1.8759: real time      1.8806
    TRIAL :  cpu time      1.8710: real time      1.8763
    CORREC:  cpu time      3.2450: real time      3.2535
    CHARGE:  cpu time      0.1649: real time      0.1654
    --------------------------------------------
      LOOP:  cpu time      7.6638: real time      7.6841

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2454742E-04  (-0.2481979E-04)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3581619 magnetization      -0.0456174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05890381
  Ewald energy   TEWEN  =     -3501.57260970
  -Hartree energ DENC   =    -65942.12900570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48666883
  PAW double counting   =     84554.65698084   -91988.85290527
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.94351618
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01864177 eV

  energy without entropy =    -1009.01864177  energy(sigma->0) =    -1009.01864177


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4636: real time      0.4649
    SETDIJ:  cpu time      1.8807: real time      1.8853
    TRIAL :  cpu time      2.0100: real time      2.0158
    CORREC:  cpu time      3.2601: real time      3.2689
    CHARGE:  cpu time      0.1587: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time      7.7743: real time      7.7952

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2524795E-04  (-0.1710920E-04)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3580019 magnetization      -0.0455760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05890381
  Ewald energy   TEWEN  =     -3501.57260970
  -Hartree energ DENC   =    -65942.14006240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48725916
  PAW double counting   =     84554.66186013   -91988.86879382
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.92206581
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01866702 eV

  energy without entropy =    -1009.01866702  energy(sigma->0) =    -1009.01866702


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4963: real time      0.4977
    SETDIJ:  cpu time      1.8651: real time      1.8698
    TRIAL :  cpu time      1.9132: real time      1.9186
    CORREC:  cpu time      3.3690: real time      3.3778
    CHARGE:  cpu time      0.1525: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      7.7971: real time      7.8181

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1582158E-04  (-0.9366728E-05)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3580068 magnetization      -0.0454790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05890381
  Ewald energy   TEWEN  =     -3501.57260970
  -Hartree energ DENC   =    -65942.10486957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48599769
  PAW double counting   =     84554.60917780   -91988.80331394
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.96881054
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01868284 eV

  energy without entropy =    -1009.01868284  energy(sigma->0) =    -1009.01868284


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




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


    POTLOK:  cpu time      0.4466: real time      0.4478
    SETDIJ:  cpu time      1.8538: real time      1.8583
    TRIAL :  cpu time      1.8713: real time      1.8767
    CORREC:  cpu time      3.3620: real time      3.3733
    EDDIAG:  cpu time      0.4995: real time      0.5007
    CHARGE:  cpu time      0.1502: real time      0.1506
    --------------------------------------------
      LOOP:  cpu time      8.1842: real time      8.2087

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8194926E-05  (-0.7683500E-05)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3580788 magnetization      -0.0454698

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05890381
  Ewald energy   TEWEN  =     -3501.57260970
  -Hartree energ DENC   =    -65942.10056944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48597452
  PAW double counting   =     84554.59331566   -91988.78957694
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.97097055
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01869104 eV

  energy without entropy =    -1009.01869104  energy(sigma->0) =    -1009.01869104


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


  average scaling for gradient   0.5115


 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 -85.7390       2 -53.8082       3 -54.3159       4 -54.2208       5 -53.8601
       6 -51.8358       7 -51.9716       8 -51.9433       9 -52.2083      10-105.9926
      11-105.8871      12-105.3781      13-105.9147      14-105.4158      15-106.0225
      16-104.8968      17-105.6399      18-105.5150      19-105.6947      20-105.6473
      21-105.3565      22-105.2380      23-105.6633      24 -84.9541      25 -85.4712
      26 -85.1987      27 -86.0770      28 -85.4222      29 -85.3130      30 -85.0321
      31 -85.2318      32 -86.0706      33 -85.5809      34 -84.8820      35 -85.3329
      36 -85.0019      37 -85.4133      38-125.3538      39-125.4726      40-126.2015
      41-123.6082      42-125.3965      43-126.8874      44-125.2146      45-125.5773
      46-125.2880      47-125.6306      48-125.4713      49-124.0026      50-123.9558
      51-126.8481      52-124.5780      53-125.5582      54-125.2567      55-126.3189
      56-125.1593      57-125.5464      58-125.3418      59-123.7516      60-125.4147
      61-126.7566      62-123.8173      63-126.2716      64-125.3455      65-123.6685
      66-126.2355      67-123.8345      68-125.3101      69-125.4463      70-126.7913
      71-125.3507      72-125.0392      73-125.6467      74-125.1013      75-125.4821
      76-125.3130      77-125.0797      78-125.9429      79-125.9397      80-125.0334
      81-125.6655      82-125.6420      83-125.3802      84-125.2234      85-125.5933
      86-125.1533      87-125.0387      88-125.0962      89-125.2428      90-125.2889
      91-125.3940      92-125.3398      93-126.5833      94-125.1783      95-123.8201
      96-125.9242      97-125.4303      98-125.3230      99-124.0119     100-126.3279
     101-123.7248     102-126.2666     103-123.8238     104-125.3185     105-125.3009
     106-126.6762     107-125.9151     108-125.4432     109-125.3889
 
 
 
 E-fermi :   1.6941     XC(G=0):  -6.5023     alpha+bet : -5.9105

 Fermi energy:         1.6940752185

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2658      1.00000
      2    -140.1666      1.00000
      3    -139.8051      1.00000
      4    -139.7523      1.00000
      5    -138.1476      1.00000
      6    -137.9066      1.00000
      7    -137.8771      1.00000
      8    -137.7706      1.00000
      9    -112.9945      1.00000
     10    -106.8465      1.00000
     11    -106.8171      1.00000
     12    -106.7386      1.00000
     13    -106.7108      1.00000
     14    -106.5167      1.00000
     15    -106.4873      1.00000
     16    -106.4711      1.00000
     17    -106.4644      1.00000
     18    -106.3402      1.00000
     19    -106.2379      1.00000
     20    -106.2017      1.00000
     21    -106.1795      1.00000
     22    -106.0616      1.00000
     23    -105.7217      1.00000
     24     -94.5155      1.00000
     25     -94.4938      1.00000
     26     -94.4391      1.00000
     27     -94.4189      1.00000
     28     -94.4001      1.00000
     29     -94.3361      1.00000
     30     -94.0470      1.00000
     31     -94.0346      1.00000
     32     -93.9953      1.00000
     33     -93.9849      1.00000
     34     -93.9848      1.00000
     35     -93.9327      1.00000
     36     -92.4006      1.00000
     37     -92.3572      1.00000
     38     -92.3269      1.00000
     39     -92.1554      1.00000
     40     -92.1241      1.00000
     41     -92.1127      1.00000
     42     -92.0973      1.00000
     43     -92.0834      1.00000
     44     -92.0723      1.00000
     45     -92.0292      1.00000
     46     -91.9678      1.00000
     47     -91.9623      1.00000
     48     -68.9311      1.00000
     49     -68.8823      1.00000
     50     -68.8629      1.00000
     51     -66.5866      1.00000
     52     -66.5752      1.00000
     53     -66.5650      1.00000
     54     -66.5565      1.00000
     55     -66.5448      1.00000
     56     -66.5368      1.00000
     57     -66.4804      1.00000
     58     -66.4698      1.00000
     59     -66.4524      1.00000
     60     -66.4517      1.00000
     61     -66.4444      1.00000
     62     -66.4233      1.00000
     63     -66.2728      1.00000
     64     -66.2489      1.00000
     65     -66.2381      1.00000
     66     -66.2293      1.00000
     67     -66.2281      1.00000
     68     -66.2175      1.00000
     69     -66.2159      1.00000
     70     -66.2049      1.00000
     71     -66.2016      1.00000
     72     -66.1804      1.00000
     73     -66.1690      1.00000
     74     -66.1556      1.00000
     75     -66.0949      1.00000
     76     -66.0747      1.00000
     77     -66.0349      1.00000
     78     -65.9924      1.00000
     79     -65.9765      1.00000
     80     -65.9601      1.00000
     81     -65.9387      1.00000
     82     -65.9351      1.00000
     83     -65.9327      1.00000
     84     -65.9139      1.00000
     85     -65.8923      1.00000
     86     -65.8759      1.00000
     87     -65.8267      1.00000
     88     -65.7925      1.00000
     89     -65.7515      1.00000
     90     -65.4887      1.00000
     91     -65.4493      1.00000
     92     -65.4102      1.00000
     93     -25.6713      1.00000
     94     -25.3487      1.00000
     95     -25.0011      1.00000
     96     -24.9780      1.00000
     97     -24.9270      1.00000
     98     -24.8556      1.00000
     99     -24.7063      1.00000
    100     -24.6367      1.00000
    101     -24.5981      1.00000
    102     -24.4956      1.00000
    103     -24.3090      1.00000
    104     -24.2906      1.00000
    105     -24.2173      1.00000
    106     -24.1625      1.00000
    107     -23.9336      1.00000
    108     -23.3469      1.00000
    109     -23.3158      1.00000
    110     -23.1759      1.00000
    111     -23.1101      1.00000
    112     -22.9300      1.00000
    113     -22.9148      1.00000
    114     -22.8251      1.00000
    115     -22.6541      1.00000
    116     -22.6490      1.00000
    117     -22.5998      1.00000
    118     -22.5472      1.00000
    119     -22.5323      1.00000
    120     -22.4440      1.00000
    121     -22.3907      1.00000
    122     -22.3373      1.00000
    123     -22.3103      1.00000
    124     -22.2763      1.00000
    125     -22.2650      1.00000
    126     -22.2252      1.00000
    127     -22.1787      1.00000
    128     -22.1691      1.00000
    129     -22.1317      1.00000
    130     -22.1034      1.00000
    131     -22.0989      1.00000
    132     -22.0299      1.00000
    133     -22.0254      1.00000
    134     -22.0017      1.00000
    135     -21.9794      1.00000
    136     -21.9531      1.00000
    137     -21.9352      1.00000
    138     -21.9159      1.00000
    139     -21.9084      1.00000
    140     -21.8967      1.00000
    141     -21.8907      1.00000
    142     -21.8693      1.00000
    143     -21.8517      1.00000
    144     -21.8224      1.00000
    145     -21.7952      1.00000
    146     -21.7708      1.00000
    147     -21.7570      1.00000
    148     -21.7529      1.00000
    149     -21.7355      1.00000
    150     -21.7118      1.00000
    151     -21.6734      1.00000
    152     -21.6341      1.00000
    153     -21.0337      1.00000
    154     -20.7734      1.00000
    155     -20.7447      1.00000
    156     -20.5759      1.00000
    157     -20.3345      1.00000
    158     -20.0666      1.00000
    159     -20.0544      1.00000
    160     -20.0346      1.00000
    161     -20.0171      1.00000
    162     -20.0031      1.00000
    163     -19.8615      1.00000
    164     -19.7321      1.00000
    165     -14.1156      1.00000
    166     -13.3033      1.00000
    167     -13.2615      1.00000
    168     -13.1748      1.00000
    169     -13.0262      1.00000
    170     -12.5990      1.00000
    171     -12.1870      1.00000
    172     -12.1778      1.00000
    173     -12.0939      1.00000
    174     -12.0453      1.00000
    175     -11.8322      1.00000
    176     -11.7790      1.00000
    177     -11.7563      1.00000
    178     -11.5197      1.00000
    179     -11.3883      1.00000
    180     -10.8248      1.00000
    181     -10.8173      1.00000
    182     -10.7617      1.00000
    183     -10.7087      1.00000
    184     -10.4515      1.00000
    185     -10.2987      1.00000
    186     -10.2481      1.00000
    187     -10.1804      1.00000
    188     -10.1589      1.00000
    189     -10.0992      1.00000
    190     -10.0195      1.00000
    191      -9.9280      1.00000
    192      -9.8917      1.00000
    193      -9.8095      1.00000
    194      -9.7707      1.00000
    195      -9.6868      1.00000
    196      -9.6535      1.00000
    197      -9.5440      1.00000
    198      -9.5013      1.00000
    199      -9.4124      1.00000
    200      -9.3650      1.00000
    201      -9.3255      1.00000
    202      -9.2752      1.00000
    203      -9.1322      1.00000
    204      -9.1219      1.00000
    205      -9.0748      1.00000
    206      -9.0538      1.00000
    207      -8.9791      1.00000
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    519       9.8740      0.00000
    520      10.0154      0.00000
 Fermi energy:         1.6940752185

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2657      1.00000
      2    -140.1665      1.00000
      3    -139.8048      1.00000
      4    -139.7534      1.00000
      5    -138.1478      1.00000
      6    -137.9065      1.00000
      7    -137.8776      1.00000
      8    -137.7706      1.00000
      9    -113.1184      1.00000
     10    -106.8465      1.00000
     11    -106.8171      1.00000
     12    -106.7386      1.00000
     13    -106.7108      1.00000
     14    -106.5167      1.00000
     15    -106.4874      1.00000
     16    -106.4711      1.00000
     17    -106.4644      1.00000
     18    -106.3403      1.00000
     19    -106.2379      1.00000
     20    -106.2017      1.00000
     21    -106.1795      1.00000
     22    -106.0619      1.00000
     23    -105.7217      1.00000
     24     -94.5155      1.00000
     25     -94.4939      1.00000
     26     -94.4392      1.00000
     27     -94.4190      1.00000
     28     -94.4002      1.00000
     29     -94.3361      1.00000
     30     -94.0472      1.00000
     31     -94.0347      1.00000
     32     -93.9950      1.00000
     33     -93.9849      1.00000
     34     -93.9846      1.00000
     35     -93.9324      1.00000
     36     -92.4014      1.00000
     37     -92.3573      1.00000
     38     -92.3273      1.00000
     39     -92.1554      1.00000
     40     -92.1240      1.00000
     41     -92.1127      1.00000
     42     -92.0974      1.00000
     43     -92.0832      1.00000
     44     -92.0724      1.00000
     45     -92.0292      1.00000
     46     -91.9678      1.00000
     47     -91.9623      1.00000
     48     -69.0854      1.00000
     49     -69.0133      1.00000
     50     -68.9820      1.00000
     51     -66.5866      1.00000
     52     -66.5752      1.00000
     53     -66.5650      1.00000
     54     -66.5565      1.00000
     55     -66.5448      1.00000
     56     -66.5368      1.00000
     57     -66.4804      1.00000
     58     -66.4698      1.00000
     59     -66.4524      1.00000
     60     -66.4517      1.00000
     61     -66.4444      1.00000
     62     -66.4233      1.00000
     63     -66.2728      1.00000
     64     -66.2490      1.00000
     65     -66.2381      1.00000
     66     -66.2293      1.00000
     67     -66.2281      1.00000
     68     -66.2175      1.00000
     69     -66.2159      1.00000
     70     -66.2049      1.00000
     71     -66.2016      1.00000
     72     -66.1804      1.00000
     73     -66.1691      1.00000
     74     -66.1556      1.00000
     75     -66.0950      1.00000
     76     -66.0748      1.00000
     77     -66.0350      1.00000
     78     -65.9924      1.00000
     79     -65.9765      1.00000
     80     -65.9601      1.00000
     81     -65.9387      1.00000
     82     -65.9351      1.00000
     83     -65.9327      1.00000
     84     -65.9139      1.00000
     85     -65.8923      1.00000
     86     -65.8759      1.00000
     87     -65.8272      1.00000
     88     -65.7931      1.00000
     89     -65.7519      1.00000
     90     -65.4887      1.00000
     91     -65.4493      1.00000
     92     -65.4102      1.00000
     93     -25.6729      1.00000
     94     -25.3502      1.00000
     95     -25.0015      1.00000
     96     -24.9785      1.00000
     97     -24.9271      1.00000
     98     -24.8557      1.00000
     99     -24.7074      1.00000
    100     -24.6370      1.00000
    101     -24.5995      1.00000
    102     -24.4958      1.00000
    103     -24.3090      1.00000
    104     -24.2906      1.00000
    105     -24.2174      1.00000
    106     -24.1625      1.00000
    107     -23.9354      1.00000
    108     -23.3488      1.00000
    109     -23.3174      1.00000
    110     -23.1767      1.00000
    111     -23.1101      1.00000
    112     -22.9312      1.00000
    113     -22.9166      1.00000
    114     -22.8254      1.00000
    115     -22.6544      1.00000
    116     -22.6516      1.00000
    117     -22.6003      1.00000
    118     -22.5478      1.00000
    119     -22.5332      1.00000
    120     -22.4442      1.00000
    121     -22.3909      1.00000
    122     -22.3390      1.00000
    123     -22.3135      1.00000
    124     -22.2786      1.00000
    125     -22.2677      1.00000
    126     -22.2253      1.00000
    127     -22.1790      1.00000
    128     -22.1693      1.00000
    129     -22.1319      1.00000
    130     -22.1052      1.00000
    131     -22.1022      1.00000
    132     -22.0301      1.00000
    133     -22.0257      1.00000
    134     -22.0020      1.00000
    135     -21.9798      1.00000
    136     -21.9532      1.00000
    137     -21.9360      1.00000
    138     -21.9168      1.00000
    139     -21.9108      1.00000
    140     -21.8976      1.00000
    141     -21.8907      1.00000
    142     -21.8696      1.00000
    143     -21.8517      1.00000
    144     -21.8224      1.00000
    145     -21.7952      1.00000
    146     -21.7710      1.00000
    147     -21.7570      1.00000
    148     -21.7529      1.00000
    149     -21.7355      1.00000
    150     -21.7118      1.00000
    151     -21.6734      1.00000
    152     -21.6341      1.00000
    153     -21.0850      1.00000
    154     -20.7736      1.00000
    155     -20.7449      1.00000
    156     -20.5774      1.00000
    157     -20.3662      1.00000
    158     -20.0667      1.00000
    159     -20.0584      1.00000
    160     -20.0346      1.00000
    161     -20.0174      1.00000
    162     -20.0035      1.00000
    163     -19.8634      1.00000
    164     -19.7334      1.00000
    165     -14.1171      1.00000
    166     -13.3040      1.00000
    167     -13.2621      1.00000
    168     -13.1752      1.00000
    169     -13.0281      1.00000
    170     -12.5998      1.00000
    171     -12.1879      1.00000
    172     -12.1783      1.00000
    173     -12.0942      1.00000
    174     -12.0459      1.00000
    175     -11.8330      1.00000
    176     -11.7792      1.00000
    177     -11.7566      1.00000
    178     -11.5200      1.00000
    179     -11.3884      1.00000
    180     -10.8265      1.00000
    181     -10.8186      1.00000
    182     -10.7623      1.00000
    183     -10.7094      1.00000
    184     -10.4529      1.00000
    185     -10.2998      1.00000
    186     -10.2497      1.00000
    187     -10.1810      1.00000
    188     -10.1599      1.00000
    189     -10.1006      1.00000
    190     -10.0205      1.00000
    191      -9.9285      1.00000
    192      -9.8927      1.00000
    193      -9.8110      1.00000
    194      -9.7718      1.00000
    195      -9.6881      1.00000
    196      -9.6542      1.00000
    197      -9.5450      1.00000
    198      -9.5017      1.00000
    199      -9.4136      1.00000
    200      -9.3654      1.00000
    201      -9.3274      1.00000
    202      -9.2759      1.00000
    203      -9.1331      1.00000
    204      -9.1223      1.00000
    205      -9.0755      1.00000
    206      -9.0545      1.00000
    207      -8.9793      1.00000
    208      -8.9262      1.00000
    209      -8.8964      1.00000
    210      -8.8778      1.00000
    211      -8.8591      1.00000
    212      -8.8084      1.00000
    213      -8.7909      1.00000
    214      -8.7723      1.00000
    215      -8.7268      1.00000
    216      -8.6568      1.00000
    217      -8.6128      1.00000
    218      -8.5792      1.00000
    219      -8.5183      1.00000
    220      -8.4835      1.00000
    221      -8.4239      1.00000
    222      -8.3991      1.00000
    223      -8.2901      1.00000
    224      -8.2195      1.00000
    225      -7.9751      1.00000
    226      -7.8035      1.00000
    227      -7.6356      1.00000
    228      -7.6031      1.00000
    229      -7.4557      1.00000
    230      -7.4288      1.00000
    231      -7.3794      1.00000
    232      -7.2634      1.00000
    233      -7.1724      1.00000
    234      -7.1269      1.00000
    235      -7.0641      1.00000
    236      -7.0388      1.00000
    237      -6.9921      1.00000
    238      -6.9545      1.00000
    239      -6.8607      1.00000
    240      -6.8281      1.00000
    241      -6.7830      1.00000
    242      -6.7337      1.00000
    243      -6.6788      1.00000
    244      -6.6366      1.00000
    245      -6.6116      1.00000
    246      -6.5798      1.00000
    247      -6.5688      1.00000
    248      -6.5630      1.00000
    249      -6.5374      1.00000
    250      -6.5038      1.00000
    251      -6.4855      1.00000
    252      -6.4726      1.00000
    253      -6.4560      1.00000
    254      -6.4407      1.00000
    255      -6.3873      1.00000
    256      -6.3788      1.00000
    257      -6.3510      1.00000
    258      -6.3122      1.00000
    259      -6.3054      1.00000
    260      -6.2744      1.00000
    261      -6.2627      1.00000
    262      -6.2176      1.00000
    263      -6.2117      1.00000
    264      -6.1315      1.00000
    265      -6.0991      1.00000
    266      -6.0518      1.00000
    267      -5.9681      1.00000
    268      -5.8962      1.00000
    269      -5.8632      1.00000
    270      -5.8488      1.00000
    271      -5.8321      1.00000
    272      -5.8170      1.00000
    273      -5.8101      1.00000
    274      -5.7805      1.00000
    275      -5.7357      1.00000
    276      -5.6899      1.00000
    277      -5.6764      1.00000
    278      -5.5687      1.00000
    279      -5.5588      1.00000
    280      -5.5113      1.00000
    281      -5.4997      1.00000
    282      -5.4729      1.00000
    283      -5.4186      1.00000
    284      -5.4112      1.00000
    285      -5.3898      1.00000
    286      -5.3656      1.00000
    287      -5.3536      1.00000
    288      -5.3483      1.00000
    289      -5.3297      1.00000
    290      -5.3134      1.00000
    291      -5.2829      1.00000
    292      -5.2532      1.00000
    293      -5.2301      1.00000
    294      -5.2073      1.00000
    295      -5.1771      1.00000
    296      -5.1517      1.00000
    297      -5.1464      1.00000
    298      -5.1231      1.00000
    299      -5.1122      1.00000
    300      -5.1002      1.00000
    301      -5.0922      1.00000
    302      -5.0749      1.00000
    303      -5.0609      1.00000
    304      -5.0550      1.00000
    305      -5.0291      1.00000
    306      -4.9846      1.00000
    307      -4.9792      1.00000
    308      -4.9632      1.00000
    309      -4.9277      1.00000
    310      -4.8977      1.00000
    311      -4.8666      1.00000
    312      -4.7413      1.00000
    313      -4.7360      1.00000
    314      -4.7065      1.00000
    315      -4.6935      1.00000
    316      -4.6633      1.00000
    317      -4.6568      1.00000
    318      -4.6253      1.00000
    319      -4.5825      1.00000
    320      -4.5125      1.00000
    321      -4.4859      1.00000
    322      -4.3896      1.00000
    323      -4.3731      1.00000
    324      -4.3383      1.00000
    325      -4.3303      1.00000
    326      -4.3005      1.00000
    327      -4.2813      1.00000
    328      -4.2418      1.00000
    329      -4.2355      1.00000
    330      -4.1967      1.00000
    331      -4.1878      1.00000
    332      -4.1460      1.00000
    333      -4.1231      1.00000
    334      -4.1052      1.00000
    335      -4.0833      1.00000
    336      -4.0645      1.00000
    337      -4.0457      1.00000
    338      -4.0367      1.00000
    339      -4.0153      1.00000
    340      -3.9874      1.00000
    341      -3.9729      1.00000
    342      -3.9633      1.00000
    343      -3.9415      1.00000
    344      -3.9272      1.00000
    345      -3.8995      1.00000
    346      -3.8819      1.00000
    347      -3.8749      1.00000
    348      -3.8361      1.00000
    349      -3.8266      1.00000
    350      -3.7945      1.00000
    351      -3.7740      1.00000
    352      -3.7567      1.00000
    353      -3.7262      1.00000
    354      -3.7207      1.00000
    355      -3.6938      1.00000
    356      -3.6459      1.00000
    357      -3.6300      1.00000
    358      -3.6007      1.00000
    359      -3.5776      1.00000
    360      -3.5178      1.00000
    361      -3.4632      1.00000
    362      -3.4489      1.00000
    363      -3.4077      1.00000
    364      -3.3809      1.00000
    365      -3.3703      1.00000
    366      -3.3322      1.00000
    367      -3.3057      1.00000
    368      -3.2864      1.00000
    369      -3.2407      1.00000
    370      -3.0757      1.00000
    371      -2.8938      1.00000
    372      -2.8592      1.00000
    373      -2.8231      1.00000
    374      -2.7956      1.00000
    375      -2.7806      1.00000
    376      -2.7110      1.00000
    377      -2.6356      1.00000
    378      -2.6077      1.00000
    379      -2.5760      1.00000
    380      -2.3092      1.00000
    381       0.3276      1.00000
    382       0.3466      1.00000
    383       0.3586      1.00000
    384       0.3850      1.00000
    385       0.4209      1.00000
    386       1.4397      1.00000
    387       3.3566      0.00000
    388       4.0233      0.00000
    389       4.1143      0.00000
    390       4.4320      0.00000
    391       4.5132      0.00000
    392       4.6423      0.00000
    393       4.7621      0.00000
    394       4.9134      0.00000
    395       5.0128      0.00000
    396       5.1478      0.00000
    397       5.1800      0.00000
    398       5.2704      0.00000
    399       5.3693      0.00000
    400       5.4219      0.00000
    401       5.4688      0.00000
    402       5.4959      0.00000
    403       5.5200      0.00000
    404       5.6134      0.00000
    405       5.6304      0.00000
    406       5.7092      0.00000
    407       5.8989      0.00000
    408       5.9589      0.00000
    409       6.0560      0.00000
    410       6.1463      0.00000
    411       6.1964      0.00000
    412       6.2222      0.00000
    413       6.2768      0.00000
    414       6.3106      0.00000
    415       6.3541      0.00000
    416       6.3779      0.00000
    417       6.4577      0.00000
    418       6.4946      0.00000
    419       6.5666      0.00000
    420       6.5859      0.00000
    421       6.6456      0.00000
    422       6.6708      0.00000
    423       6.6971      0.00000
    424       6.7202      0.00000
    425       6.7389      0.00000
    426       6.7515      0.00000
    427       6.7738      0.00000
    428       6.8225      0.00000
    429       6.8449      0.00000
    430       6.8571      0.00000
    431       6.8645      0.00000
    432       6.8931      0.00000
    433       6.9042      0.00000
    434       6.9364      0.00000
    435       6.9565      0.00000
    436       6.9841      0.00000
    437       6.9924      0.00000
    438       7.0652      0.00000
    439       7.0748      0.00000
    440       7.1000      0.00000
    441       7.1142      0.00000
    442       7.1196      0.00000
    443       7.1591      0.00000
    444       7.2018      0.00000
    445       7.2188      0.00000
    446       7.2828      0.00000
    447       7.2947      0.00000
    448       7.3150      0.00000
    449       7.3769      0.00000
    450       7.3838      0.00000
    451       7.4178      0.00000
    452       7.4639      0.00000
    453       7.4792      0.00000
    454       7.5134      0.00000
    455       7.5264      0.00000
    456       7.5644      0.00000
    457       7.6014      0.00000
    458       7.6158      0.00000
    459       7.6704      0.00000
    460       7.6774      0.00000
    461       7.6925      0.00000
    462       7.7098      0.00000
    463       7.7232      0.00000
    464       7.7338      0.00000
    465       7.7623      0.00000
    466       7.7928      0.00000
    467       7.8264      0.00000
    468       7.8536      0.00000
    469       7.8896      0.00000
    470       7.9121      0.00000
    471       7.9215      0.00000
    472       7.9609      0.00000
    473       8.0229      0.00000
    474       8.0383      0.00000
    475       8.0679      0.00000
    476       8.0980      0.00000
    477       8.1137      0.00000
    478       8.1383      0.00000
    479       8.2103      0.00000
    480       8.2239      0.00000
    481       8.2478      0.00000
    482       8.2562      0.00000
    483       8.2986      0.00000
    484       8.3304      0.00000
    485       8.3334      0.00000
    486       8.4068      0.00000
    487       8.4497      0.00000
    488       8.4890      0.00000
    489       8.5096      0.00000
    490       8.5522      0.00000
    491       8.6150      0.00000
    492       8.6496      0.00000
    493       8.6645      0.00000
    494       8.7288      0.00000
    495       8.7680      0.00000
    496       8.8034      0.00000
    497       8.8256      0.00000
    498       8.8602      0.00000
    499       8.8966      0.00000
    500       8.9108      0.00000
    501       8.9609      0.00000
    502       9.0167      0.00000
    503       9.0593      0.00000
    504       9.0845      0.00000
    505       9.0991      0.00000
    506       9.1342      0.00000
    507       9.1816      0.00000
    508       9.2394      0.00000
    509       9.2925      0.00000
    510       9.3357      0.00000
    511       9.4107      0.00000
    512       9.4247      0.00000
    513       9.4808      0.00000
    514       9.5423      0.00000
    515       9.5782      0.00000
    516       9.6272      0.00000
    517       9.6965      0.00000
    518       9.7330      0.00000
    519       9.7894      0.00000
    520       9.8990      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
-79.929  15.854 -16.199   0.009  -0.010   0.027   0.009  -0.010
 15.854   3.755  -6.503  -0.001   0.002  -0.005  -0.001   0.003
-16.199  -6.503  15.853   0.015  -0.036   0.029   0.009  -0.021
  0.009  -0.001   0.015 -72.578   0.002  -0.001 -63.298  -0.004
 -0.010   0.002  -0.036   0.002 -72.571   0.008  -0.004 -63.281
  0.027  -0.005   0.029  -0.001   0.008 -72.572   0.003  -0.003
  0.009  -0.001   0.009 -63.298  -0.004   0.003 -55.253  -0.007
 -0.010   0.003  -0.021  -0.004 -63.281  -0.003  -0.007 -55.231
  0.025  -0.005   0.017   0.003  -0.003 -63.287   0.005  -0.010
  0.009  -0.000  -0.017   8.993   0.050  -0.035   5.378   0.055
 -0.019  -0.003   0.045   0.050   8.891   0.098   0.055   5.264
  0.026   0.001  -0.032  -0.035   0.098   8.938  -0.040   0.108
  0.002   0.019  -0.020   0.008  -0.007   0.006   0.005  -0.006
 -0.002  -0.026   0.030   0.012   0.007  -0.007   0.013   0.006
  0.006   0.023  -0.027   0.004   0.011   0.003   0.004   0.012
  0.001  -0.051   0.059  -0.007   0.022   0.000  -0.006   0.018
  0.005   0.015  -0.018   0.006  -0.006   0.009   0.007  -0.005
  0.028  -0.009  -0.047  -0.009   0.004  -0.003  -0.009   0.003
 -0.039   0.013   0.059  -0.003  -0.006   0.004  -0.001  -0.005
  0.030  -0.011  -0.052  -0.002  -0.002   0.001  -0.001  -0.001
 -0.079   0.026   0.117   0.004  -0.018   0.003   0.003  -0.015
  0.019  -0.007  -0.034  -0.001   0.003  -0.011   0.000   0.002
 -0.055  -0.026   0.013   0.025  -0.005   0.011   0.024  -0.004
  0.076   0.034  -0.017  -0.028   0.017  -0.005  -0.028   0.016
 -0.064  -0.030   0.016  -0.004  -0.033  -0.009  -0.004  -0.034
  0.150   0.066  -0.033  -0.005   0.036  -0.034  -0.004   0.033
 -0.042  -0.020   0.010  -0.012  -0.003   0.027  -0.012  -0.002
  0.003   0.001  -0.003   0.009  -0.007   0.013   0.007  -0.005
 -0.002  -0.002  -0.002  -0.023   0.024  -0.021  -0.016   0.017
  0.001   0.001   0.002   0.015  -0.024   0.007   0.011  -0.017
  0.001   0.000  -0.001   0.007   0.010   0.014   0.005   0.007
  0.003   0.003   0.004   0.007  -0.044   0.024   0.005  -0.031
 -0.002  -0.002  -0.001   0.005   0.018  -0.027   0.004   0.013
  0.000   0.000   0.001  -0.008  -0.002   0.009  -0.006  -0.001
 -0.006  -0.002  -0.003  -0.013   0.020  -0.019  -0.016   0.019
  0.005  -0.002   0.004   0.026  -0.054   0.042   0.035  -0.055
 -0.003   0.002  -0.003  -0.022   0.044  -0.025  -0.027   0.049
 -0.001   0.000  -0.002  -0.005  -0.004  -0.010  -0.009  -0.010
 -0.006   0.003  -0.006  -0.025   0.079  -0.056  -0.023   0.088
  0.005  -0.001   0.004   0.007  -0.043   0.039   0.001  -0.044
 -0.000   0.001  -0.000   0.004   0.005  -0.012   0.009   0.005
 pseudopotential strength for first ion, spin component:           2
-79.961  15.890 -16.199   0.003   0.010   0.014   0.002   0.009
 15.890   3.733  -6.566   0.002  -0.009   0.003   0.003  -0.009
-16.199  -6.566  15.478  -0.003   0.011  -0.004  -0.000   0.004
  0.003   0.002  -0.003 -72.682  -0.013  -0.002 -63.378  -0.012
  0.010  -0.009   0.011  -0.013 -72.658  -0.008  -0.012 -63.356
  0.014   0.003  -0.004  -0.002  -0.008 -72.660  -0.001  -0.008
  0.002   0.003  -0.000 -63.378  -0.012  -0.001 -55.318  -0.011
  0.009  -0.009   0.004  -0.012 -63.356  -0.008  -0.011 -55.298
  0.012   0.004  -0.001  -0.001  -0.008 -63.358  -0.000  -0.007
 -0.011  -0.007   0.022   8.917  -0.002  -0.007   5.298   0.002
  0.037   0.015  -0.045  -0.002   8.921   0.002   0.002   5.294
 -0.014  -0.012   0.031  -0.007   0.002   8.923  -0.009   0.010
 -0.000   0.004   0.010   0.007   0.000   0.001   0.006  -0.001
 -0.017  -0.000  -0.020   0.016  -0.002   0.000   0.013   0.000
  0.010   0.001   0.017  -0.000   0.017  -0.005   0.000   0.013
 -0.012  -0.003  -0.037   0.000   0.005   0.016  -0.001   0.007
  0.013  -0.001   0.013   0.002  -0.000   0.006   0.002  -0.001
  0.014   0.001  -0.032  -0.002  -0.007   0.007  -0.000  -0.005
 -0.001  -0.005   0.043  -0.017   0.010  -0.007  -0.017   0.009
  0.004   0.004  -0.034   0.003  -0.021   0.009   0.001  -0.020
 -0.018  -0.008   0.080  -0.007   0.014  -0.027  -0.005   0.011
 -0.003   0.004  -0.024   0.002  -0.005  -0.000  -0.000  -0.004
 -0.021  -0.014   0.005  -0.008   0.011  -0.016  -0.008   0.011
  0.011   0.018  -0.009   0.021  -0.019   0.011   0.020  -0.019
 -0.012  -0.015   0.006  -0.003   0.029  -0.007  -0.003   0.027
  0.034   0.034  -0.014   0.011  -0.031   0.039   0.011  -0.032
 -0.003  -0.010   0.005  -0.002   0.009  -0.010  -0.002   0.009
  0.004   0.001  -0.011   0.003   0.002   0.003   0.002   0.001
 -0.006  -0.000   0.017  -0.005  -0.001  -0.001  -0.003  -0.002
  0.004   0.000  -0.011   0.003  -0.002  -0.003   0.002  -0.000
  0.001   0.000  -0.003   0.004   0.004   0.005   0.002   0.003
  0.007   0.000  -0.022  -0.003  -0.002  -0.001  -0.002   0.001
 -0.005  -0.000   0.014   0.005  -0.001  -0.004   0.003  -0.001
  0.000   0.000  -0.001  -0.004   0.000   0.003  -0.002   0.000
 -0.006  -0.006  -0.000  -0.008  -0.011  -0.000  -0.008  -0.009
  0.005   0.007   0.002   0.009   0.021  -0.006   0.011   0.016
 -0.003  -0.005  -0.001  -0.008  -0.004   0.017  -0.009  -0.001
 -0.001  -0.002   0.000  -0.011  -0.016  -0.014  -0.011  -0.015
 -0.006  -0.009  -0.002   0.017  -0.015   0.019   0.015  -0.008
  0.005   0.006   0.001  -0.021   0.012   0.002  -0.019   0.009
 -0.000  -0.001   0.000   0.009  -0.003  -0.008   0.009  -0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.000  -0.000   0.001  -0.000   0.000  -0.001  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001
  0.005   1.100  -0.001   0.039  -0.084   0.029  -0.042   0.090  -0.031   0.002  -0.004   0.002  -0.098   0.130  -0.113   0.247
  0.005  -0.001   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  -0.000
  0.000   0.039  -0.001   2.114  -0.205   0.166  -0.139   0.219  -0.177   0.005  -0.005   0.004   0.008   0.002   0.014  -0.038
 -0.000  -0.084   0.002  -0.205   2.528  -0.382   0.219  -0.580   0.408  -0.005   0.016  -0.010  -0.027   0.044  -0.013   0.080
  0.001   0.029  -0.002   0.166  -0.382   2.339  -0.177   0.408  -0.379   0.004  -0.010   0.011   0.050  -0.036   0.028  -0.064
 -0.000  -0.042   0.001  -0.139   0.219  -0.177   0.170  -0.234   0.189  -0.004   0.006  -0.005  -0.009  -0.003  -0.015   0.041
  0.000   0.090  -0.002   0.219  -0.580   0.408  -0.234   0.640  -0.435   0.006  -0.017   0.011   0.029  -0.048   0.014  -0.087
 -0.001  -0.031   0.002  -0.177   0.408  -0.379   0.189  -0.435   0.426  -0.005   0.011  -0.011  -0.054   0.039  -0.031   0.069
 -0.000   0.002  -0.000   0.005  -0.005   0.004  -0.004   0.006  -0.005   0.000  -0.000   0.000  -0.000   0.001   0.001  -0.001
  0.000  -0.004   0.000  -0.005   0.016  -0.010   0.006  -0.017   0.011  -0.000   0.000  -0.000  -0.001   0.001   0.000   0.003
 -0.000   0.002  -0.000   0.004  -0.010   0.011  -0.005   0.011  -0.011   0.000  -0.000   0.000   0.001  -0.001   0.001  -0.002
 -0.000  -0.098   0.000   0.008  -0.027   0.050  -0.009   0.029  -0.054  -0.000  -0.001   0.001   1.994   0.012  -0.013   0.025
  0.000   0.130  -0.000   0.002   0.044  -0.036  -0.003  -0.048   0.039   0.001   0.001  -0.001   0.012   1.983   0.017  -0.040
 -0.000  -0.113   0.000   0.014  -0.013   0.028  -0.015   0.014  -0.031   0.001   0.000   0.001  -0.013   0.017   1.991   0.033
  0.001   0.247  -0.000  -0.038   0.080  -0.064   0.041  -0.087   0.069  -0.001   0.003  -0.002   0.025  -0.040   0.033   1.930
 -0.000  -0.076   0.000   0.036  -0.027   0.012  -0.039   0.030  -0.013   0.002  -0.001   0.000  -0.006   0.011  -0.012   0.023
 -0.000   0.010   0.000  -0.011   0.015  -0.016   0.012  -0.016   0.017  -0.000   0.000  -0.000  -0.010   0.001   0.002  -0.000
  0.000  -0.011  -0.000   0.014  -0.023   0.017  -0.016   0.025  -0.018   0.000  -0.001   0.000   0.001  -0.010  -0.001   0.002
 -0.000   0.008   0.000  -0.005   0.024  -0.011   0.006  -0.027   0.011  -0.000   0.001  -0.000   0.002  -0.001  -0.013  -0.002
  0.001  -0.021  -0.000   0.017  -0.045   0.039  -0.019   0.049  -0.043   0.000  -0.001   0.001  -0.000   0.002  -0.002  -0.008
 -0.000   0.005   0.000  -0.004   0.012  -0.014   0.004  -0.013   0.015  -0.000   0.000  -0.000  -0.000  -0.001   0.002  -0.001
 -0.000   0.001   0.000  -0.002   0.002  -0.002   0.002  -0.002   0.002  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.001  -0.000   0.002  -0.003   0.002  -0.002   0.003  -0.003   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.001   0.000  -0.001   0.004  -0.001   0.001  -0.004   0.002  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.003  -0.000   0.002  -0.007   0.006  -0.003   0.007  -0.006   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.001   0.000  -0.000   0.002  -0.002   0.001  -0.002   0.002  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.001   0.000   0.000  -0.005   0.006  -0.009   0.004  -0.006   0.007  -0.000   0.000  -0.000   0.003   0.001   0.002   0.000
  0.001  -0.003  -0.000   0.013  -0.017   0.016  -0.009   0.015  -0.013   0.000  -0.000   0.000  -0.005   0.002  -0.001   0.001
 -0.001   0.002   0.000  -0.007   0.014  -0.006   0.005  -0.011   0.007  -0.000   0.000  -0.000  -0.002  -0.007   0.001  -0.000
 -0.000   0.000   0.000  -0.004  -0.002  -0.008   0.003  -0.001   0.006  -0.000   0.000  -0.000  -0.002  -0.001  -0.005  -0.002
 -0.001   0.004   0.000  -0.007   0.027  -0.017   0.007  -0.022   0.015  -0.000   0.001  -0.000   0.001  -0.000   0.002  -0.006
  0.001  -0.002  -0.000   0.001  -0.013   0.015  -0.003   0.011  -0.011   0.000  -0.000   0.000  -0.000  -0.001  -0.001   0.002
 -0.000   0.000   0.000   0.003   0.001  -0.003  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.002  -0.001   0.000   0.001
 -0.000   0.000   0.000  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.002  -0.002   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   0.002  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.003  -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  -0.000  -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   0.001  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001
 -0.000  -0.611   0.001  -0.153   0.363  -0.255   0.167  -0.396   0.278  -0.005   0.011  -0.008  -0.069   0.107  -0.098   0.208
  0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.001  -0.001   0.001  -0.002
 -0.000  -0.153   0.000  -0.042   0.077  -0.058   0.043  -0.087   0.065  -0.001   0.002  -0.002  -0.045   0.070  -0.002   0.031
  0.001   0.363  -0.001   0.077  -0.190   0.130  -0.087   0.211  -0.147   0.002  -0.006   0.004   0.022  -0.057   0.088  -0.105
 -0.001  -0.255   0.000  -0.058   0.130  -0.105   0.065  -0.147   0.116  -0.002   0.004  -0.003  -0.042   0.028  -0.005   0.111
  0.000   0.167  -0.000   0.043  -0.087   0.065  -0.044   0.098  -0.073   0.001  -0.003   0.002   0.049  -0.076   0.002  -0.034
 -0.001  -0.396   0.001  -0.087   0.211  -0.147   0.098  -0.234   0.167  -0.003   0.007  -0.005  -0.024   0.062  -0.096   0.114
  0.001   0.278  -0.001   0.065  -0.147   0.116  -0.073   0.167  -0.127   0.002  -0.005   0.004   0.046  -0.031   0.006  -0.121
 -0.000  -0.005   0.000  -0.001   0.002  -0.002   0.001  -0.003   0.002  -0.000   0.000  -0.000  -0.002   0.003  -0.000   0.001
  0.000   0.011  -0.000   0.002  -0.006   0.004  -0.003   0.007  -0.005   0.000  -0.000   0.000   0.001  -0.002   0.003  -0.004
 -0.000  -0.008   0.000  -0.002   0.004  -0.003   0.002  -0.005   0.004  -0.000   0.000  -0.000  -0.002   0.001  -0.000   0.004
 -0.000  -0.069   0.001  -0.045   0.022  -0.042   0.049  -0.024   0.046  -0.002   0.001  -0.002  -0.002   0.010  -0.011   0.020
  0.000   0.107  -0.001   0.070  -0.057   0.028  -0.076   0.062  -0.031   0.003  -0.002   0.001   0.010  -0.011   0.016  -0.032
 -0.000  -0.098   0.001  -0.002   0.088  -0.005   0.002  -0.096   0.006  -0.000   0.003  -0.000  -0.011   0.016  -0.009   0.030
  0.001   0.208  -0.002   0.031  -0.105   0.111  -0.034   0.114  -0.121   0.001  -0.004   0.004   0.020  -0.032   0.030  -0.056
 -0.000  -0.064   0.000   0.009   0.023  -0.053  -0.010  -0.025   0.057   0.000   0.001  -0.002  -0.006   0.011  -0.009   0.018
 -0.000   0.005  -0.000   0.001  -0.002   0.002  -0.001   0.002  -0.002   0.000  -0.000   0.000  -0.004   0.002   0.003  -0.001
  0.000  -0.007   0.000  -0.002   0.004  -0.003   0.002  -0.004   0.003  -0.000   0.000  -0.000   0.002  -0.005  -0.001   0.004
 -0.000   0.007  -0.000   0.001  -0.004   0.002  -0.001   0.004  -0.002   0.000  -0.000   0.000   0.003  -0.001  -0.007  -0.003
  0.001  -0.014   0.000  -0.003   0.008  -0.006   0.003  -0.008   0.006  -0.000   0.000  -0.000  -0.001   0.004  -0.003   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   0.001  -0.003   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  -0.001  -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  -0.001  -0.000  -0.000   0.000
  0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001
 -0.001  -0.002   0.000  -0.000   0.001  -0.000   0.000  -0.001   0.001  -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   0.003  -0.000  -0.001  -0.002  -0.000  -0.001   0.002  -0.001   0.000  -0.000   0.000   0.004  -0.001   0.000  -0.001
 -0.001  -0.004   0.000   0.002   0.002  -0.000   0.001  -0.003   0.002  -0.000   0.000  -0.000  -0.005   0.004  -0.001   0.004
  0.001   0.003  -0.000  -0.002   0.001   0.002  -0.001   0.002  -0.001   0.000  -0.000   0.000  -0.000  -0.006   0.003  -0.001
  0.000   0.002  -0.000  -0.001  -0.003  -0.002  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.001  -0.002  -0.006  -0.003
  0.001   0.005  -0.000   0.002   0.001   0.001  -0.002   0.004  -0.003   0.000  -0.000   0.000   0.000  -0.001   0.005  -0.008
 -0.001  -0.003   0.000  -0.003   0.001   0.002   0.001  -0.002   0.002  -0.000   0.000  -0.000  -0.001  -0.001  -0.001   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  -0.002   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.001  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000
  0.000   0.000   0.000   0.000   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   0.001   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  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0047: real time      0.0047
    FORNL :  cpu time      0.2601: real time      0.2609
    STRESS:  cpu time      2.8754: real time      2.8831
    FORCOR:  cpu time      0.4119: real time      0.4129
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   962.05890   962.05890   962.05890
  Ewald   -1131.71002   465.03972 -2835.24002  1934.80763  -567.12577  1169.54865
  Hartree 22066.30352 23497.05104 20378.75486  1768.54644  -501.46403  1164.15360
  E(xc)   -4580.99240 -4581.19841 -4580.18724     0.33852    -0.16822     0.25352
  Local  -36289.47283-39320.50444-32897.92197 -3702.01444  1068.86355 -2339.16144
  n-local   424.55656   430.06643   416.19027    -3.13831    10.31783     3.45009
  augment  3760.75355  3761.49228  3761.95570     0.20973     0.37306     2.19069
  Kinetic 14788.55422 14786.05126 14794.42701     1.27443   -10.76940    -0.44359
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.05150     0.05678     0.03752     0.02401     0.02701    -0.00847
  in kB       0.03468     0.03824     0.02527     0.01617     0.01819    -0.00571
  external pressure =        0.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2379.31
      direct lattice vectors                 reciprocal lattice vectors
    13.711655836  0.055831509  0.034055188     0.072760900  0.041946445 -0.000421571
    -6.812659528 11.817738564  0.040034687    -0.000342647  0.084422541 -0.000445891
     0.040178371  0.077536771 14.649500766    -0.000168208 -0.000328224  0.068263910

  length of vectors
    13.711811794 13.640853250 14.649761054     0.083987086  0.084424414  0.068264907


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.426E+03 0.151E+03 -.147E+04   -.428E+03 -.153E+03 0.148E+04   0.254E+01 0.218E+01 -.607E+01
   -.189E+03 0.154E+03 -.229E+03   0.192E+03 -.148E+03 0.230E+03   -.330E+01 -.603E+01 -.135E+01
   -.306E+03 0.318E+03 -.256E+02   0.311E+03 -.312E+03 0.270E+02   -.430E+01 -.658E+01 -.136E+01
   0.263E+03 -.123E+03 0.136E+03   -.268E+03 0.115E+03 -.138E+03   0.497E+01 0.773E+01 0.179E+01
   0.234E+03 -.174E+03 0.253E+03   -.238E+03 0.168E+03 -.254E+03   0.380E+01 0.574E+01 0.104E+01
   0.194E+03 -.217E+03 0.223E+03   -.196E+03 0.209E+03 -.221E+03   0.215E+01 0.751E+01 -.235E+01
   0.331E+03 -.956E+02 0.289E+03   -.334E+03 0.899E+02 -.287E+03   0.314E+01 0.568E+01 -.247E+01
   -.263E+03 0.792E+02 -.282E+03   0.266E+03 -.735E+02 0.279E+03   -.300E+01 -.568E+01 0.234E+01
   -.499E+03 0.190E+03 -.179E+02   0.505E+03 -.185E+03 0.161E+02   -.550E+01 -.541E+01 0.181E+01
   -.182E+03 -.131E+03 0.904E+02   0.181E+03 0.129E+03 -.895E+02   0.406E+00 0.177E+01 -.888E+00
   0.254E+03 -.437E+02 0.103E+03   -.254E+03 0.431E+02 -.103E+03   -.876E-01 0.533E+00 -.337E+00
   -.481E+02 0.179E+03 0.114E+03   0.442E+02 -.182E+03 -.117E+03   0.387E+01 0.307E+01 0.331E+01
   -.283E+03 0.338E+02 -.133E+03   0.283E+03 -.330E+02 0.132E+03   0.435E+00 -.832E+00 0.801E+00
   0.607E+02 -.196E+03 -.127E+03   -.567E+02 0.200E+03 0.131E+03   -.400E+01 -.318E+01 -.374E+01
   0.186E+03 0.139E+03 -.107E+03   -.185E+03 -.138E+03 0.106E+03   -.650E+00 -.130E+01 0.119E+01
   -.161E+03 0.264E+03 0.178E+03   0.156E+03 -.261E+03 -.181E+03   0.536E+01 -.299E+01 0.259E+01
   -.171E+03 -.203E+03 0.239E+03   0.175E+03 0.199E+03 -.231E+03   -.368E+01 0.343E+01 -.802E+01
   -.274E+03 -.131E+03 0.325E+03   0.276E+03 0.132E+03 -.319E+03   -.148E+01 -.675E+00 -.655E+01
   0.311E+02 0.355E+03 0.273E+03   -.330E+02 -.347E+03 -.275E+03   0.192E+01 -.815E+01 0.146E+01
   -.186E+02 -.300E+03 -.266E+03   0.200E+02 0.292E+03 0.267E+03   -.148E+01 0.821E+01 -.143E+01
   0.200E+03 0.120E+03 -.309E+03   -.203E+03 -.119E+03 0.302E+03   0.257E+01 -.843E+00 0.720E+01
   -.151E+02 -.498E+03 0.107E+02   0.201E+02 0.499E+03 -.697E+01   -.501E+01 -.847E+00 -.373E+01
   0.343E+03 0.180E+03 -.171E+03   -.347E+03 -.177E+03 0.163E+03   0.431E+01 -.327E+01 0.830E+01
   -.222E+02 -.102E+03 -.756E+02   0.226E+02 0.102E+03 0.759E+02   -.423E+00 -.380E+00 -.274E+00
   -.125E+02 -.117E+03 -.135E+03   0.128E+02 0.115E+03 0.140E+03   -.351E+00 0.158E+01 -.465E+01
   0.121E+03 0.333E+02 -.122E+03   -.124E+03 -.338E+02 0.119E+03   0.351E+01 0.439E+00 0.248E+01
   0.170E+03 0.715E+02 -.344E+02   -.172E+03 -.698E+02 0.305E+02   0.270E+01 -.179E+01 0.407E+01
   0.111E+03 -.952E+01 -.536E+02   -.110E+03 0.114E+02 0.508E+02   -.177E+01 -.193E+01 0.293E+01
   0.414E+02 -.195E+03 -.477E+02   -.408E+02 0.194E+03 0.517E+02   -.653E+00 0.834E+00 -.419E+01
   -.936E+02 0.698E+02 -.736E+02   0.931E+02 -.694E+02 0.733E+02   0.501E+00 -.416E+00 0.303E+00
   0.261E+02 0.135E+03 0.102E+03   -.271E+02 -.134E+03 -.106E+03   0.104E+01 -.863E+00 0.431E+01
   -.139E+03 0.853E+00 0.677E+02   0.141E+03 -.271E+01 -.637E+02   -.243E+01 0.194E+01 -.423E+01
   0.994E+01 0.140E+03 0.140E+03   -.104E+02 -.139E+03 -.145E+03   0.440E+00 -.132E+01 0.449E+01
   0.130E+02 0.938E+02 0.611E+02   -.132E+02 -.943E+02 -.616E+02   0.194E+00 0.560E+00 0.515E+00
   -.146E+03 -.517E+02 0.129E+03   0.149E+03 0.517E+02 -.127E+03   -.360E+01 -.573E-01 -.184E+01
   0.901E+02 -.617E+02 0.630E+02   -.895E+02 0.613E+02 -.629E+02   -.598E+00 0.398E+00 -.125E+00
   -.105E+03 0.542E+01 0.485E+02   0.104E+03 -.728E+01 -.457E+02   0.182E+01 0.194E+01 -.290E+01
   -.165E+03 0.177E+02 -.221E+03   0.168E+03 -.423E+02 0.236E+03   -.270E+01 0.247E+02 -.155E+02
   -.140E+03 0.489E+01 -.305E+03   0.141E+03 -.336E+02 0.321E+03   -.112E+01 0.288E+02 -.156E+02
   0.171E+03 -.140E+03 -.344E+03   -.163E+03 0.152E+03 0.369E+03   -.770E+01 -.124E+02 -.254E+02
   -.290E+03 -.418E+02 0.236E+03   0.312E+03 0.434E+02 -.243E+03   -.215E+02 -.164E+01 0.659E+01
   0.172E+03 -.171E+02 0.249E+03   -.177E+03 0.451E+02 -.262E+03   0.509E+01 -.281E+02 0.124E+02
   0.185E+03 -.203E+02 -.177E+03   -.175E+03 0.346E+02 0.197E+03   -.100E+02 -.144E+02 -.202E+02
   -.800E+02 -.132E+03 0.119E+03   0.107E+03 0.122E+03 -.120E+03   -.274E+02 0.100E+02 0.129E+01
   0.488E+02 -.204E+03 -.259E+03   -.282E+02 0.220E+03 0.281E+03   -.207E+02 -.152E+02 -.222E+02
   0.158E+03 -.204E+02 0.204E+03   -.161E+03 0.451E+02 -.219E+03   0.314E+01 -.247E+02 0.148E+02
   0.116E+03 0.147E+02 0.308E+03   -.116E+03 0.132E+02 -.323E+03   0.343E+00 -.280E+02 0.151E+02
   -.237E+02 -.432E+02 -.147E+03   0.287E+02 0.149E+02 0.159E+03   -.504E+01 0.284E+02 -.116E+02
   -.193E+03 0.235E+02 0.202E+03   0.212E+03 -.208E+02 -.203E+03   -.194E+02 -.272E+01 0.122E+01
   0.215E+03 -.124E+02 -.182E+03   -.234E+03 0.979E+01 0.183E+03   0.196E+02 0.264E+01 -.829E+00
   -.156E+03 0.168E+03 0.261E+03   0.145E+03 -.182E+03 -.282E+03   0.105E+02 0.140E+02 0.212E+02
   0.442E+02 -.813E+02 -.119E+02   -.601E+02 0.822E+02 0.151E+02   0.160E+02 -.930E+00 -.319E+01
   -.512E+02 0.199E+03 0.249E+03   0.302E+02 -.215E+03 -.270E+03   0.210E+02 0.159E+02 0.213E+02
   0.776E+02 0.130E+03 -.128E+03   -.104E+03 -.120E+03 0.130E+03   0.269E+02 -.103E+02 -.156E+01
   -.173E+03 0.119E+03 0.349E+03   0.165E+03 -.130E+03 -.374E+03   0.802E+01 0.110E+02 0.252E+02
   -.214E+03 -.278E+03 0.813E+02   0.209E+03 0.308E+03 -.728E+02   0.561E+01 -.301E+02 -.852E+01
   -.160E+03 -.296E+03 0.254E+02   0.152E+03 0.329E+03 -.199E+02   0.790E+01 -.328E+02 -.550E+01
   0.374E+03 -.611E+02 -.489E+02   -.401E+03 0.472E+02 0.630E+02   0.275E+02 0.139E+02 -.141E+02
   -.315E+03 0.296E+03 -.114E+03   0.328E+03 -.306E+03 0.125E+03   -.127E+02 0.108E+02 -.117E+02
   -.770E+02 -.348E+03 0.148E+03   0.618E+02 0.378E+03 -.148E+03   0.152E+02 -.299E+02 -.406E+00
   0.416E+03 -.172E+03 0.887E+01   -.443E+03 0.172E+03 0.735E+01   0.275E+02 -.324E+00 -.163E+02
   -.176E+03 0.220E+03 -.184E+03   0.185E+03 -.230E+03 0.195E+03   -.856E+01 0.979E+01 -.116E+02
   0.411E+03 -.197E+03 0.719E+02   -.443E+03 0.194E+03 -.624E+02   0.316E+02 0.327E+01 -.947E+01
   -.621E+02 0.289E+03 0.449E+02   0.833E+02 -.295E+03 -.299E+02   -.213E+02 0.545E+01 -.151E+02
   0.156E+03 -.357E+03 0.186E+03   -.166E+03 0.368E+03 -.198E+03   0.101E+02 -.111E+02 0.120E+02
   -.381E+03 0.202E+03 -.643E+02   0.411E+03 -.199E+03 0.530E+02   -.307E+02 -.258E+01 0.113E+02
   0.201E+03 -.236E+03 0.170E+03   -.210E+03 0.246E+03 -.182E+03   0.890E+01 -.101E+02 0.116E+02
   0.562E+02 -.264E+03 -.546E+02   -.771E+02 0.268E+03 0.395E+02   0.210E+02 -.493E+01 0.152E+02
   -.407E+03 0.296E+02 0.995E+01   0.434E+03 -.132E+02 -.206E+02   -.276E+02 -.165E+02 0.107E+02
   -.410E+03 0.248E+03 0.537E+01   0.438E+03 -.248E+03 -.200E+02   -.282E+02 -.280E+00 0.147E+02
   0.166E+03 0.312E+03 -.111E+03   -.152E+03 -.342E+03 0.111E+03   -.144E+02 0.298E+02 0.478E+00
   0.170E+03 0.270E+03 -.123E+03   -.162E+03 -.300E+03 0.117E+03   -.790E+01 0.307E+02 0.619E+01
   0.171E+03 0.321E+03 -.295E+02   -.164E+03 -.354E+03 0.233E+02   -.727E+01 0.332E+02 0.620E+01
   0.621E+02 -.135E+03 -.323E+03   -.402E+02 0.140E+03 0.347E+03   -.220E+02 -.541E+01 -.240E+02
   0.477E+02 -.218E+03 -.365E+03   -.241E+02 0.230E+03 0.386E+03   -.236E+02 -.121E+02 -.204E+02
   0.686E+02 0.956E+02 -.344E+03   -.799E+02 -.744E+02 0.361E+03   0.113E+02 -.212E+02 -.177E+02
   -.601E+02 0.263E+03 0.340E+03   0.365E+02 -.278E+03 -.364E+03   0.236E+02 0.148E+02 0.238E+02
   -.103E+03 -.103E+03 0.263E+03   0.117E+03 0.806E+02 -.277E+03   -.139E+02 0.227E+02 0.136E+02
   0.188E+03 0.158E+03 -.208E+03   -.202E+03 -.135E+03 0.221E+03   0.138E+02 -.228E+02 -.130E+02
   -.631E+02 0.126E+03 0.307E+03   0.418E+02 -.132E+03 -.332E+03   0.213E+02 0.620E+01 0.247E+02
   0.135E+03 0.123E+03 -.208E+03   -.154E+03 -.108E+03 0.220E+03   0.196E+02 -.151E+02 -.115E+02
   -.127E+03 -.120E+03 0.197E+03   0.147E+03 0.104E+03 -.208E+03   -.198E+02 0.152E+02 0.110E+02
   -.980E+02 -.105E+03 0.382E+03   0.109E+03 0.840E+02 -.404E+03   -.109E+02 0.207E+02 0.224E+02
   0.885E+02 -.411E+03 -.248E+03   -.660E+02 0.427E+03 0.271E+03   -.226E+02 -.159E+02 -.237E+02
   -.444E+02 0.247E+03 0.362E+03   0.206E+02 -.259E+03 -.382E+03   0.239E+02 0.114E+02 0.200E+02
   0.222E+03 -.956E+02 0.398E+03   -.234E+03 0.932E+02 -.420E+03   0.121E+02 0.231E+01 0.221E+02
   -.186E+03 0.686E+02 -.399E+03   0.196E+03 -.666E+02 0.418E+03   -.102E+02 -.200E+01 -.196E+02
   0.211E+03 -.730E+02 0.395E+03   -.220E+03 0.702E+02 -.414E+03   0.977E+01 0.272E+01 0.188E+02
   0.173E+03 -.106E+02 0.273E+03   -.169E+03 0.310E+02 -.296E+03   -.388E+01 -.204E+02 0.222E+02
   -.183E+03 0.154E+02 -.288E+03   0.179E+03 -.353E+02 0.310E+03   0.427E+01 0.200E+02 -.222E+02
   -.346E+03 0.205E+03 -.282E+03   0.359E+03 -.204E+03 0.302E+03   -.131E+02 -.683E+00 -.202E+02
   0.124E+03 -.243E+03 -.910E+02   -.129E+03 0.256E+03 0.705E+02   0.463E+01 -.134E+02 0.206E+02
   0.144E+03 -.270E+03 -.225E+03   -.150E+03 0.286E+03 0.217E+03   0.617E+01 -.162E+02 0.725E+01
   0.983E+02 0.278E+03 -.869E+02   -.989E+02 -.295E+03 0.614E+02   0.608E+00 0.171E+02 0.257E+02
   -.472E+03 0.252E+02 0.578E+02   0.495E+03 -.307E+02 -.649E+02   -.238E+02 0.550E+01 0.715E+01
   0.197E+03 0.374E+03 0.277E+02   -.203E+03 -.401E+03 -.510E+02   0.582E+01 0.264E+02 0.234E+02
   0.106E+03 0.275E+03 -.284E+02   -.106E+03 -.298E+03 0.526E+01   -.245E+00 0.228E+02 0.232E+02
   -.374E+03 0.677E+02 -.916E+02   0.399E+03 -.749E+02 0.731E+02   -.252E+02 0.727E+01 0.186E+02
   -.429E+03 -.113E+02 0.183E+03   0.444E+03 0.130E+02 -.191E+03   -.144E+02 -.166E+01 0.841E+01
   0.119E+03 -.352E+03 -.140E+03   -.118E+03 0.371E+03 0.131E+03   -.345E+00 -.188E+02 0.842E+01
   0.405E+03 -.882E+02 -.127E+03   -.424E+03 0.926E+02 0.134E+03   0.185E+02 -.439E+01 -.754E+01
   -.768E+02 0.310E+03 0.175E+03   0.767E+02 -.328E+03 -.167E+03   0.395E-01 0.176E+02 -.816E+01
   0.531E+03 -.477E+02 -.460E+02   -.555E+03 0.529E+02 0.536E+02   0.235E+02 -.524E+01 -.757E+01
   0.370E+03 -.566E+02 0.783E+02   -.395E+03 0.635E+02 -.601E+02   0.250E+02 -.695E+01 -.182E+02
   -.129E+03 0.237E+03 0.775E+02   0.132E+03 -.250E+03 -.573E+02   -.306E+01 0.134E+02 -.202E+02
   -.159E+03 0.332E+03 0.248E+03   0.166E+03 -.349E+03 -.241E+03   -.735E+01 0.172E+02 -.763E+01
   -.183E+03 -.307E+03 -.116E+02   0.188E+03 0.333E+03 0.354E+02   -.514E+01 -.261E+02 -.239E+02
   -.102E+03 -.289E+03 0.157E+02   0.102E+03 0.313E+03 0.690E+01   -.499E+00 -.239E+02 -.227E+02
   -.160E+03 -.272E+03 0.137E+03   0.162E+03 0.282E+03 -.112E+03   -.195E+01 -.104E+02 -.256E+02
 -----------------------------------------------------------------------------------------------
   0.301E+01 0.288E+01 -.776E+00   0.739E-12 -.909E-12 -.131E-11   -.310E+01 -.297E+01 0.385E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.44140      4.37901      8.39390        -0.021024      0.019177     -0.110505
      1.55419      5.24473     11.35152         0.002818     -0.001983     -0.003026
      8.43418      1.27284      6.43170         0.005828      0.004116      0.002303
     -1.50070     10.68254      8.27087         0.007207     -0.004594      0.004741
      5.37450      6.71135      3.32363        -0.007364     -0.009909      0.000444
     -2.99891      8.01143      8.15965        -0.001775     -0.004731      0.003664
      3.75393      4.06660      3.39540         0.000782     -0.002728      0.007268
      3.17400      7.87827     11.30117         0.001529      0.016306     -0.012771
      9.89488      3.97967      6.58563        -0.006762     -0.013683     -0.003742
     -3.64750     11.87034     13.16175        -0.009071      0.007408      0.001300
     -1.50836      2.76480     13.07067         0.002045     -0.002454     -0.000673
      5.37676      9.18246     13.19412        -0.006031     -0.001803      0.002364
      8.44290      9.18949      1.65503        -0.001300     -0.005699     -0.000691
      1.56825      2.76694      1.48082         0.028130      0.005427      0.004158
     10.58177      0.07533      1.54819         0.006252     -0.004572     -0.003913
     -1.49811      5.28730      8.21106         0.005898      0.008344      0.015803
      3.13225      7.86084      8.26267        -0.003600      0.000270      0.003835
      9.94882      3.93110      3.37818        -0.010134      0.010393     -0.003594
      5.28545      1.31365      3.43627        -0.015838     -0.009457      0.001315
      1.65133     10.63444     11.27518         0.003307     -0.001392     -0.003134
     -3.03289      8.04046     11.30655        -0.004415      0.000568     -0.007843
      8.40101      6.69929      6.51887         0.002955      0.020059     -0.012257
      3.79504      4.09755      6.43811        -0.007569      0.003316      0.010445
     -1.50085      2.68542      1.62013         0.001764     -0.003706      0.000191
     -1.43015     10.73610     11.39975        -0.004051      0.001106     -0.003252
     -1.46766      5.30226     11.41127        -0.001142      0.000765     -0.002617
      5.36165      1.30160      6.50285         0.008946      0.001160      0.020957
      5.38667      9.16223      1.67211        -0.004918      0.002594      0.003259
      5.36364      6.82195      6.43523         0.000682      0.003564      0.000779
     -3.69413     11.80670      1.57403        -0.002015      0.005717     -0.000767
      1.53981      5.16629      8.23144        -0.004057     -0.001481      0.004546
      1.56479     10.65604      8.20142        -0.006478      0.004856     -0.011636
      8.37548      1.19964      3.31354         0.001583      0.004532      0.005059
      8.44081      9.24963     13.10851         0.003834     -0.000259      0.000232
      8.40570      6.61994      3.27190         0.001139     -0.006014     -0.006170
     10.64489      0.14079     13.12979         0.002128      0.000272      0.004490
      1.55032      2.78981     13.01672         0.000159     -0.002155     -0.004223
     11.72078      1.31754      1.95704        -0.000402     -0.002297     -0.001965
     -1.88553      9.32901     11.71274        -0.000044      0.000683     -0.000319
      0.02819      5.49249     11.87584        -0.000131      0.000700     -0.000007
     -1.79239      6.96245      8.00695        -0.006590     -0.006305      0.001681
      1.93279      6.61381      7.97507         0.003648      0.003051      0.002997
      6.86797      1.52346      6.83242        -0.027097     -0.007159     -0.004540
      4.91384     10.88171     13.16617        -0.002394      0.003957      0.001712
      6.79063      9.49158      2.16337         0.007829      0.002085      0.000230
     -4.79234     10.62419     12.78266         0.000276      0.003461      0.002852
      8.84639      2.60270      3.00564        -0.005442     -0.005427      0.005425
      4.98308      5.37067      6.67777        -0.010243     -0.007828     -0.001099
      4.93551      2.96882      3.40137         0.002538     -0.008657      0.004327
      1.99137      8.97505     11.29156        -0.001911      0.008016     -0.005388
      0.06586     10.43641      7.83851         0.013899     -0.000913      0.003269
      8.63972      4.99632      6.87891        -0.001129      0.015723     -0.021986
      0.13835      2.44624     12.56059         0.005612      0.000237      0.003275
      2.04642      1.07491      1.53119         0.004926      0.000826      0.003392
      6.90655      6.47485      2.81244         0.019628     -0.010416      0.000604
     11.35763      3.76098      2.38846        -0.010881      0.007742      0.008251
     -2.29811     11.78169     12.06823         0.001119      0.000457      0.001023
     -2.06226      4.18257     12.24739        -0.000351     -0.000167     -0.000613
     11.13077      4.24806      7.53095         0.012411      0.001613      0.013760
      4.34147      7.78354      7.00571         0.002547      0.000172      0.000998
      4.84433      0.26946      7.53202         0.008231      0.010919     -0.012260
      4.30033      8.18389     12.37736        -0.006688      0.002198     -0.008822
      4.79755      8.03606      2.57102         0.003161     -0.011152      0.000547
      4.26524      0.31528      2.47232         0.009538      0.001953      0.007959
     -4.20618      7.72973      7.16009        -0.006315     -0.001037      0.002142
      2.11717      3.89806     12.08355         0.002412      0.000866      0.001336
      2.62778      3.77546      2.31440         0.009347      0.003896      0.009187
      2.68864     11.61968     12.23269        -0.003317     -0.000822     -0.001625
      9.00443      7.79950      2.52640        -0.001769     -0.018886      0.006428
      2.09840     11.70456      7.19358        -0.004640     -0.017875      0.013348
      2.55848      4.19676      7.66365        -0.002946      0.000931      0.003732
     -4.38460      8.17627     12.38261        -0.003682      0.002257      0.002544
      9.22349      0.14792      2.63139         0.003992     -0.000505     -0.002208
     -0.06288      2.81888      2.08400        -0.000244      0.001851      0.002517
      0.01109     10.95607     11.78771         0.004605      0.000552      0.001537
     -2.17940      6.58802     11.74010        -0.001135      0.000521      0.002249
      0.15482      4.88628      7.70797         0.014664      0.002715      0.007100
      2.30332      9.38196      7.94736         0.000454     -0.003802      0.002368
      4.62314      2.57762      6.73774         0.000648      0.001223     -0.000493
      7.01421      9.10462     12.61059        -0.008708      0.000607      0.001085
      4.47213     10.34492      1.87027         0.001849     -0.001374      0.001840
      2.46480      1.60367     12.83698        -0.000337      0.001781      0.000554
      9.10393      5.35685      2.83426        -0.012390      0.026309      0.019390
      6.74582      7.12000      6.96289         0.001714      0.001004      0.003680
      6.93002      0.99844      2.93724         0.000807      0.000124      0.001146
     -2.38971      9.50835      7.74487         0.000281     -0.008895      0.003246
      2.47966      6.45059     11.73944         0.005548      0.009588     -0.007751
      4.46140      5.49053      2.96171        -0.000301     -0.015228      0.005580
     11.24646      1.45817     12.65668         0.002097      0.001395      0.003075
     -4.31034     10.49835      2.05532        -0.002919     -0.005562     -0.000521
      9.33633      2.45523      6.92116        -0.018236     -0.024529      0.002718
     -1.60772      2.95662      0.12163        -0.000302      0.004326      0.001000
     -1.56406     10.98759      9.85580         0.003346      0.000763      0.010725
     -1.46802      4.94163      9.95165         0.000700      0.004269      0.016521
      3.78008      7.72309      9.82030         0.002821      0.004161     -0.011654
      5.22280      0.72193      5.11619        -0.001525     -0.003079     -0.027913
      5.39277      8.65566      0.24925         0.000142      0.003374     -0.003073
     -3.13644     11.63595      0.15374        -0.002872      0.003830      0.001780
     10.27700      4.00197      5.03516         0.016138     -0.014923     -0.024290
      5.38459      7.09968      4.89523         0.002744     -0.004130      0.000280
     -3.48652      8.14667      9.68151        -0.003492     -0.006346      0.007203
      1.53554      4.89718      9.77263         0.001259     -0.001868     -0.010612
      3.14799      4.22388      4.87452        -0.000159     -0.000907      0.008587
     10.08693      0.30438     14.55246         0.001096     -0.001532     -0.000147
      8.51322      8.98377     14.61157        -0.000482     -0.001618      0.002544
      8.52539      0.93648      4.85257         0.000359     -0.002438     -0.007349
      1.69254     11.21784      9.59284         0.000550      0.002914      0.018779
      1.56049      3.31982     14.43403         0.003533     -0.001636      0.011945
      8.42855      6.85151      4.75878         0.003165      0.010931      0.009827
 -----------------------------------------------------------------------------------
    total drift:                               -0.092846     -0.099258     -0.390709


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1009.01869104 eV

  energy  without entropy=    -1009.01869104  energy(sigma->0) =    -1009.01869104
 
 d Force = 0.5929319E-04[-0.573E-04, 0.176E-03]  d Energy = 0.3011596E-04 0.292E-04
 d Force =-0.1404509E+00[-0.141E+00,-0.140E+00]  d Ewald  =-0.1596094E+00 0.192E-01


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


    POTLOK:  cpu time      2.3325: real time      2.3383


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


 stress matrix after NEB project (eV)
      0.05150      0.02688     -0.00847
      0.02401      0.05678      0.02403
     -0.00801      0.02701      0.03752
  FORCES: max atom, RMS     0.114110    0.016759
  FORCE total and by dimension    0.174964    0.110505
  Stress total and by dimension    0.100130    0.056782
 Conjugate gradient step on ions:
 trial-energy change:   -0.000030  1 .order   -0.000060   -0.000177    0.000058
  (g-gl).g = 0.715E-03      g.g   = 0.254E-02  gl.gl    = 0.216E-02
 g(Force)  = 0.254E-02   g(Stress)= 0.429E-05 ortho     =-0.391E-03
 gamma     =   0.33164
 trial     =   0.07323
 opt step  =   0.05523  (harmonic =   0.05523) maximal distance =0.00013121
 next E    = -1009.018728   (d E  =  -0.00007)


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


    WAVPRE:  cpu time      0.0198: real time      0.0200
    FEWALD:  cpu time      0.0020: real time      0.0020
    GENKIN:  cpu time      0.0024: real time      0.0025

 real space projection operators:
  total allocation   :      45261.98 KBytes
  max/ min on nodes  :       1545.66        987.06

    ORTHCH:  cpu time      0.1722: real time      0.1726
    POTLOK:  cpu time      2.3138: real time      2.3196
    EDDIAG:  cpu time      0.5314: real time      0.5328
    CHARGE:  cpu time      0.1704: real time      0.1709
     LOOP+:  cpu time     88.3631: real time     88.6062


--------------------------------------- Ionic step       11  -------------------------------------------




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


    POTLOK:  cpu time      0.4625: real time      0.4637
    SETDIJ:  cpu time      1.8527: real time      1.8573
    TRIAL :  cpu time      1.9792: real time      1.9849
    CORREC:  cpu time      3.3139: real time      3.3228
    CHARGE:  cpu time      0.1594: real time      0.1598
    --------------------------------------------
      LOOP:  cpu time      7.7751: real time      7.7959

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3083631E-04  (-0.7271894E-05)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3580222 magnetization      -0.0455372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05905542
  Ewald energy   TEWEN  =     -3501.61187401
  -Hartree energ DENC   =    -65942.01555665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48519810
  PAW double counting   =     84554.42187607   -91988.61843567
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.01575688
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01865201 eV

  energy without entropy =    -1009.01865201  energy(sigma->0) =    -1009.01865201


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




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


    POTLOK:  cpu time      0.4712: real time      0.4723
    SETDIJ:  cpu time      1.8593: real time      1.8639
    TRIAL :  cpu time      1.8536: real time      1.8590
    CORREC:  cpu time      3.2308: real time      3.2399
    CHARGE:  cpu time      0.1582: real time      0.1587
    --------------------------------------------
      LOOP:  cpu time      7.5741: real time      7.5951

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6135291E-05  (-0.1579757E-04)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3580464 magnetization      -0.0455523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05905542
  Ewald energy   TEWEN  =     -3501.61187401
  -Hartree energ DENC   =    -65942.02200040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48545334
  PAW double counting   =     84554.43212422   -91988.63195244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.00630587
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01865814 eV

  energy without entropy =    -1009.01865814  energy(sigma->0) =    -1009.01865814


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




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


    POTLOK:  cpu time      0.5238: real time      0.5252
    SETDIJ:  cpu time      1.8556: real time      1.8602
    TRIAL :  cpu time      1.9903: real time      1.9965
    CORREC:  cpu time      3.2108: real time      3.2195
    CHARGE:  cpu time      0.1534: real time      0.1538
    --------------------------------------------
      LOOP:  cpu time      7.7349: real time      7.7565

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1543865E-04  (-0.1346855E-04)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3579834 magnetization      -0.0455508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05905542
  Ewald energy   TEWEN  =     -3501.61187401
  -Hartree energ DENC   =    -65942.02425012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48567436
  PAW double counting   =     84554.44962404   -91988.65127435
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.00247053
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01867358 eV

  energy without entropy =    -1009.01867358  energy(sigma->0) =    -1009.01867358


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




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


    POTLOK:  cpu time      0.4529: real time      0.4541
    SETDIJ:  cpu time      1.8647: real time      1.8694
    TRIAL :  cpu time      1.9252: real time      1.9308
    CORREC:  cpu time      3.2808: real time      3.2897
    CHARGE:  cpu time      0.1570: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time      7.6816: real time      7.7030

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1299310E-04  (-0.1212451E-04)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3580722 magnetization      -0.0455255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05905542
  Ewald energy   TEWEN  =     -3501.61187401
  -Hartree energ DENC   =    -65942.00898191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48534899
  PAW double counting   =     84554.44703528   -91988.64257943
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.02353250
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01868657 eV

  energy without entropy =    -1009.01868657  energy(sigma->0) =    -1009.01868657


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4586: real time      0.4597
    SETDIJ:  cpu time      1.8512: real time      1.8558
    TRIAL :  cpu time      1.9431: real time      1.9487
    CORREC:  cpu time      3.2990: real time      3.3075
    CHARGE:  cpu time      0.1870: real time      0.1874
    --------------------------------------------
      LOOP:  cpu time      7.7400: real time      7.7605

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1197073E-04  (-0.8168031E-05)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3580176 magnetization      -0.0455064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05905542
  Ewald energy   TEWEN  =     -3501.61187401
  -Hartree energ DENC   =    -65942.02621786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48633887
  PAW double counting   =     84554.48447663   -91988.68919393
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.99812526
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01869855 eV

  energy without entropy =    -1009.01869855  energy(sigma->0) =    -1009.01869855


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4841: real time      0.4855
    SETDIJ:  cpu time      1.8660: real time      1.8708
    TRIAL :  cpu time      1.8773: real time      1.8827
    CORREC:  cpu time      3.1985: real time      3.2071
    CHARGE:  cpu time      0.1525: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      7.5796: real time      7.6002

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1057809E-04  (-0.5120506E-05)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3579261 magnetization      -0.0455160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05905542
  Ewald energy   TEWEN  =     -3501.61187401
  -Hartree energ DENC   =    -65942.01573445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48625122
  PAW double counting   =     84554.48835782   -91988.68825804
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.01334868
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01870912 eV

  energy without entropy =    -1009.01870912  energy(sigma->0) =    -1009.01870912


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4494: real time      0.4506
    SETDIJ:  cpu time      1.8467: real time      1.8554
    TRIAL :  cpu time      1.8729: real time      1.8784
    CORREC:  cpu time      3.2208: real time      3.2293
    EDDIAG:  cpu time      0.5051: real time      0.5065
    CHARGE:  cpu time      0.1514: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      8.0474: real time      8.0731

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6066548E-05  (-0.2412486E-05)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3580055 magnetization      -0.0455202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05905542
  Ewald energy   TEWEN  =     -3501.61187401
  -Hartree energ DENC   =    -65941.99657704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48568680
  PAW double counting   =     84554.47059492   -91988.66142141
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.04102147
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01871519 eV

  energy without entropy =    -1009.01871519  energy(sigma->0) =    -1009.01871519


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


  average scaling for gradient   0.5610


 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 -85.7381       2 -53.8089       3 -54.3161       4 -54.2213       5 -53.8604
       6 -51.8356       7 -51.9711       8 -51.9433       9 -52.2107      10-105.9926
      11-105.8875      12-105.3785      13-105.9146      14-105.4161      15-106.0225
      16-104.8972      17-105.6394      18-105.5148      19-105.6941      20-105.6470
      21-105.3563      22-105.2377      23-105.6631      24 -84.9548      25 -85.4714
      26 -85.1989      27 -86.0771      28 -85.4227      29 -85.3132      30 -85.0319
      31 -85.2310      32 -86.0700      33 -85.5808      34 -84.8822      35 -85.3312
      36 -85.0019      37 -85.4134      38-125.3540      39-125.4726      40-126.2016
      41-123.6083      42-125.3962      43-126.8875      44-125.2147      45-125.5773
      46-125.2881      47-125.6305      48-125.4714      49-124.0024      50-123.9558
      51-126.8482      52-124.5785      53-125.5583      54-125.2566      55-126.3188
      56-125.1595      57-125.5464      58-125.3421      59-123.7524      60-125.4144
      61-126.7565      62-123.8174      63-126.2715      64-125.3453      65-123.6686
      66-126.2357      67-123.8345      68-125.3101      69-125.4457      70-126.7912
      71-125.3504      72-125.0391      73-125.6466      74-125.1015      75-125.4820
      76-125.3131      77-125.0794      78-125.9426      79-125.9398      80-125.0337
      81-125.6656      82-125.6421      83-125.3794      84-125.2233      85-125.5931
      86-125.1531      87-125.0387      88-125.0962      89-125.2429      90-125.2886
      91-125.3945      92-125.3402      93-126.5835      94-125.1783      95-123.8201
      96-125.9244      97-125.4305      98-125.3228      99-124.0126     100-126.3278
     101-123.7249     102-126.2668     103-123.8236     104-125.3186     105-125.3009
     106-126.6763     107-125.9151     108-125.4433     109-125.3886
 
 
 
 E-fermi :   1.6871     XC(G=0):  -6.5023     alpha+bet : -5.9105

 Fermi energy:         1.6871164823

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2661      1.00000
      2    -140.1671      1.00000
      3    -139.8055      1.00000
      4    -139.7530      1.00000
      5    -138.1501      1.00000
      6    -137.9061      1.00000
      7    -137.8771      1.00000
      8    -137.7704      1.00000
      9    -112.9934      1.00000
     10    -106.8465      1.00000
     11    -106.8171      1.00000
     12    -106.7385      1.00000
     13    -106.7112      1.00000
     14    -106.5162      1.00000
     15    -106.4871      1.00000
     16    -106.4708      1.00000
     17    -106.4639      1.00000
     18    -106.3400      1.00000
     19    -106.2382      1.00000
     20    -106.2020      1.00000
     21    -106.1793      1.00000
     22    -106.0613      1.00000
     23    -105.7221      1.00000
     24     -94.5157      1.00000
     25     -94.4940      1.00000
     26     -94.4394      1.00000
     27     -94.4195      1.00000
     28     -94.4007      1.00000
     29     -94.3366      1.00000
     30     -94.0474      1.00000
     31     -94.0350      1.00000
     32     -93.9960      1.00000
     33     -93.9855      1.00000
     34     -93.9852      1.00000
     35     -93.9333      1.00000
     36     -92.4031      1.00000
     37     -92.3597      1.00000
     38     -92.3294      1.00000
     39     -92.1549      1.00000
     40     -92.1241      1.00000
     41     -92.1122      1.00000
     42     -92.0968      1.00000
     43     -92.0834      1.00000
     44     -92.0723      1.00000
     45     -92.0290      1.00000
     46     -91.9676      1.00000
     47     -91.9621      1.00000
     48     -68.9301      1.00000
     49     -68.8815      1.00000
     50     -68.8616      1.00000
     51     -66.5866      1.00000
     52     -66.5752      1.00000
     53     -66.5650      1.00000
     54     -66.5565      1.00000
     55     -66.5448      1.00000
     56     -66.5368      1.00000
     57     -66.4803      1.00000
     58     -66.4697      1.00000
     59     -66.4522      1.00000
     60     -66.4520      1.00000
     61     -66.4447      1.00000
     62     -66.4237      1.00000
     63     -66.2722      1.00000
     64     -66.2484      1.00000
     65     -66.2379      1.00000
     66     -66.2291      1.00000
     67     -66.2278      1.00000
     68     -66.2170      1.00000
     69     -66.2154      1.00000
     70     -66.2044      1.00000
     71     -66.2013      1.00000
     72     -66.1802      1.00000
     73     -66.1688      1.00000
     74     -66.1551      1.00000
     75     -66.0947      1.00000
     76     -66.0744      1.00000
     77     -66.0348      1.00000
     78     -65.9927      1.00000
     79     -65.9768      1.00000
     80     -65.9605      1.00000
     81     -65.9391      1.00000
     82     -65.9349      1.00000
     83     -65.9329      1.00000
     84     -65.9137      1.00000
     85     -65.8926      1.00000
     86     -65.8757      1.00000
     87     -65.8265      1.00000
     88     -65.7922      1.00000
     89     -65.7513      1.00000
     90     -65.4891      1.00000
     91     -65.4497      1.00000
     92     -65.4106      1.00000
     93     -25.6714      1.00000
     94     -25.3487      1.00000
     95     -25.0011      1.00000
     96     -24.9780      1.00000
     97     -24.9272      1.00000
     98     -24.8556      1.00000
     99     -24.7062      1.00000
    100     -24.6367      1.00000
    101     -24.5979      1.00000
    102     -24.4957      1.00000
    103     -24.3089      1.00000
    104     -24.2907      1.00000
    105     -24.2175      1.00000
    106     -24.1625      1.00000
    107     -23.9336      1.00000
    108     -23.3469      1.00000
    109     -23.3158      1.00000
    110     -23.1759      1.00000
    111     -23.1102      1.00000
    112     -22.9299      1.00000
    113     -22.9148      1.00000
    114     -22.8252      1.00000
    115     -22.6539      1.00000
    116     -22.6490      1.00000
    117     -22.5998      1.00000
    118     -22.5471      1.00000
    119     -22.5322      1.00000
    120     -22.4441      1.00000
    121     -22.3907      1.00000
    122     -22.3374      1.00000
    123     -22.3105      1.00000
    124     -22.2763      1.00000
    125     -22.2653      1.00000
    126     -22.2254      1.00000
    127     -22.1788      1.00000
    128     -22.1691      1.00000
    129     -22.1318      1.00000
    130     -22.1032      1.00000
    131     -22.0988      1.00000
    132     -22.0296      1.00000
    133     -22.0253      1.00000
    134     -22.0017      1.00000
    135     -21.9794      1.00000
    136     -21.9532      1.00000
    137     -21.9351      1.00000
    138     -21.9158      1.00000
    139     -21.9083      1.00000
    140     -21.8966      1.00000
    141     -21.8906      1.00000
    142     -21.8692      1.00000
    143     -21.8518      1.00000
    144     -21.8225      1.00000
    145     -21.7953      1.00000
    146     -21.7708      1.00000
    147     -21.7572      1.00000
    148     -21.7530      1.00000
    149     -21.7355      1.00000
    150     -21.7119      1.00000
    151     -21.6734      1.00000
    152     -21.6342      1.00000
    153     -21.0345      1.00000
    154     -20.7731      1.00000
    155     -20.7446      1.00000
    156     -20.5759      1.00000
    157     -20.3352      1.00000
    158     -20.0664      1.00000
    159     -20.0551      1.00000
    160     -20.0346      1.00000
    161     -20.0169      1.00000
    162     -20.0030      1.00000
    163     -19.8614      1.00000
    164     -19.7322      1.00000
    165     -14.1156      1.00000
    166     -13.3033      1.00000
    167     -13.2616      1.00000
    168     -13.1749      1.00000
    169     -13.0261      1.00000
    170     -12.5990      1.00000
    171     -12.1871      1.00000
    172     -12.1775      1.00000
    173     -12.0940      1.00000
    174     -12.0453      1.00000
    175     -11.8323      1.00000
    176     -11.7789      1.00000
    177     -11.7564      1.00000
    178     -11.5198      1.00000
    179     -11.3884      1.00000
    180     -10.8247      1.00000
    181     -10.8172      1.00000
    182     -10.7617      1.00000
    183     -10.7087      1.00000
    184     -10.4515      1.00000
    185     -10.2986      1.00000
    186     -10.2481      1.00000
    187     -10.1805      1.00000
    188     -10.1590      1.00000
    189     -10.0994      1.00000
    190     -10.0194      1.00000
    191      -9.9280      1.00000
    192      -9.8917      1.00000
    193      -9.8096      1.00000
    194      -9.7708      1.00000
    195      -9.6869      1.00000
    196      -9.6535      1.00000
    197      -9.5440      1.00000
    198      -9.5014      1.00000
    199      -9.4124      1.00000
    200      -9.3650      1.00000
    201      -9.3255      1.00000
    202      -9.2752      1.00000
    203      -9.1322      1.00000
    204      -9.1219      1.00000
    205      -9.0748      1.00000
    206      -9.0537      1.00000
    207      -8.9792      1.00000
    208      -8.9256      1.00000
    209      -8.8962      1.00000
    210      -8.8776      1.00000
    211      -8.8590      1.00000
    212      -8.8082      1.00000
    213      -8.7894      1.00000
    214      -8.7720      1.00000
    215      -8.7266      1.00000
    216      -8.6556      1.00000
    217      -8.6117      1.00000
    218      -8.5780      1.00000
    219      -8.5178      1.00000
    220      -8.4834      1.00000
    221      -8.4236      1.00000
    222      -8.3989      1.00000
    223      -8.2898      1.00000
    224      -8.2196      1.00000
    225      -7.9729      1.00000
    226      -7.7844      1.00000
    227      -7.6326      1.00000
    228      -7.6018      1.00000
    229      -7.4534      1.00000
    230      -7.4282      1.00000
    231      -7.3783      1.00000
    232      -7.2501      1.00000
    233      -7.1703      1.00000
    234      -7.1266      1.00000
    235      -7.0620      1.00000
    236      -7.0383      1.00000
    237      -6.9916      1.00000
    238      -6.9510      1.00000
    239      -6.8562      1.00000
    240      -6.8271      1.00000
    241      -6.7817      1.00000
    242      -6.7323      1.00000
    243      -6.6771      1.00000
    244      -6.6345      1.00000
    245      -6.6095      1.00000
    246      -6.5787      1.00000
    247      -6.5670      1.00000
    248      -6.5611      1.00000
    249      -6.5362      1.00000
    250      -6.5026      1.00000
    251      -6.4850      1.00000
    252      -6.4708      1.00000
    253      -6.4545      1.00000
    254      -6.4365      1.00000
    255      -6.3857      1.00000
    256      -6.3786      1.00000
    257      -6.3493      1.00000
    258      -6.3089      1.00000
    259      -6.3033      1.00000
    260      -6.2721      1.00000
    261      -6.2523      1.00000
    262      -6.2166      1.00000
    263      -6.2098      1.00000
    264      -6.1112      1.00000
    265      -6.0896      1.00000
    266      -6.0515      1.00000
    267      -5.9661      1.00000
    268      -5.8959      1.00000
    269      -5.8628      1.00000
    270      -5.8481      1.00000
    271      -5.8317      1.00000
    272      -5.8164      1.00000
    273      -5.8097      1.00000
    274      -5.7802      1.00000
    275      -5.7355      1.00000
    276      -5.6898      1.00000
    277      -5.6760      1.00000
    278      -5.5656      1.00000
    279      -5.5542      1.00000
    280      -5.5097      1.00000
    281      -5.4985      1.00000
    282      -5.4664      1.00000
    283      -5.4181      1.00000
    284      -5.4107      1.00000
    285      -5.3676      1.00000
    286      -5.3590      1.00000
    287      -5.3523      1.00000
    288      -5.3448      1.00000
    289      -5.3263      1.00000
    290      -5.3102      1.00000
    291      -5.2816      1.00000
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    520      10.0104      0.00000
 Fermi energy:         1.6871164823

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2660      1.00000
      2    -140.1670      1.00000
      3    -139.8052      1.00000
      4    -139.7541      1.00000
      5    -138.1502      1.00000
      6    -137.9060      1.00000
      7    -137.8776      1.00000
      8    -137.7704      1.00000
      9    -113.1175      1.00000
     10    -106.8465      1.00000
     11    -106.8172      1.00000
     12    -106.7385      1.00000
     13    -106.7112      1.00000
     14    -106.5162      1.00000
     15    -106.4872      1.00000
     16    -106.4708      1.00000
     17    -106.4639      1.00000
     18    -106.3401      1.00000
     19    -106.2382      1.00000
     20    -106.2020      1.00000
     21    -106.1793      1.00000
     22    -106.0616      1.00000
     23    -105.7221      1.00000
     24     -94.5158      1.00000
     25     -94.4941      1.00000
     26     -94.4395      1.00000
     27     -94.4195      1.00000
     28     -94.4007      1.00000
     29     -94.3366      1.00000
     30     -94.0476      1.00000
     31     -94.0351      1.00000
     32     -93.9957      1.00000
     33     -93.9853      1.00000
     34     -93.9852      1.00000
     35     -93.9331      1.00000
     36     -92.4039      1.00000
     37     -92.3598      1.00000
     38     -92.3298      1.00000
     39     -92.1550      1.00000
     40     -92.1240      1.00000
     41     -92.1122      1.00000
     42     -92.0969      1.00000
     43     -92.0832      1.00000
     44     -92.0724      1.00000
     45     -92.0290      1.00000
     46     -91.9676      1.00000
     47     -91.9621      1.00000
     48     -69.0845      1.00000
     49     -69.0123      1.00000
     50     -68.9811      1.00000
     51     -66.5866      1.00000
     52     -66.5752      1.00000
     53     -66.5650      1.00000
     54     -66.5565      1.00000
     55     -66.5448      1.00000
     56     -66.5368      1.00000
     57     -66.4803      1.00000
     58     -66.4697      1.00000
     59     -66.4522      1.00000
     60     -66.4520      1.00000
     61     -66.4447      1.00000
     62     -66.4237      1.00000
     63     -66.2722      1.00000
     64     -66.2484      1.00000
     65     -66.2379      1.00000
     66     -66.2291      1.00000
     67     -66.2278      1.00000
     68     -66.2170      1.00000
     69     -66.2154      1.00000
     70     -66.2044      1.00000
     71     -66.2013      1.00000
     72     -66.1802      1.00000
     73     -66.1688      1.00000
     74     -66.1551      1.00000
     75     -66.0948      1.00000
     76     -66.0746      1.00000
     77     -66.0348      1.00000
     78     -65.9927      1.00000
     79     -65.9768      1.00000
     80     -65.9605      1.00000
     81     -65.9391      1.00000
     82     -65.9349      1.00000
     83     -65.9329      1.00000
     84     -65.9137      1.00000
     85     -65.8926      1.00000
     86     -65.8757      1.00000
     87     -65.8269      1.00000
     88     -65.7929      1.00000
     89     -65.7516      1.00000
     90     -65.4891      1.00000
     91     -65.4497      1.00000
     92     -65.4106      1.00000
     93     -25.6729      1.00000
     94     -25.3502      1.00000
     95     -25.0015      1.00000
     96     -24.9785      1.00000
     97     -24.9272      1.00000
     98     -24.8558      1.00000
     99     -24.7073      1.00000
    100     -24.6369      1.00000
    101     -24.5994      1.00000
    102     -24.4958      1.00000
    103     -24.3089      1.00000
    104     -24.2907      1.00000
    105     -24.2176      1.00000
    106     -24.1626      1.00000
    107     -23.9354      1.00000
    108     -23.3487      1.00000
    109     -23.3174      1.00000
    110     -23.1767      1.00000
    111     -23.1103      1.00000
    112     -22.9311      1.00000
    113     -22.9166      1.00000
    114     -22.8255      1.00000
    115     -22.6542      1.00000
    116     -22.6516      1.00000
    117     -22.6003      1.00000
    118     -22.5478      1.00000
    119     -22.5332      1.00000
    120     -22.4443      1.00000
    121     -22.3909      1.00000
    122     -22.3391      1.00000
    123     -22.3138      1.00000
    124     -22.2787      1.00000
    125     -22.2678      1.00000
    126     -22.2254      1.00000
    127     -22.1791      1.00000
    128     -22.1693      1.00000
    129     -22.1319      1.00000
    130     -22.1049      1.00000
    131     -22.1021      1.00000
    132     -22.0297      1.00000
    133     -22.0256      1.00000
    134     -22.0019      1.00000
    135     -21.9798      1.00000
    136     -21.9533      1.00000
    137     -21.9359      1.00000
    138     -21.9167      1.00000
    139     -21.9107      1.00000
    140     -21.8974      1.00000
    141     -21.8907      1.00000
    142     -21.8694      1.00000
    143     -21.8519      1.00000
    144     -21.8225      1.00000
    145     -21.7953      1.00000
    146     -21.7710      1.00000
    147     -21.7572      1.00000
    148     -21.7531      1.00000
    149     -21.7355      1.00000
    150     -21.7119      1.00000
    151     -21.6734      1.00000
    152     -21.6342      1.00000
    153     -21.0859      1.00000
    154     -20.7734      1.00000
    155     -20.7448      1.00000
    156     -20.5773      1.00000
    157     -20.3669      1.00000
    158     -20.0665      1.00000
    159     -20.0592      1.00000
    160     -20.0346      1.00000
    161     -20.0172      1.00000
    162     -20.0034      1.00000
    163     -19.8633      1.00000
    164     -19.7335      1.00000
    165     -14.1171      1.00000
    166     -13.3040      1.00000
    167     -13.2622      1.00000
    168     -13.1753      1.00000
    169     -13.0280      1.00000
    170     -12.5998      1.00000
    171     -12.1879      1.00000
    172     -12.1780      1.00000
    173     -12.0944      1.00000
    174     -12.0459      1.00000
    175     -11.8331      1.00000
    176     -11.7792      1.00000
    177     -11.7567      1.00000
    178     -11.5201      1.00000
    179     -11.3885      1.00000
    180     -10.8265      1.00000
    181     -10.8184      1.00000
    182     -10.7623      1.00000
    183     -10.7094      1.00000
    184     -10.4529      1.00000
    185     -10.2998      1.00000
    186     -10.2497      1.00000
    187     -10.1811      1.00000
    188     -10.1600      1.00000
    189     -10.1007      1.00000
    190     -10.0205      1.00000
    191      -9.9285      1.00000
    192      -9.8928      1.00000
    193      -9.8111      1.00000
    194      -9.7719      1.00000
    195      -9.6882      1.00000
    196      -9.6543      1.00000
    197      -9.5451      1.00000
    198      -9.5018      1.00000
    199      -9.4137      1.00000
    200      -9.3654      1.00000
    201      -9.3274      1.00000
    202      -9.2759      1.00000
    203      -9.1330      1.00000
    204      -9.1223      1.00000
    205      -9.0754      1.00000
    206      -9.0544      1.00000
    207      -8.9794      1.00000
    208      -8.9263      1.00000
    209      -8.8964      1.00000
    210      -8.8778      1.00000
    211      -8.8592      1.00000
    212      -8.8084      1.00000
    213      -8.7908      1.00000
    214      -8.7723      1.00000
    215      -8.7269      1.00000
    216      -8.6568      1.00000
    217      -8.6127      1.00000
    218      -8.5791      1.00000
    219      -8.5182      1.00000
    220      -8.4836      1.00000
    221      -8.4239      1.00000
    222      -8.3991      1.00000
    223      -8.2901      1.00000
    224      -8.2196      1.00000
    225      -7.9750      1.00000
    226      -7.8041      1.00000
    227      -7.6356      1.00000
    228      -7.6032      1.00000
    229      -7.4557      1.00000
    230      -7.4288      1.00000
    231      -7.3794      1.00000
    232      -7.2638      1.00000
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    234      -7.1270      1.00000
    235      -7.0640      1.00000
    236      -7.0389      1.00000
    237      -6.9921      1.00000
    238      -6.9545      1.00000
    239      -6.8609      1.00000
    240      -6.8282      1.00000
    241      -6.7832      1.00000
    242      -6.7336      1.00000
    243      -6.6787      1.00000
    244      -6.6367      1.00000
    245      -6.6115      1.00000
    246      -6.5798      1.00000
    247      -6.5687      1.00000
    248      -6.5630      1.00000
    249      -6.5375      1.00000
    250      -6.5039      1.00000
    251      -6.4856      1.00000
    252      -6.4726      1.00000
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    254      -6.4408      1.00000
    255      -6.3873      1.00000
    256      -6.3789      1.00000
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    258      -6.3122      1.00000
    259      -6.3055      1.00000
    260      -6.2744      1.00000
    261      -6.2627      1.00000
    262      -6.2175      1.00000
    263      -6.2115      1.00000
    264      -6.1314      1.00000
    265      -6.0991      1.00000
    266      -6.0519      1.00000
    267      -5.9681      1.00000
    268      -5.8961      1.00000
    269      -5.8633      1.00000
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    280      -5.5111      1.00000
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    300      -5.1002      1.00000
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    360      -3.5178      1.00000
    361      -3.4632      1.00000
    362      -3.4488      1.00000
    363      -3.4078      1.00000
    364      -3.3812      1.00000
    365      -3.3704      1.00000
    366      -3.3322      1.00000
    367      -3.3058      1.00000
    368      -3.2865      1.00000
    369      -3.2407      1.00000
    370      -3.0761      1.00000
    371      -2.8936      1.00000
    372      -2.8592      1.00000
    373      -2.8235      1.00000
    374      -2.7956      1.00000
    375      -2.7806      1.00000
    376      -2.7110      1.00000
    377      -2.6354      1.00000
    378      -2.6076      1.00000
    379      -2.5763      1.00000
    380      -2.3092      1.00000
    381       0.3282      1.00000
    382       0.3473      1.00000
    383       0.3591      1.00000
    384       0.3853      1.00000
    385       0.4216      1.00000
    386       1.4395      1.00000
    387       3.3566      0.00000
    388       4.0232      0.00000
    389       4.1144      0.00000
    390       4.4319      0.00000
    391       4.5130      0.00000
    392       4.6423      0.00000
    393       4.7620      0.00000
    394       4.9134      0.00000
    395       5.0127      0.00000
    396       5.1478      0.00000
    397       5.1800      0.00000
    398       5.2704      0.00000
    399       5.3693      0.00000
    400       5.4218      0.00000
    401       5.4688      0.00000
    402       5.4959      0.00000
    403       5.5201      0.00000
    404       5.6134      0.00000
    405       5.6304      0.00000
    406       5.7092      0.00000
    407       5.8990      0.00000
    408       5.9589      0.00000
    409       6.0559      0.00000
    410       6.1463      0.00000
    411       6.1963      0.00000
    412       6.2222      0.00000
    413       6.2767      0.00000
    414       6.3105      0.00000
    415       6.3540      0.00000
    416       6.3779      0.00000
    417       6.4576      0.00000
    418       6.4945      0.00000
    419       6.5665      0.00000
    420       6.5859      0.00000
    421       6.6456      0.00000
    422       6.6707      0.00000
    423       6.6972      0.00000
    424       6.7202      0.00000
    425       6.7389      0.00000
    426       6.7515      0.00000
    427       6.7738      0.00000
    428       6.8226      0.00000
    429       6.8449      0.00000
    430       6.8571      0.00000
    431       6.8644      0.00000
    432       6.8931      0.00000
    433       6.9042      0.00000
    434       6.9364      0.00000
    435       6.9564      0.00000
    436       6.9841      0.00000
    437       6.9924      0.00000
    438       7.0651      0.00000
    439       7.0747      0.00000
    440       7.0998      0.00000
    441       7.1142      0.00000
    442       7.1196      0.00000
    443       7.1590      0.00000
    444       7.2018      0.00000
    445       7.2188      0.00000
    446       7.2827      0.00000
    447       7.2946      0.00000
    448       7.3149      0.00000
    449       7.3769      0.00000
    450       7.3838      0.00000
    451       7.4177      0.00000
    452       7.4638      0.00000
    453       7.4792      0.00000
    454       7.5132      0.00000
    455       7.5262      0.00000
    456       7.5640      0.00000
    457       7.6009      0.00000
    458       7.6155      0.00000
    459       7.6699      0.00000
    460       7.6771      0.00000
    461       7.6921      0.00000
    462       7.7095      0.00000
    463       7.7228      0.00000
    464       7.7337      0.00000
    465       7.7620      0.00000
    466       7.7923      0.00000
    467       7.8261      0.00000
    468       7.8531      0.00000
    469       7.8894      0.00000
    470       7.9118      0.00000
    471       7.9212      0.00000
    472       7.9604      0.00000
    473       8.0222      0.00000
    474       8.0377      0.00000
    475       8.0673      0.00000
    476       8.0974      0.00000
    477       8.1133      0.00000
    478       8.1377      0.00000
    479       8.2094      0.00000
    480       8.2231      0.00000
    481       8.2470      0.00000
    482       8.2554      0.00000
    483       8.2975      0.00000
    484       8.3292      0.00000
    485       8.3324      0.00000
    486       8.4056      0.00000
    487       8.4485      0.00000
    488       8.4869      0.00000
    489       8.5071      0.00000
    490       8.5501      0.00000
    491       8.6132      0.00000
    492       8.6481      0.00000
    493       8.6625      0.00000
    494       8.7259      0.00000
    495       8.7652      0.00000
    496       8.8011      0.00000
    497       8.8227      0.00000
    498       8.8573      0.00000
    499       8.8944      0.00000
    500       8.9087      0.00000
    501       8.9577      0.00000
    502       9.0126      0.00000
    503       9.0554      0.00000
    504       9.0818      0.00000
    505       9.0934      0.00000
    506       9.1304      0.00000
    507       9.1781      0.00000
    508       9.2331      0.00000
    509       9.2885      0.00000
    510       9.3319      0.00000
    511       9.4063      0.00000
    512       9.4201      0.00000
    513       9.4760      0.00000
    514       9.5370      0.00000
    515       9.5745      0.00000
    516       9.6219      0.00000
    517       9.6924      0.00000
    518       9.7272      0.00000
    519       9.7832      0.00000
    520       9.8924      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
-79.929  15.854 -16.199   0.009  -0.009   0.027   0.009  -0.009
 15.854   3.755  -6.503  -0.001   0.002  -0.005  -0.001   0.003
-16.199  -6.503  15.854   0.015  -0.036   0.029   0.008  -0.020
  0.009  -0.001   0.015 -72.577   0.002  -0.000 -63.297  -0.004
 -0.009   0.002  -0.036   0.002 -72.570   0.008  -0.004 -63.280
  0.027  -0.005   0.029  -0.000   0.008 -72.571   0.003  -0.003
  0.009  -0.001   0.008 -63.297  -0.004   0.003 -55.252  -0.007
 -0.009   0.003  -0.020  -0.004 -63.280  -0.003  -0.007 -55.230
  0.024  -0.005   0.017   0.003  -0.003 -63.286   0.005  -0.009
  0.009  -0.000  -0.017   8.994   0.050  -0.035   5.379   0.055
 -0.018  -0.003   0.046   0.050   8.892   0.098   0.055   5.265
  0.026   0.001  -0.032  -0.035   0.098   8.938  -0.040   0.108
  0.003   0.019  -0.020   0.008  -0.007   0.006   0.005  -0.006
 -0.002  -0.026   0.030   0.013   0.007  -0.007   0.014   0.005
  0.006   0.023  -0.027   0.004   0.012   0.003   0.005   0.013
  0.001  -0.051   0.059  -0.007   0.022   0.001  -0.006   0.018
  0.005   0.015  -0.018   0.006  -0.006   0.009   0.007  -0.005
  0.028  -0.009  -0.047  -0.009   0.004  -0.003  -0.009   0.003
 -0.039   0.013   0.059  -0.004  -0.006   0.004  -0.002  -0.005
  0.030  -0.011  -0.052  -0.002  -0.003   0.001  -0.001  -0.002
 -0.079   0.026   0.117   0.004  -0.018   0.002   0.003  -0.015
  0.019  -0.007  -0.034  -0.001   0.003  -0.011   0.000   0.002
 -0.055  -0.026   0.013   0.025  -0.005   0.011   0.024  -0.004
  0.076   0.034  -0.017  -0.027   0.017  -0.005  -0.028   0.016
 -0.064  -0.030   0.016  -0.004  -0.033  -0.009  -0.004  -0.033
  0.150   0.066  -0.033  -0.005   0.036  -0.033  -0.004   0.033
 -0.042  -0.020   0.010  -0.012  -0.003   0.027  -0.012  -0.002
  0.003   0.001  -0.003   0.009  -0.007   0.013   0.007  -0.005
 -0.002  -0.002  -0.002  -0.023   0.024  -0.021  -0.016   0.017
  0.001   0.001   0.002   0.015  -0.024   0.007   0.011  -0.017
  0.001   0.000  -0.001   0.007   0.010   0.014   0.005   0.007
  0.003   0.003   0.004   0.007  -0.044   0.024   0.005  -0.031
 -0.002  -0.002  -0.001   0.005   0.018  -0.027   0.004   0.013
  0.000   0.000   0.001  -0.008  -0.002   0.009  -0.006  -0.001
 -0.006  -0.002  -0.003  -0.013   0.020  -0.019  -0.016   0.019
  0.005  -0.002   0.004   0.026  -0.054   0.042   0.035  -0.056
 -0.003   0.002  -0.003  -0.022   0.044  -0.025  -0.027   0.048
 -0.001   0.000  -0.002  -0.005  -0.004  -0.010  -0.009  -0.010
 -0.006   0.003  -0.006  -0.025   0.079  -0.056  -0.023   0.088
  0.005  -0.001   0.004   0.007  -0.043   0.039   0.001  -0.044
 -0.000   0.001  -0.000   0.005   0.005  -0.012   0.009   0.005
 pseudopotential strength for first ion, spin component:           2
-79.960  15.890 -16.199   0.003   0.011   0.013   0.002   0.010
 15.890   3.734  -6.566   0.002  -0.009   0.003   0.003  -0.009
-16.199  -6.566  15.479  -0.003   0.011  -0.004  -0.000   0.004
  0.003   0.002  -0.003 -72.682  -0.013  -0.002 -63.377  -0.012
  0.011  -0.009   0.011  -0.013 -72.657  -0.007  -0.012 -63.355
  0.013   0.003  -0.004  -0.002  -0.007 -72.659  -0.000  -0.008
  0.002   0.003  -0.000 -63.377  -0.012  -0.000 -55.317  -0.011
  0.010  -0.009   0.004  -0.012 -63.355  -0.008  -0.011 -55.298
  0.011   0.004  -0.001  -0.000  -0.008 -63.357   0.000  -0.007
 -0.012  -0.007   0.022   8.917  -0.002  -0.007   5.299   0.002
  0.038   0.015  -0.045  -0.002   8.922   0.002   0.002   5.295
 -0.014  -0.012   0.031  -0.007   0.002   8.924  -0.009   0.010
  0.000   0.004   0.010   0.006   0.000   0.000   0.006  -0.001
 -0.016  -0.000  -0.020   0.017  -0.002   0.000   0.014   0.000
  0.010   0.001   0.017  -0.000   0.018  -0.005   0.000   0.014
 -0.012  -0.003  -0.037   0.000   0.004   0.017  -0.001   0.007
  0.013  -0.001   0.013   0.002  -0.000   0.006   0.002  -0.001
  0.013   0.001  -0.033  -0.002  -0.007   0.007   0.000  -0.005
 -0.001  -0.005   0.043  -0.018   0.010  -0.007  -0.018   0.009
  0.004   0.004  -0.034   0.003  -0.022   0.009   0.001  -0.021
 -0.018  -0.008   0.080  -0.007   0.014  -0.028  -0.005   0.011
 -0.003   0.004  -0.024   0.002  -0.005   0.000  -0.000  -0.004
 -0.021  -0.014   0.005  -0.008   0.011  -0.016  -0.008   0.011
  0.011   0.018  -0.009   0.022  -0.019   0.011   0.020  -0.019
 -0.011  -0.015   0.006  -0.003   0.029  -0.007  -0.003   0.028
  0.034   0.034  -0.014   0.011  -0.031   0.040   0.011  -0.032
 -0.003  -0.010   0.006  -0.002   0.009  -0.010  -0.002   0.009
  0.004   0.001  -0.011   0.003   0.002   0.003   0.002   0.001
 -0.006  -0.000   0.017  -0.005  -0.001  -0.001  -0.003  -0.002
  0.004   0.000  -0.011   0.003  -0.002  -0.003   0.002  -0.000
  0.001   0.000  -0.003   0.004   0.004   0.005   0.002   0.003
  0.007   0.000  -0.022  -0.003  -0.002  -0.001  -0.002   0.001
 -0.005  -0.000   0.014   0.005  -0.001  -0.004   0.003  -0.001
  0.000   0.000  -0.001  -0.004   0.000   0.003  -0.002   0.000
 -0.006  -0.006  -0.000  -0.008  -0.011  -0.000  -0.008  -0.009
  0.005   0.007   0.002   0.009   0.021  -0.006   0.011   0.016
 -0.003  -0.005  -0.001  -0.008  -0.004   0.017  -0.009  -0.001
 -0.001  -0.002   0.000  -0.011  -0.016  -0.014  -0.011  -0.015
 -0.006  -0.009  -0.002   0.017  -0.015   0.019   0.015  -0.009
  0.005   0.006   0.001  -0.021   0.012   0.002  -0.019   0.009
 -0.000  -0.001   0.000   0.009  -0.003  -0.008   0.010  -0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.000  -0.000   0.001  -0.000   0.000  -0.001  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001
  0.005   1.100  -0.001   0.039  -0.084   0.029  -0.042   0.090  -0.031   0.002  -0.004   0.002  -0.098   0.130  -0.113   0.247
  0.005  -0.001   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  -0.000
  0.000   0.039  -0.001   2.114  -0.205   0.166  -0.139   0.219  -0.177   0.005  -0.005   0.004   0.008   0.002   0.014  -0.038
 -0.000  -0.084   0.002  -0.205   2.528  -0.382   0.219  -0.580   0.408  -0.005   0.016  -0.010  -0.027   0.044  -0.013   0.080
  0.001   0.029  -0.002   0.166  -0.382   2.339  -0.177   0.408  -0.379   0.004  -0.010   0.011   0.050  -0.036   0.028  -0.064
 -0.000  -0.042   0.001  -0.139   0.219  -0.177   0.170  -0.234   0.189  -0.004   0.006  -0.005  -0.009  -0.003  -0.015   0.041
  0.000   0.090  -0.002   0.219  -0.580   0.408  -0.234   0.640  -0.435   0.006  -0.017   0.011   0.029  -0.048   0.014  -0.087
 -0.001  -0.031   0.002  -0.177   0.408  -0.379   0.189  -0.435   0.426  -0.005   0.011  -0.011  -0.054   0.039  -0.031   0.069
 -0.000   0.002  -0.000   0.005  -0.005   0.004  -0.004   0.006  -0.005   0.000  -0.000   0.000  -0.000   0.001   0.001  -0.001
  0.000  -0.004   0.000  -0.005   0.016  -0.010   0.006  -0.017   0.011  -0.000   0.000  -0.000  -0.001   0.001   0.000   0.003
 -0.000   0.002  -0.000   0.004  -0.010   0.011  -0.005   0.011  -0.011   0.000  -0.000   0.000   0.001  -0.001   0.001  -0.002
 -0.000  -0.098   0.000   0.008  -0.027   0.050  -0.009   0.029  -0.054  -0.000  -0.001   0.001   1.994   0.012  -0.013   0.025
  0.000   0.130  -0.000   0.002   0.044  -0.036  -0.003  -0.048   0.039   0.001   0.001  -0.001   0.012   1.983   0.017  -0.040
 -0.000  -0.113   0.000   0.014  -0.013   0.028  -0.015   0.014  -0.031   0.001   0.000   0.001  -0.013   0.017   1.991   0.033
  0.001   0.247  -0.000  -0.038   0.080  -0.064   0.041  -0.087   0.069  -0.001   0.003  -0.002   0.025  -0.040   0.033   1.930
 -0.000  -0.076   0.000   0.036  -0.027   0.012  -0.039   0.030  -0.013   0.002  -0.001   0.000  -0.006   0.011  -0.012   0.023
 -0.000   0.010   0.000  -0.011   0.015  -0.016   0.012  -0.016   0.017  -0.000   0.000  -0.000  -0.010   0.001   0.002  -0.000
  0.000  -0.011  -0.000   0.014  -0.023   0.017  -0.016   0.025  -0.018   0.000  -0.001   0.000   0.001  -0.010  -0.001   0.002
 -0.000   0.008   0.000  -0.005   0.024  -0.011   0.006  -0.027   0.011  -0.000   0.001  -0.000   0.002  -0.001  -0.013  -0.002
  0.001  -0.021  -0.000   0.017  -0.045   0.039  -0.019   0.049  -0.043   0.000  -0.001   0.001  -0.000   0.002  -0.002  -0.008
 -0.000   0.005   0.000  -0.004   0.012  -0.014   0.004  -0.013   0.015  -0.000   0.000  -0.000  -0.000  -0.001   0.002  -0.001
 -0.000   0.001   0.000  -0.002   0.002  -0.002   0.002  -0.002   0.002  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.001  -0.000   0.002  -0.003   0.002  -0.002   0.003  -0.003   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.001   0.000  -0.001   0.004  -0.001   0.001  -0.004   0.002  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.003  -0.000   0.002  -0.007   0.006  -0.003   0.007  -0.006   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.001   0.000  -0.000   0.002  -0.002   0.001  -0.002   0.002  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.001   0.000   0.000  -0.005   0.006  -0.009   0.004  -0.006   0.007  -0.000   0.000  -0.000   0.003   0.001   0.002   0.000
  0.001  -0.003  -0.000   0.013  -0.017   0.016  -0.009   0.015  -0.013   0.000  -0.000   0.000  -0.005   0.002  -0.001   0.001
 -0.001   0.002   0.000  -0.007   0.014  -0.006   0.005  -0.011   0.007  -0.000   0.000  -0.000  -0.002  -0.006   0.001  -0.000
 -0.000   0.000   0.000  -0.004  -0.002  -0.008   0.003  -0.001   0.006  -0.000   0.000  -0.000  -0.002  -0.001  -0.004  -0.002
 -0.001   0.004   0.000  -0.007   0.027  -0.017   0.007  -0.022   0.015  -0.000   0.001  -0.000   0.001  -0.000   0.002  -0.006
  0.001  -0.002  -0.000   0.001  -0.013   0.015  -0.003   0.011  -0.011   0.000  -0.000   0.000  -0.000  -0.001  -0.001   0.002
 -0.000   0.000   0.000   0.003   0.001  -0.003  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.002  -0.001   0.000   0.001
 -0.000   0.000   0.000  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.002  -0.002   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   0.002  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.003  -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  -0.000  -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   0.001  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001
 -0.000  -0.611   0.001  -0.153   0.363  -0.255   0.167  -0.396   0.278  -0.005   0.011  -0.008  -0.069   0.107  -0.098   0.208
  0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.001  -0.001   0.001  -0.002
 -0.000  -0.153   0.000  -0.042   0.077  -0.058   0.043  -0.087   0.065  -0.001   0.002  -0.002  -0.045   0.070  -0.002   0.031
  0.001   0.363  -0.001   0.077  -0.190   0.130  -0.087   0.211  -0.147   0.002  -0.006   0.004   0.022  -0.057   0.088  -0.105
 -0.001  -0.255   0.000  -0.058   0.130  -0.105   0.065  -0.147   0.116  -0.002   0.004  -0.003  -0.042   0.028  -0.005   0.111
  0.000   0.167  -0.000   0.043  -0.087   0.065  -0.044   0.098  -0.073   0.001  -0.003   0.002   0.049  -0.076   0.002  -0.034
 -0.001  -0.396   0.001  -0.087   0.211  -0.147   0.098  -0.234   0.167  -0.003   0.007  -0.005  -0.024   0.062  -0.096   0.114
  0.001   0.278  -0.001   0.065  -0.147   0.116  -0.073   0.167  -0.127   0.002  -0.005   0.004   0.046  -0.031   0.006  -0.121
 -0.000  -0.005   0.000  -0.001   0.002  -0.002   0.001  -0.003   0.002  -0.000   0.000  -0.000  -0.002   0.003  -0.000   0.001
  0.000   0.011  -0.000   0.002  -0.006   0.004  -0.003   0.007  -0.005   0.000  -0.000   0.000   0.001  -0.002   0.003  -0.004
 -0.000  -0.008   0.000  -0.002   0.004  -0.003   0.002  -0.005   0.004  -0.000   0.000  -0.000  -0.002   0.001  -0.000   0.004
 -0.000  -0.069   0.001  -0.045   0.022  -0.042   0.049  -0.024   0.046  -0.002   0.001  -0.002  -0.002   0.010  -0.011   0.020
  0.000   0.107  -0.001   0.070  -0.057   0.028  -0.076   0.062  -0.031   0.003  -0.002   0.001   0.010  -0.011   0.016  -0.032
 -0.000  -0.098   0.001  -0.002   0.088  -0.005   0.002  -0.096   0.006  -0.000   0.003  -0.000  -0.011   0.016  -0.009   0.030
  0.001   0.208  -0.002   0.031  -0.105   0.111  -0.034   0.114  -0.121   0.001  -0.004   0.004   0.020  -0.032   0.030  -0.056
 -0.000  -0.064   0.000   0.009   0.023  -0.053  -0.010  -0.025   0.057   0.000   0.001  -0.002  -0.006   0.011  -0.009   0.018
 -0.000   0.005  -0.000   0.001  -0.002   0.002  -0.001   0.002  -0.002   0.000  -0.000   0.000  -0.004   0.002   0.003  -0.001
  0.000  -0.007   0.000  -0.002   0.004  -0.003   0.002  -0.004   0.003  -0.000   0.000  -0.000   0.002  -0.005  -0.001   0.004
 -0.000   0.007  -0.000   0.001  -0.004   0.002  -0.001   0.004  -0.002   0.000  -0.000   0.000   0.003  -0.001  -0.007  -0.003
  0.001  -0.014   0.000  -0.003   0.008  -0.006   0.003  -0.008   0.006  -0.000   0.000  -0.000  -0.001   0.004  -0.003   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   0.001  -0.003   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  -0.001  -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  -0.001  -0.000  -0.000   0.000
  0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001
 -0.001  -0.002   0.000  -0.000   0.001  -0.000   0.000  -0.001   0.001  -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   0.003  -0.000  -0.001  -0.002  -0.000  -0.001   0.002  -0.001   0.000  -0.000   0.000   0.004  -0.001   0.000  -0.001
 -0.001  -0.004   0.000   0.002   0.002  -0.000   0.001  -0.003   0.002  -0.000   0.000  -0.000  -0.005   0.004  -0.001   0.004
  0.001   0.003  -0.000  -0.002   0.001   0.002  -0.001   0.002  -0.001   0.000  -0.000   0.000  -0.000  -0.006   0.003  -0.001
  0.000   0.002  -0.000  -0.001  -0.003  -0.002  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.001  -0.002  -0.006  -0.003
  0.001   0.005  -0.000   0.002   0.001   0.001  -0.002   0.004  -0.003   0.000  -0.000   0.000   0.000  -0.001   0.005  -0.008
 -0.001  -0.003   0.000  -0.003   0.001   0.002   0.001  -0.002   0.002  -0.000   0.000  -0.000  -0.001  -0.001  -0.001   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  -0.002   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.001  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000
  0.000   0.000   0.000   0.000   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   0.001   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  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0047: real time      0.0047
    FORNL :  cpu time      0.2743: real time      0.2750
    STRESS:  cpu time      2.9438: real time      2.9515
    FORCOR:  cpu time      0.4525: real time      0.4537
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   962.05906   962.05906   962.05906
  Ewald   -1131.74223   465.18879 -2835.39614  1934.82441  -567.24316  1169.47277
  Hartree 22066.25980 23497.09564 20378.65739  1768.52352  -501.53494  1164.06562
  E(xc)   -4580.99351 -4581.19912 -4580.18831     0.33795    -0.16835     0.25349
  Local  -36289.40684-39320.69222-32897.68940 -3702.01673  1069.04383 -2339.00121
  n-local   424.52248   430.04567   416.14018    -3.19150    10.29975     3.43233
  augment  3760.74936  3761.48585  3761.95372     0.21148     0.37484     2.19280
  Kinetic 14788.55844 14786.05669 14794.43674     1.25269   -10.76906    -0.44725
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00656     0.04035    -0.02675    -0.05819     0.00292    -0.03145
  in kB       0.00442     0.02717    -0.01802    -0.03918     0.00197    -0.02118
  external pressure =        0.00 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2379.31
      direct lattice vectors                 reciprocal lattice vectors
    13.711654682  0.055850886  0.034061472     0.072760848  0.041946359 -0.000421621
    -6.812641450 11.817722800  0.040037282    -0.000342766  0.084422585 -0.000445926
     0.040185002  0.077542893 14.649507468    -0.000168239 -0.000328257  0.068263880

  length of vectors
    13.711810735 13.640830571 14.649767807     0.083986998  0.084424459  0.068264876


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.426E+03 0.151E+03 -.147E+04   -.428E+03 -.153E+03 0.148E+04   0.255E+01 0.216E+01 -.600E+01
   -.189E+03 0.154E+03 -.229E+03   0.192E+03 -.148E+03 0.230E+03   -.330E+01 -.603E+01 -.135E+01
   -.306E+03 0.318E+03 -.256E+02   0.311E+03 -.312E+03 0.270E+02   -.430E+01 -.658E+01 -.136E+01
   0.263E+03 -.123E+03 0.136E+03   -.268E+03 0.115E+03 -.138E+03   0.497E+01 0.773E+01 0.179E+01
   0.234E+03 -.174E+03 0.253E+03   -.238E+03 0.168E+03 -.254E+03   0.379E+01 0.573E+01 0.104E+01
   0.194E+03 -.217E+03 0.223E+03   -.196E+03 0.209E+03 -.221E+03   0.215E+01 0.752E+01 -.235E+01
   0.331E+03 -.955E+02 0.289E+03   -.334E+03 0.899E+02 -.287E+03   0.314E+01 0.568E+01 -.247E+01
   -.263E+03 0.792E+02 -.282E+03   0.266E+03 -.735E+02 0.279E+03   -.300E+01 -.569E+01 0.234E+01
   -.499E+03 0.190E+03 -.179E+02   0.505E+03 -.185E+03 0.161E+02   -.551E+01 -.541E+01 0.181E+01
   -.182E+03 -.131E+03 0.904E+02   0.181E+03 0.129E+03 -.895E+02   0.403E+00 0.177E+01 -.887E+00
   0.254E+03 -.437E+02 0.103E+03   -.254E+03 0.431E+02 -.103E+03   -.874E-01 0.532E+00 -.338E+00
   -.480E+02 0.179E+03 0.114E+03   0.442E+02 -.182E+03 -.117E+03   0.387E+01 0.307E+01 0.331E+01
   -.283E+03 0.338E+02 -.133E+03   0.283E+03 -.330E+02 0.132E+03   0.433E+00 -.833E+00 0.800E+00
   0.607E+02 -.196E+03 -.127E+03   -.567E+02 0.200E+03 0.131E+03   -.399E+01 -.318E+01 -.374E+01
   0.186E+03 0.139E+03 -.107E+03   -.185E+03 -.138E+03 0.106E+03   -.648E+00 -.130E+01 0.118E+01
   -.161E+03 0.264E+03 0.178E+03   0.156E+03 -.261E+03 -.181E+03   0.536E+01 -.299E+01 0.259E+01
   -.171E+03 -.203E+03 0.239E+03   0.175E+03 0.199E+03 -.231E+03   -.369E+01 0.343E+01 -.801E+01
   -.274E+03 -.131E+03 0.325E+03   0.276E+03 0.132E+03 -.319E+03   -.148E+01 -.673E+00 -.655E+01
   0.311E+02 0.355E+03 0.273E+03   -.330E+02 -.347E+03 -.275E+03   0.192E+01 -.815E+01 0.146E+01
   -.186E+02 -.300E+03 -.266E+03   0.200E+02 0.292E+03 0.267E+03   -.148E+01 0.821E+01 -.143E+01
   0.200E+03 0.120E+03 -.309E+03   -.203E+03 -.119E+03 0.302E+03   0.257E+01 -.842E+00 0.720E+01
   -.151E+02 -.498E+03 0.107E+02   0.201E+02 0.499E+03 -.696E+01   -.500E+01 -.845E+00 -.373E+01
   0.343E+03 0.180E+03 -.171E+03   -.347E+03 -.177E+03 0.163E+03   0.431E+01 -.326E+01 0.830E+01
   -.222E+02 -.102E+03 -.756E+02   0.226E+02 0.102E+03 0.759E+02   -.423E+00 -.380E+00 -.273E+00
   -.125E+02 -.117E+03 -.135E+03   0.128E+02 0.115E+03 0.140E+03   -.351E+00 0.158E+01 -.465E+01
   0.121E+03 0.333E+02 -.122E+03   -.124E+03 -.338E+02 0.119E+03   0.352E+01 0.441E+00 0.248E+01
   0.170E+03 0.715E+02 -.344E+02   -.172E+03 -.698E+02 0.305E+02   0.270E+01 -.180E+01 0.407E+01
   0.111E+03 -.951E+01 -.536E+02   -.110E+03 0.114E+02 0.508E+02   -.177E+01 -.193E+01 0.293E+01
   0.414E+02 -.195E+03 -.477E+02   -.408E+02 0.194E+03 0.517E+02   -.653E+00 0.834E+00 -.419E+01
   -.936E+02 0.698E+02 -.736E+02   0.931E+02 -.694E+02 0.733E+02   0.501E+00 -.416E+00 0.304E+00
   0.261E+02 0.135E+03 0.102E+03   -.271E+02 -.134E+03 -.106E+03   0.104E+01 -.861E+00 0.431E+01
   -.139E+03 0.850E+00 0.677E+02   0.141E+03 -.270E+01 -.637E+02   -.243E+01 0.194E+01 -.423E+01
   0.994E+01 0.140E+03 0.140E+03   -.104E+02 -.139E+03 -.145E+03   0.439E+00 -.132E+01 0.448E+01
   0.130E+02 0.938E+02 0.611E+02   -.132E+02 -.943E+02 -.616E+02   0.194E+00 0.560E+00 0.514E+00
   -.146E+03 -.517E+02 0.129E+03   0.149E+03 0.517E+02 -.127E+03   -.360E+01 -.556E-01 -.184E+01
   0.901E+02 -.617E+02 0.630E+02   -.895E+02 0.613E+02 -.629E+02   -.598E+00 0.398E+00 -.125E+00
   -.105E+03 0.542E+01 0.485E+02   0.104E+03 -.727E+01 -.457E+02   0.182E+01 0.194E+01 -.290E+01
   -.165E+03 0.177E+02 -.221E+03   0.168E+03 -.423E+02 0.236E+03   -.270E+01 0.247E+02 -.155E+02
   -.140E+03 0.488E+01 -.305E+03   0.141E+03 -.336E+02 0.321E+03   -.112E+01 0.289E+02 -.156E+02
   0.171E+03 -.140E+03 -.344E+03   -.163E+03 0.152E+03 0.369E+03   -.770E+01 -.124E+02 -.254E+02
   -.290E+03 -.418E+02 0.236E+03   0.312E+03 0.434E+02 -.243E+03   -.215E+02 -.163E+01 0.659E+01
   0.172E+03 -.171E+02 0.249E+03   -.177E+03 0.451E+02 -.262E+03   0.509E+01 -.281E+02 0.124E+02
   0.185E+03 -.203E+02 -.177E+03   -.175E+03 0.346E+02 0.197E+03   -.999E+01 -.144E+02 -.202E+02
   -.800E+02 -.132E+03 0.119E+03   0.107E+03 0.122E+03 -.120E+03   -.274E+02 0.100E+02 0.130E+01
   0.488E+02 -.204E+03 -.259E+03   -.282E+02 0.220E+03 0.281E+03   -.207E+02 -.152E+02 -.222E+02
   0.158E+03 -.204E+02 0.204E+03   -.161E+03 0.451E+02 -.219E+03   0.314E+01 -.247E+02 0.148E+02
   0.116E+03 0.147E+02 0.308E+03   -.116E+03 0.132E+02 -.323E+03   0.349E+00 -.280E+02 0.151E+02
   -.237E+02 -.432E+02 -.147E+03   0.287E+02 0.149E+02 0.159E+03   -.502E+01 0.284E+02 -.115E+02
   -.193E+03 0.235E+02 0.202E+03   0.212E+03 -.208E+02 -.203E+03   -.194E+02 -.271E+01 0.124E+01
   0.215E+03 -.124E+02 -.182E+03   -.234E+03 0.978E+01 0.183E+03   0.196E+02 0.263E+01 -.833E+00
   -.156E+03 0.168E+03 0.261E+03   0.145E+03 -.182E+03 -.282E+03   0.105E+02 0.140E+02 0.212E+02
   0.442E+02 -.813E+02 -.119E+02   -.601E+02 0.822E+02 0.151E+02   0.160E+02 -.956E+00 -.316E+01
   -.511E+02 0.199E+03 0.249E+03   0.302E+02 -.215E+03 -.270E+03   0.210E+02 0.159E+02 0.213E+02
   0.776E+02 0.130E+03 -.128E+03   -.104E+03 -.120E+03 0.130E+03   0.269E+02 -.103E+02 -.157E+01
   -.173E+03 0.119E+03 0.349E+03   0.165E+03 -.130E+03 -.374E+03   0.800E+01 0.110E+02 0.252E+02
   -.214E+03 -.278E+03 0.814E+02   0.209E+03 0.308E+03 -.729E+02   0.562E+01 -.301E+02 -.853E+01
   -.160E+03 -.296E+03 0.254E+02   0.152E+03 0.329E+03 -.199E+02   0.790E+01 -.328E+02 -.550E+01
   0.374E+03 -.611E+02 -.489E+02   -.401E+03 0.472E+02 0.630E+02   0.275E+02 0.139E+02 -.141E+02
   -.315E+03 0.296E+03 -.114E+03   0.328E+03 -.306E+03 0.125E+03   -.127E+02 0.108E+02 -.117E+02
   -.770E+02 -.348E+03 0.148E+03   0.619E+02 0.378E+03 -.148E+03   0.151E+02 -.299E+02 -.407E+00
   0.416E+03 -.172E+03 0.889E+01   -.443E+03 0.172E+03 0.734E+01   0.275E+02 -.320E+00 -.163E+02
   -.176E+03 0.220E+03 -.184E+03   0.185E+03 -.230E+03 0.195E+03   -.855E+01 0.979E+01 -.116E+02
   0.411E+03 -.197E+03 0.719E+02   -.443E+03 0.194E+03 -.625E+02   0.316E+02 0.329E+01 -.947E+01
   -.621E+02 0.289E+03 0.449E+02   0.833E+02 -.295E+03 -.299E+02   -.213E+02 0.546E+01 -.151E+02
   0.156E+03 -.357E+03 0.186E+03   -.166E+03 0.368E+03 -.198E+03   0.101E+02 -.111E+02 0.120E+02
   -.381E+03 0.202E+03 -.643E+02   0.411E+03 -.199E+03 0.530E+02   -.307E+02 -.258E+01 0.113E+02
   0.201E+03 -.236E+03 0.170E+03   -.210E+03 0.246E+03 -.182E+03   0.889E+01 -.101E+02 0.116E+02
   0.562E+02 -.264E+03 -.546E+02   -.771E+02 0.268E+03 0.395E+02   0.210E+02 -.494E+01 0.152E+02
   -.407E+03 0.296E+02 0.997E+01   0.434E+03 -.132E+02 -.206E+02   -.276E+02 -.165E+02 0.107E+02
   -.410E+03 0.248E+03 0.538E+01   0.438E+03 -.248E+03 -.200E+02   -.282E+02 -.265E+00 0.146E+02
   0.166E+03 0.312E+03 -.111E+03   -.152E+03 -.342E+03 0.111E+03   -.144E+02 0.298E+02 0.473E+00
   0.170E+03 0.270E+03 -.123E+03   -.162E+03 -.300E+03 0.117E+03   -.789E+01 0.307E+02 0.619E+01
   0.171E+03 0.321E+03 -.295E+02   -.164E+03 -.354E+03 0.233E+02   -.728E+01 0.332E+02 0.620E+01
   0.621E+02 -.135E+03 -.323E+03   -.402E+02 0.140E+03 0.347E+03   -.220E+02 -.541E+01 -.240E+02
   0.477E+02 -.218E+03 -.365E+03   -.241E+02 0.230E+03 0.386E+03   -.236E+02 -.121E+02 -.204E+02
   0.686E+02 0.956E+02 -.344E+03   -.799E+02 -.745E+02 0.361E+03   0.113E+02 -.212E+02 -.177E+02
   -.601E+02 0.263E+03 0.340E+03   0.365E+02 -.278E+03 -.364E+03   0.236E+02 0.148E+02 0.238E+02
   -.103E+03 -.103E+03 0.263E+03   0.117E+03 0.806E+02 -.277E+03   -.139E+02 0.227E+02 0.136E+02
   0.188E+03 0.158E+03 -.208E+03   -.202E+03 -.135E+03 0.221E+03   0.138E+02 -.228E+02 -.130E+02
   -.631E+02 0.126E+03 0.307E+03   0.419E+02 -.132E+03 -.332E+03   0.213E+02 0.620E+01 0.247E+02
   0.135E+03 0.123E+03 -.208E+03   -.154E+03 -.108E+03 0.220E+03   0.196E+02 -.151E+02 -.115E+02
   -.127E+03 -.120E+03 0.197E+03   0.147E+03 0.104E+03 -.208E+03   -.197E+02 0.152E+02 0.110E+02
   -.980E+02 -.105E+03 0.382E+03   0.109E+03 0.840E+02 -.404E+03   -.109E+02 0.206E+02 0.223E+02
   0.885E+02 -.411E+03 -.248E+03   -.660E+02 0.427E+03 0.271E+03   -.226E+02 -.159E+02 -.237E+02
   -.444E+02 0.247E+03 0.362E+03   0.206E+02 -.259E+03 -.382E+03   0.239E+02 0.114E+02 0.200E+02
   0.222E+03 -.956E+02 0.398E+03   -.234E+03 0.933E+02 -.420E+03   0.121E+02 0.232E+01 0.221E+02
   -.186E+03 0.687E+02 -.399E+03   0.196E+03 -.667E+02 0.418E+03   -.102E+02 -.202E+01 -.195E+02
   0.211E+03 -.730E+02 0.395E+03   -.220E+03 0.703E+02 -.414E+03   0.977E+01 0.274E+01 0.188E+02
   0.173E+03 -.106E+02 0.273E+03   -.169E+03 0.310E+02 -.296E+03   -.388E+01 -.204E+02 0.222E+02
   -.183E+03 0.154E+02 -.288E+03   0.179E+03 -.353E+02 0.310E+03   0.427E+01 0.200E+02 -.222E+02
   -.346E+03 0.205E+03 -.282E+03   0.359E+03 -.204E+03 0.302E+03   -.130E+02 -.659E+00 -.202E+02
   0.124E+03 -.243E+03 -.910E+02   -.129E+03 0.256E+03 0.705E+02   0.463E+01 -.135E+02 0.206E+02
   0.144E+03 -.270E+03 -.225E+03   -.150E+03 0.286E+03 0.217E+03   0.617E+01 -.162E+02 0.725E+01
   0.983E+02 0.278E+03 -.869E+02   -.989E+02 -.295E+03 0.614E+02   0.608E+00 0.171E+02 0.256E+02
   -.472E+03 0.252E+02 0.577E+02   0.495E+03 -.307E+02 -.649E+02   -.238E+02 0.550E+01 0.717E+01
   0.197E+03 0.374E+03 0.277E+02   -.203E+03 -.401E+03 -.510E+02   0.583E+01 0.264E+02 0.234E+02
   0.106E+03 0.275E+03 -.284E+02   -.106E+03 -.298E+03 0.526E+01   -.246E+00 0.228E+02 0.232E+02
   -.374E+03 0.677E+02 -.916E+02   0.399E+03 -.749E+02 0.731E+02   -.252E+02 0.726E+01 0.186E+02
   -.429E+03 -.113E+02 0.183E+03   0.444E+03 0.129E+02 -.191E+03   -.145E+02 -.164E+01 0.843E+01
   0.119E+03 -.352E+03 -.140E+03   -.118E+03 0.371E+03 0.131E+03   -.352E+00 -.188E+02 0.843E+01
   0.405E+03 -.882E+02 -.127E+03   -.424E+03 0.926E+02 0.134E+03   0.185E+02 -.438E+01 -.754E+01
   -.768E+02 0.310E+03 0.175E+03   0.767E+02 -.328E+03 -.167E+03   0.405E-01 0.176E+02 -.815E+01
   0.531E+03 -.477E+02 -.460E+02   -.555E+03 0.529E+02 0.536E+02   0.235E+02 -.523E+01 -.758E+01
   0.370E+03 -.566E+02 0.783E+02   -.395E+03 0.635E+02 -.601E+02   0.250E+02 -.694E+01 -.182E+02
   -.129E+03 0.237E+03 0.775E+02   0.132E+03 -.250E+03 -.573E+02   -.306E+01 0.134E+02 -.202E+02
   -.159E+03 0.332E+03 0.248E+03   0.166E+03 -.349E+03 -.241E+03   -.736E+01 0.172E+02 -.763E+01
   -.183E+03 -.307E+03 -.116E+02   0.188E+03 0.333E+03 0.354E+02   -.514E+01 -.261E+02 -.239E+02
   -.102E+03 -.289E+03 0.157E+02   0.102E+03 0.313E+03 0.689E+01   -.506E+00 -.239E+02 -.227E+02
   -.160E+03 -.272E+03 0.137E+03   0.162E+03 0.282E+03 -.112E+03   -.196E+01 -.105E+02 -.256E+02
 -----------------------------------------------------------------------------------------------
   0.302E+01 0.292E+01 -.750E+00   0.938E-12 -.796E-12 0.239E-11   -.311E+01 -.293E+01 0.519E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.44141      4.37902      8.39390        -0.008155     -0.000136      0.002245
      1.55418      5.24474     11.35156        -0.008110     -0.004459      0.005074
      8.43421      1.27287      6.43171         0.018847      0.010835      0.000523
     -1.50071     10.68256      8.27087        -0.000030      0.000122      0.000141
      5.37451      6.71140      3.32364        -0.010892      0.003569     -0.001990
     -2.99888      8.01145      8.15965         0.004678      0.005607     -0.002452
      3.75394      4.06662      3.39540         0.000009      0.005633     -0.001994
      3.17401      7.87824     11.30120        -0.002065      0.000465     -0.002706
      9.89488      3.97970      6.58565        -0.007530     -0.013752     -0.009047
     -3.64747     11.87033     13.16176        -0.012293      0.008133      0.000340
     -1.50835      2.76480     13.07067         0.001804     -0.004044     -0.003107
      5.37678      9.18247     13.19413        -0.005942     -0.004771      0.003739
      8.44292      9.18950      1.65504        -0.002551     -0.006000     -0.002161
      1.56821      2.76693      1.48082         0.038734      0.007400      0.000589
     10.58177      0.07535      1.54820         0.007741     -0.007137     -0.005450
     -1.49810      5.28729      8.21106         0.005798      0.011019      0.016318
      3.13227      7.86084      8.26267        -0.003544     -0.001052      0.004385
      9.94883      3.93111      3.37818        -0.004150      0.012718      0.000841
      5.28548      1.31366      3.43626        -0.021846     -0.012768      0.004069
      1.65135     10.63444     11.27519         0.003435     -0.003307     -0.005678
     -3.03287      8.04046     11.30657        -0.006113     -0.000781     -0.012555
      8.40101      6.69928      6.51889         0.008228      0.026352     -0.014281
      3.79506      4.09755      6.43811        -0.010027      0.005161      0.008580
     -1.50085      2.68542      1.62014         0.001188     -0.004021     -0.000934
     -1.43012     10.73610     11.39976        -0.005045      0.000172     -0.005069
     -1.46764      5.30226     11.41128        -0.002637      0.001311     -0.002720
      5.36164      1.30160      6.50284         0.008626     -0.000358      0.016969
      5.38669      9.16222      1.67212        -0.003381      0.002562      0.002663
      5.36365      6.82195      6.43524         0.000232      0.003721     -0.000932
     -3.69410     11.80668      1.57404        -0.001750      0.003602     -0.001880
      1.53983      5.16630      8.23145        -0.003222     -0.002330      0.002957
      1.56481     10.65603      8.20145        -0.006302      0.002729     -0.013841
      8.37548      1.19965      3.31355         0.002929      0.004146      0.004345
      8.44083      9.24965     13.10852         0.003802     -0.000998     -0.001324
      8.40570      6.61996      3.27192         0.001879     -0.004707     -0.006561
     10.64488      0.14081     13.12980         0.000516     -0.000180      0.002780
      1.55033      2.78982     13.01673         0.000005     -0.003329     -0.005669
     11.72078      1.31755      1.95704        -0.001107     -0.000616      0.006565
     -1.88552      9.32900     11.71274         0.000767      0.001741      0.003108
      0.02821      5.49249     11.87584        -0.003117     -0.001719      0.000355
     -1.79239      6.96244      8.00695         0.002289      0.002424      0.003381
      1.93281      6.61382      7.97508        -0.001463     -0.000582     -0.001976
      6.86794      1.52346      6.83241        -0.008020      0.004036      0.003536
      4.91384     10.88172     13.16617         0.010091      0.001661      0.008935
      6.79065      9.49159      2.16337         0.000395     -0.002009      0.001415
     -4.79232     10.62419     12.78267         0.001353     -0.000730     -0.000848
      8.84638      2.60271      3.00566         0.000777     -0.007140     -0.004135
      4.98307      5.37068      6.67776         0.002811     -0.005179      0.004266
      4.93551      2.96881      3.40135         0.007107      0.004061      0.014346
      1.99139      8.97507     11.29158        -0.005426     -0.004392     -0.007273
      0.06590     10.43641      7.83851         0.008213     -0.000243      0.000433
      8.63973      4.99637      6.87888        -0.004517     -0.004481      0.006704
      0.13837      2.44624     12.56060         0.000652      0.001400      0.000420
      2.04643      1.07491      1.53121        -0.006352     -0.000671     -0.013674
      6.90659      6.47483      2.81245         0.006903      0.005440     -0.000471
     11.35762      3.76100      2.38848         0.001456      0.004002      0.001387
     -2.29809     11.78169     12.06824        -0.000010      0.000870      0.000138
     -2.06225      4.18256     12.24739         0.002988      0.002532      0.001840
     11.13078      4.24808      7.53099         0.009496     -0.002127     -0.007496
      4.34149      7.78355      7.00573        -0.001327     -0.002160     -0.000316
      4.84434      0.26947      7.53201        -0.000405      0.011152     -0.002562
      4.30035      8.18388     12.37736        -0.004214      0.005992      0.001013
      4.79758      8.03604      2.57103        -0.004700      0.003104      0.002050
      4.26525      0.31526      2.47232         0.002737      0.014753      0.010208
     -4.20618      7.72972      7.16009        -0.001590     -0.003520     -0.005433
      2.11718      3.89807     12.08356         0.001720     -0.005153     -0.002347
      2.62779      3.77549      2.31441         0.003739     -0.011687      0.003229
      2.68864     11.61970     12.23269         0.005877     -0.010416     -0.000083
      9.00446      7.79948      2.52640        -0.007478     -0.004248      0.011373
      2.09842     11.70454      7.19360        -0.000381     -0.005093      0.004953
      2.55847      4.19676      7.66366         0.001712      0.002852     -0.001535
     -4.38458      8.17626     12.38262         0.000327     -0.000466      0.002324
      9.22351      0.14794      2.63139        -0.003207     -0.004217      0.001361
     -0.06287      2.81888      2.08400         0.001241     -0.000301     -0.000808
      0.01111     10.95606     11.78771         0.006609      0.000432      0.003444
     -2.17940      6.58802     11.74012         0.006160     -0.004761     -0.002869
      0.15485      4.88628      7.70799         0.004034     -0.000141     -0.002170
      2.30333      9.38196      7.94737         0.004397     -0.000597      0.002182
      4.62315      2.57763      6.73774        -0.001318      0.000847      0.002907
      7.01421      9.10463     12.61061         0.000200     -0.002811      0.000551
      4.47215     10.34492      1.87029        -0.002144      0.000002     -0.004320
      2.46480      1.60368     12.83697         0.000894      0.000335      0.007918
      9.10393      5.35690      2.83432        -0.009056      0.004472     -0.013582
      6.74583      7.12000      6.96290         0.005010      0.002659     -0.001090
      6.93003      0.99846      2.93724        -0.006313     -0.001541     -0.000594
     -2.38969      9.50833      7.74489        -0.002961      0.000498     -0.003906
      2.47968      6.45061     11.73943         0.003396     -0.001776      0.003983
      4.46140      5.49051      2.96172        -0.004859     -0.001799     -0.002698
     11.24646      1.45819     12.65670         0.001104     -0.000310     -0.005508
     -4.31033     10.49833      2.05532         0.000388      0.001281      0.004523
      9.33630      2.45521      6.92118         0.001707     -0.008626     -0.005862
     -1.60771      2.95663      0.12163        -0.001295     -0.005858     -0.001458
     -1.56404     10.98760      9.85581         0.001482     -0.002841      0.011157
     -1.46800      4.94164      9.95169         0.000637     -0.004896     -0.002791
      3.78010      7.72310      9.82028         0.003490     -0.004974      0.000810
      5.22280      0.72193      5.11615         0.001362     -0.004904     -0.003483
      5.39278      8.65568      0.24926         0.000320     -0.009112     -0.001527
     -3.13643     11.63595      0.15375         0.006443     -0.007237      0.001767
     10.27705      4.00195      5.03514        -0.009370      0.005433     -0.012432
      5.38461      7.09970      4.89523        -0.002802     -0.003105      0.000751
     -3.48650      8.14666      9.68152        -0.001455      0.003650      0.001907
      1.53555      4.89717      9.77263         0.000601      0.001349     -0.008048
      3.14800      4.22388      4.87453        -0.001674      0.002530      0.000318
     10.08694      0.30439     14.55247         0.000349      0.005566     -0.001246
      8.51324      8.98378     14.61158         0.001514      0.001202      0.007100
      8.52540      0.93649      4.85258        -0.002893      0.002871     -0.011510
      1.69257     11.21783      9.59286         0.000076      0.005533      0.012320
      1.56051      3.31980     14.43405        -0.003915      0.011146     -0.000684
      8.42857      6.85156      4.75880        -0.002318     -0.014513      0.003550
 -----------------------------------------------------------------------------------
    total drift:                               -0.087530     -0.010557     -0.230076


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1009.01871519 eV

  energy  without entropy=    -1009.01871519  energy(sigma->0) =    -1009.01871519
 
 d Force = 0.2407241E-05[-0.926E-05, 0.141E-04]  d Energy = 0.2415117E-04-0.217E-04
 d Force = 0.3455377E-01[ 0.345E-01, 0.346E-01]  d Ewald  = 0.3926431E-01-0.471E-02


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


    POTLOK:  cpu time      2.3149: real time      2.3206


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


 stress matrix after NEB project (eV)
      0.00656     -0.05531     -0.03145
     -0.05819      0.04035     -0.00007
     -0.03099      0.00292     -0.02675
  FORCES: max atom, RMS     0.039439    0.010604
  FORCE total and by dimension    0.110711    0.038734
  Stress total and by dimension    0.103873    0.058187


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


    WAVPRE:  cpu time     12.5754: real time     12.7260
    FEWALD:  cpu time      0.0019: real time      0.0019
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      45261.98 KBytes
  max/ min on nodes  :       1545.66        987.06

    ORTHCH:  cpu time      0.1762: real time      0.1769
    POTLOK:  cpu time      2.3919: real time      2.3980
    EDDIAG:  cpu time      0.5269: real time      0.5285
    CHARGE:  cpu time      0.1754: real time      0.1759
     LOOP+:  cpu time     77.8506: real time     78.1839


--------------------------------------- Ionic step       12  -------------------------------------------




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


    POTLOK:  cpu time      0.4824: real time      0.4835
    SETDIJ:  cpu time      1.8557: real time      1.8606
    TRIAL :  cpu time      1.8820: real time      1.8875
    CORREC:  cpu time      3.2100: real time      3.2186
    CHARGE:  cpu time      0.1560: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time      7.5936: real time      7.6141

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5030655E-05  (-0.5645547E-05)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3578717 magnetization      -0.0455138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05899456
  Ewald energy   TEWEN  =     -3501.59611606
  -Hartree energ DENC   =    -65942.05034175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48651293
  PAW double counting   =     84554.57140274   -91988.77194191
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.99406627
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01871415 eV

  energy without entropy =    -1009.01871415  energy(sigma->0) =    -1009.01871415


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




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


    POTLOK:  cpu time      0.4584: real time      0.4596
    SETDIJ:  cpu time      1.8737: real time      1.8783
    TRIAL :  cpu time      1.9440: real time      1.9497
    CORREC:  cpu time      3.3410: real time      3.3497
    EDDIAG:  cpu time      0.5585: real time      0.5600
    CHARGE:  cpu time      0.1707: real time      0.1712
    --------------------------------------------
      LOOP:  cpu time      8.3472: real time      8.3954

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5645401E-05  (-0.6087339E-05)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3579593 magnetization      -0.0455204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05899456
  Ewald energy   TEWEN  =     -3501.59611606
  -Hartree energ DENC   =    -65942.02427221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48546597
  PAW double counting   =     84554.52343855   -91988.70977173
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.03330049
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01871980 eV

  energy without entropy =    -1009.01871980  energy(sigma->0) =    -1009.01871980


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


  average scaling for gradient   0.8775


 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 -85.7390       2 -53.8087       3 -54.3161       4 -54.2211       5 -53.8604
       6 -51.8356       7 -51.9711       8 -51.9432       9 -52.2101      10-105.9926
      11-105.8874      12-105.3783      13-105.9147      14-105.4160      15-106.0225
      16-104.8971      17-105.6396      18-105.5148      19-105.6942      20-105.6470
      21-105.3563      22-105.2378      23-105.6632      24 -84.9545      25 -85.4712
      26 -85.1987      27 -86.0770      28 -85.4226      29 -85.3131      30 -85.0319
      31 -85.2313      32 -86.0702      33 -85.5808      34 -84.8821      35 -85.3318
      36 -85.0018      37 -85.4134      38-125.3540      39-125.4726      40-126.2016
      41-123.6083      42-125.3963      43-126.8875      44-125.2147      45-125.5773
      46-125.2881      47-125.6306      48-125.4714      49-124.0023      50-123.9556
      51-126.8481      52-124.5784      53-125.5583      54-125.2566      55-126.3189
      56-125.1594      57-125.5464      58-125.3419      59-123.7523      60-125.4145
      61-126.7567      62-123.8174      63-126.2718      64-125.3452      65-123.6684
      66-126.2357      67-123.8344      68-125.3100      69-125.4458      70-126.7911
      71-125.3505      72-125.0390      73-125.6467      74-125.1014      75-125.4820
      76-125.3129      77-125.0797      78-125.9425      79-125.9398      80-125.0336
      81-125.6656      82-125.6420      83-125.3799      84-125.2233      85-125.5930
      86-125.1532      87-125.0387      88-125.0960      89-125.2429      90-125.2887
      91-125.3947      92-125.3400      93-126.5834      94-125.1784      95-123.8200
      96-125.9241      97-125.4306      98-125.3229      99-124.0123     100-126.3279
     101-123.7249     102-126.2666     103-123.8236     104-125.3185     105-125.3009
     106-126.6762     107-125.9150     108-125.4434     109-125.3885
 
 
 
 E-fermi :   1.6826     XC(G=0):  -6.5023     alpha+bet : -5.9105

 Fermi energy:         1.6825936226

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2660      1.00000
      2    -140.1669      1.00000
      3    -139.8055      1.00000
      4    -139.7528      1.00000
      5    -138.1495      1.00000
      6    -137.9062      1.00000
      7    -137.8770      1.00000
      8    -137.7704      1.00000
      9    -112.9944      1.00000
     10    -106.8465      1.00000
     11    -106.8171      1.00000
     12    -106.7386      1.00000
     13    -106.7110      1.00000
     14    -106.5162      1.00000
     15    -106.4872      1.00000
     16    -106.4708      1.00000
     17    -106.4640      1.00000
     18    -106.3401      1.00000
     19    -106.2381      1.00000
     20    -106.2019      1.00000
     21    -106.1793      1.00000
     22    -106.0613      1.00000
     23    -105.7220      1.00000
     24     -94.5157      1.00000
     25     -94.4939      1.00000
     26     -94.4393      1.00000
     27     -94.4193      1.00000
     28     -94.4005      1.00000
     29     -94.3365      1.00000
     30     -94.0474      1.00000
     31     -94.0349      1.00000
     32     -93.9957      1.00000
     33     -93.9853      1.00000
     34     -93.9852      1.00000
     35     -93.9331      1.00000
     36     -92.4025      1.00000
     37     -92.3591      1.00000
     38     -92.3288      1.00000
     39     -92.1550      1.00000
     40     -92.1240      1.00000
     41     -92.1122      1.00000
     42     -92.0968      1.00000
     43     -92.0833      1.00000
     44     -92.0722      1.00000
     45     -92.0290      1.00000
     46     -91.9676      1.00000
     47     -91.9621      1.00000
     48     -68.9311      1.00000
     49     -68.8823      1.00000
     50     -68.8626      1.00000
     51     -66.5866      1.00000
     52     -66.5752      1.00000
     53     -66.5650      1.00000
     54     -66.5565      1.00000
     55     -66.5448      1.00000
     56     -66.5368      1.00000
     57     -66.4804      1.00000
     58     -66.4697      1.00000
     59     -66.4523      1.00000
     60     -66.4519      1.00000
     61     -66.4446      1.00000
     62     -66.4235      1.00000
     63     -66.2723      1.00000
     64     -66.2484      1.00000
     65     -66.2379      1.00000
     66     -66.2291      1.00000
     67     -66.2278      1.00000
     68     -66.2171      1.00000
     69     -66.2154      1.00000
     70     -66.2045      1.00000
     71     -66.2013      1.00000
     72     -66.1802      1.00000
     73     -66.1688      1.00000
     74     -66.1552      1.00000
     75     -66.0948      1.00000
     76     -66.0745      1.00000
     77     -66.0348      1.00000
     78     -65.9926      1.00000
     79     -65.9767      1.00000
     80     -65.9603      1.00000
     81     -65.9390      1.00000
     82     -65.9349      1.00000
     83     -65.9328      1.00000
     84     -65.9137      1.00000
     85     -65.8925      1.00000
     86     -65.8757      1.00000
     87     -65.8265      1.00000
     88     -65.7922      1.00000
     89     -65.7513      1.00000
     90     -65.4890      1.00000
     91     -65.4496      1.00000
     92     -65.4105      1.00000
     93     -25.6713      1.00000
     94     -25.3487      1.00000
     95     -25.0011      1.00000
     96     -24.9780      1.00000
     97     -24.9272      1.00000
     98     -24.8556      1.00000
     99     -24.7063      1.00000
    100     -24.6367      1.00000
    101     -24.5980      1.00000
    102     -24.4956      1.00000
    103     -24.3089      1.00000
    104     -24.2906      1.00000
    105     -24.2174      1.00000
    106     -24.1625      1.00000
    107     -23.9336      1.00000
    108     -23.3469      1.00000
    109     -23.3158      1.00000
    110     -23.1759      1.00000
    111     -23.1102      1.00000
    112     -22.9299      1.00000
    113     -22.9148      1.00000
    114     -22.8252      1.00000
    115     -22.6539      1.00000
    116     -22.6490      1.00000
    117     -22.5998      1.00000
    118     -22.5472      1.00000
    119     -22.5323      1.00000
    120     -22.4441      1.00000
    121     -22.3907      1.00000
    122     -22.3374      1.00000
    123     -22.3105      1.00000
    124     -22.2763      1.00000
    125     -22.2652      1.00000
    126     -22.2253      1.00000
    127     -22.1788      1.00000
    128     -22.1691      1.00000
    129     -22.1318      1.00000
    130     -22.1032      1.00000
    131     -22.0988      1.00000
    132     -22.0297      1.00000
    133     -22.0253      1.00000
    134     -22.0016      1.00000
    135     -21.9794      1.00000
    136     -21.9531      1.00000
    137     -21.9352      1.00000
    138     -21.9158      1.00000
    139     -21.9083      1.00000
    140     -21.8966      1.00000
    141     -21.8906      1.00000
    142     -21.8692      1.00000
    143     -21.8517      1.00000
    144     -21.8225      1.00000
    145     -21.7952      1.00000
    146     -21.7708      1.00000
    147     -21.7571      1.00000
    148     -21.7530      1.00000
    149     -21.7355      1.00000
    150     -21.7118      1.00000
    151     -21.6734      1.00000
    152     -21.6342      1.00000
    153     -21.0343      1.00000
    154     -20.7732      1.00000
    155     -20.7447      1.00000
    156     -20.5759      1.00000
    157     -20.3350      1.00000
    158     -20.0664      1.00000
    159     -20.0550      1.00000
    160     -20.0346      1.00000
    161     -20.0169      1.00000
    162     -20.0030      1.00000
    163     -19.8614      1.00000
    164     -19.7322      1.00000
    165     -14.1156      1.00000
    166     -13.3033      1.00000
    167     -13.2616      1.00000
    168     -13.1748      1.00000
    169     -13.0261      1.00000
    170     -12.5990      1.00000
    171     -12.1871      1.00000
    172     -12.1777      1.00000
    173     -12.0940      1.00000
    174     -12.0453      1.00000
    175     -11.8322      1.00000
    176     -11.7789      1.00000
    177     -11.7564      1.00000
    178     -11.5197      1.00000
    179     -11.3883      1.00000
    180     -10.8248      1.00000
    181     -10.8172      1.00000
    182     -10.7617      1.00000
    183     -10.7087      1.00000
    184     -10.4514      1.00000
    185     -10.2986      1.00000
    186     -10.2481      1.00000
    187     -10.1805      1.00000
    188     -10.1590      1.00000
    189     -10.0993      1.00000
    190     -10.0194      1.00000
    191      -9.9279      1.00000
    192      -9.8917      1.00000
    193      -9.8096      1.00000
    194      -9.7708      1.00000
    195      -9.6869      1.00000
    196      -9.6535      1.00000
    197      -9.5439      1.00000
    198      -9.5014      1.00000
    199      -9.4124      1.00000
    200      -9.3650      1.00000
    201      -9.3255      1.00000
    202      -9.2752      1.00000
    203      -9.1322      1.00000
    204      -9.1219      1.00000
    205      -9.0748      1.00000
    206      -9.0537      1.00000
    207      -8.9791      1.00000
    208      -8.9256      1.00000
    209      -8.8962      1.00000
    210      -8.8776      1.00000
    211      -8.8590      1.00000
    212      -8.8082      1.00000
    213      -8.7894      1.00000
    214      -8.7720      1.00000
    215      -8.7266      1.00000
    216      -8.6556      1.00000
    217      -8.6118      1.00000
    218      -8.5780      1.00000
    219      -8.5179      1.00000
    220      -8.4833      1.00000
    221      -8.4237      1.00000
    222      -8.3989      1.00000
    223      -8.2898      1.00000
    224      -8.2195      1.00000
    225      -7.9729      1.00000
    226      -7.7843      1.00000
    227      -7.6326      1.00000
    228      -7.6018      1.00000
    229      -7.4534      1.00000
    230      -7.4282      1.00000
    231      -7.3783      1.00000
    232      -7.2500      1.00000
    233      -7.1704      1.00000
    234      -7.1265      1.00000
    235      -7.0620      1.00000
    236      -7.0382      1.00000
    237      -6.9915      1.00000
    238      -6.9509      1.00000
    239      -6.8561      1.00000
    240      -6.8270      1.00000
    241      -6.7817      1.00000
    242      -6.7323      1.00000
    243      -6.6771      1.00000
    244      -6.6345      1.00000
    245      -6.6095      1.00000
    246      -6.5787      1.00000
    247      -6.5670      1.00000
    248      -6.5611      1.00000
    249      -6.5362      1.00000
    250      -6.5025      1.00000
    251      -6.4850      1.00000
    252      -6.4708      1.00000
    253      -6.4544      1.00000
    254      -6.4365      1.00000
    255      -6.3857      1.00000
    256      -6.3786      1.00000
    257      -6.3492      1.00000
    258      -6.3088      1.00000
    259      -6.3033      1.00000
    260      -6.2721      1.00000
    261      -6.2523      1.00000
    262      -6.2166      1.00000
    263      -6.2099      1.00000
    264      -6.1113      1.00000
    265      -6.0896      1.00000
    266      -6.0515      1.00000
    267      -5.9661      1.00000
    268      -5.8959      1.00000
    269      -5.8627      1.00000
    270      -5.8481      1.00000
    271      -5.8317      1.00000
    272      -5.8164      1.00000
    273      -5.8096      1.00000
    274      -5.7801      1.00000
    275      -5.7355      1.00000
    276      -5.6898      1.00000
    277      -5.6760      1.00000
    278      -5.5657      1.00000
    279      -5.5543      1.00000
    280      -5.5098      1.00000
    281      -5.4985      1.00000
    282      -5.4664      1.00000
    283      -5.4181      1.00000
    284      -5.4107      1.00000
    285      -5.3676      1.00000
    286      -5.3589      1.00000
    287      -5.3523      1.00000
    288      -5.3448      1.00000
    289      -5.3263      1.00000
    290      -5.3102      1.00000
    291      -5.2816      1.00000
    292      -5.2450      1.00000
    293      -5.2190      1.00000
    294      -5.2049      1.00000
    295      -5.1757      1.00000
    296      -5.1502      1.00000
    297      -5.1460      1.00000
    298      -5.1215      1.00000
    299      -5.1109      1.00000
    300      -5.0988      1.00000
    301      -5.0865      1.00000
    302      -5.0728      1.00000
    303      -5.0602      1.00000
    304      -5.0540      1.00000
    305      -5.0291      1.00000
    306      -4.9810      1.00000
    307      -4.9778      1.00000
    308      -4.9616      1.00000
    309      -4.9259      1.00000
    310      -4.8930      1.00000
    311      -4.8648      1.00000
    312      -4.7377      1.00000
    313      -4.7281      1.00000
    314      -4.6949      1.00000
    315      -4.6825      1.00000
    316      -4.6579      1.00000
    317      -4.6535      1.00000
    318      -4.6149      1.00000
    319      -4.5813      1.00000
    320      -4.5116      1.00000
    321      -4.4827      1.00000
    322      -4.3894      1.00000
    323      -4.3713      1.00000
    324      -4.3378      1.00000
    325      -4.3289      1.00000
    326      -4.2990      1.00000
    327      -4.2795      1.00000
    328      -4.2407      1.00000
    329      -4.2347      1.00000
    330      -4.1956      1.00000
    331      -4.1876      1.00000
    332      -4.1455      1.00000
    333      -4.1222      1.00000
    334      -4.1036      1.00000
    335      -4.0824      1.00000
    336      -4.0641      1.00000
    337      -4.0453      1.00000
    338      -4.0366      1.00000
    339      -4.0144      1.00000
    340      -3.9849      1.00000
    341      -3.9711      1.00000
    342      -3.9624      1.00000
    343      -3.9399      1.00000
    344      -3.9250      1.00000
    345      -3.8984      1.00000
    346      -3.8795      1.00000
    347      -3.8726      1.00000
    348      -3.8354      1.00000
    349      -3.8254      1.00000
    350      -3.7934      1.00000
    351      -3.7735      1.00000
    352      -3.7508      1.00000
    353      -3.7225      1.00000
    354      -3.7189      1.00000
    355      -3.6916      1.00000
    356      -3.6441      1.00000
    357      -3.6289      1.00000
    358      -3.5991      1.00000
    359      -3.5770      1.00000
    360      -3.5174      1.00000
    361      -3.4627      1.00000
    362      -3.4472      1.00000
    363      -3.4074      1.00000
    364      -3.3746      1.00000
    365      -3.3683      1.00000
    366      -3.3304      1.00000
    367      -3.3009      1.00000
    368      -3.2851      1.00000
    369      -3.2405      1.00000
    370      -3.0660      1.00000
    371      -2.8934      1.00000
    372      -2.8591      1.00000
    373      -2.8206      1.00000
    374      -2.7930      1.00000
    375      -2.7798      1.00000
    376      -2.7080      1.00000
    377      -2.6350      1.00000
    378      -2.6072      1.00000
    379      -2.5673      1.00000
    380      -2.3079      1.00000
    381       0.5098      1.00000
    382       0.5313      1.00000
    383       0.5382      1.00000
    384       0.5856      1.00000
    385       0.8039      1.00000
    386       2.7821      0.00000
    387       3.5027      0.00000
    388       4.0770      0.00000
    389       4.1394      0.00000
    390       4.5245      0.00000
    391       4.5895      0.00000
    392       4.6910      0.00000
    393       4.7693      0.00000
    394       4.9256      0.00000
    395       5.0593      0.00000
    396       5.2166      0.00000
    397       5.3201      0.00000
    398       5.3441      0.00000
    399       5.3880      0.00000
    400       5.4347      0.00000
    401       5.4939      0.00000
    402       5.5138      0.00000
    403       5.5337      0.00000
    404       5.6230      0.00000
    405       5.6440      0.00000
    406       5.7176      0.00000
    407       5.9395      0.00000
    408       6.0264      0.00000
    409       6.0842      0.00000
    410       6.1839      0.00000
    411       6.2282      0.00000
    412       6.2760      0.00000
    413       6.3118      0.00000
    414       6.3499      0.00000
    415       6.3661      0.00000
    416       6.4052      0.00000
    417       6.4651      0.00000
    418       6.5242      0.00000
    419       6.5795      0.00000
    420       6.5910      0.00000
    421       6.6538      0.00000
    422       6.7054      0.00000
    423       6.7149      0.00000
    424       6.7512      0.00000
    425       6.7558      0.00000
    426       6.7599      0.00000
    427       6.7851      0.00000
    428       6.8371      0.00000
    429       6.8524      0.00000
    430       6.8675      0.00000
    431       6.8886      0.00000
    432       6.9038      0.00000
    433       6.9153      0.00000
    434       6.9504      0.00000
    435       6.9692      0.00000
    436       6.9905      0.00000
    437       7.0109      0.00000
    438       7.0737      0.00000
    439       7.0861      0.00000
    440       7.1024      0.00000
    441       7.1193      0.00000
    442       7.1385      0.00000
    443       7.1717      0.00000
    444       7.2092      0.00000
    445       7.2396      0.00000
    446       7.2937      0.00000
    447       7.3066      0.00000
    448       7.3281      0.00000
    449       7.3839      0.00000
    450       7.4180      0.00000
    451       7.4497      0.00000
    452       7.4702      0.00000
    453       7.4924      0.00000
    454       7.5195      0.00000
    455       7.5516      0.00000
    456       7.5779      0.00000
    457       7.6067      0.00000
    458       7.6265      0.00000
    459       7.6732      0.00000
    460       7.6862      0.00000
    461       7.7041      0.00000
    462       7.7143      0.00000
    463       7.7332      0.00000
    464       7.7546      0.00000
    465       7.7714      0.00000
    466       7.8027      0.00000
    467       7.8384      0.00000
    468       7.8608      0.00000
    469       7.8951      0.00000
    470       7.9191      0.00000
    471       7.9418      0.00000
    472       7.9704      0.00000
    473       8.0467      0.00000
    474       8.0633      0.00000
    475       8.0826      0.00000
    476       8.1188      0.00000
    477       8.1340      0.00000
    478       8.1403      0.00000
    479       8.2134      0.00000
    480       8.2241      0.00000
    481       8.2452      0.00000
    482       8.2857      0.00000
    483       8.3172      0.00000
    484       8.3497      0.00000
    485       8.3712      0.00000
    486       8.4162      0.00000
    487       8.4852      0.00000
    488       8.5042      0.00000
    489       8.5184      0.00000
    490       8.5490      0.00000
    491       8.6359      0.00000
    492       8.6641      0.00000
    493       8.6886      0.00000
    494       8.7156      0.00000
    495       8.7615      0.00000
    496       8.8202      0.00000
    497       8.8529      0.00000
    498       8.8752      0.00000
    499       8.9140      0.00000
    500       8.9493      0.00000
    501       8.9813      0.00000
    502       9.0186      0.00000
    503       9.0709      0.00000
    504       9.0835      0.00000
    505       9.1024      0.00000
    506       9.1974      0.00000
    507       9.2301      0.00000
    508       9.2460      0.00000
    509       9.3031      0.00000
    510       9.3207      0.00000
    511       9.3834      0.00000
    512       9.4290      0.00000
    513       9.4975      0.00000
    514       9.5490      0.00000
    515       9.5804      0.00000
    516       9.6525      0.00000
    517       9.7446      0.00000
    518       9.7788      0.00000
    519       9.8674      0.00000
    520      10.0085      0.00000
 Fermi energy:         1.6825936226

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2659      1.00000
      2    -140.1669      1.00000
      3    -139.8052      1.00000
      4    -139.7539      1.00000
      5    -138.1496      1.00000
      6    -137.9060      1.00000
      7    -137.8776      1.00000
      8    -137.7704      1.00000
      9    -113.1185      1.00000
     10    -106.8465      1.00000
     11    -106.8171      1.00000
     12    -106.7386      1.00000
     13    -106.7110      1.00000
     14    -106.5162      1.00000
     15    -106.4872      1.00000
     16    -106.4708      1.00000
     17    -106.4640      1.00000
     18    -106.3401      1.00000
     19    -106.2381      1.00000
     20    -106.2019      1.00000
     21    -106.1793      1.00000
     22    -106.0616      1.00000
     23    -105.7221      1.00000
     24     -94.5157      1.00000
     25     -94.4940      1.00000
     26     -94.4394      1.00000
     27     -94.4194      1.00000
     28     -94.4005      1.00000
     29     -94.3365      1.00000
     30     -94.0475      1.00000
     31     -94.0351      1.00000
     32     -93.9955      1.00000
     33     -93.9852      1.00000
     34     -93.9851      1.00000
     35     -93.9329      1.00000
     36     -92.4033      1.00000
     37     -92.3592      1.00000
     38     -92.3292      1.00000
     39     -92.1550      1.00000
     40     -92.1239      1.00000
     41     -92.1122      1.00000
     42     -92.0969      1.00000
     43     -92.0831      1.00000
     44     -92.0723      1.00000
     45     -92.0290      1.00000
     46     -91.9676      1.00000
     47     -91.9621      1.00000
     48     -69.0855      1.00000
     49     -69.0133      1.00000
     50     -68.9820      1.00000
     51     -66.5866      1.00000
     52     -66.5752      1.00000
     53     -66.5650      1.00000
     54     -66.5565      1.00000
     55     -66.5448      1.00000
     56     -66.5368      1.00000
     57     -66.4804      1.00000
     58     -66.4697      1.00000
     59     -66.4523      1.00000
     60     -66.4519      1.00000
     61     -66.4446      1.00000
     62     -66.4235      1.00000
     63     -66.2723      1.00000
     64     -66.2485      1.00000
     65     -66.2379      1.00000
     66     -66.2291      1.00000
     67     -66.2278      1.00000
     68     -66.2171      1.00000
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     70     -66.2045      1.00000
     71     -66.2013      1.00000
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     83     -65.9328      1.00000
     84     -65.9137      1.00000
     85     -65.8925      1.00000
     86     -65.8757      1.00000
     87     -65.8269      1.00000
     88     -65.7929      1.00000
     89     -65.7517      1.00000
     90     -65.4890      1.00000
     91     -65.4496      1.00000
     92     -65.4105      1.00000
     93     -25.6729      1.00000
     94     -25.3502      1.00000
     95     -25.0015      1.00000
     96     -24.9785      1.00000
     97     -24.9272      1.00000
     98     -24.8558      1.00000
     99     -24.7074      1.00000
    100     -24.6369      1.00000
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    169     -13.0281      1.00000
    170     -12.5998      1.00000
    171     -12.1879      1.00000
    172     -12.1782      1.00000
    173     -12.0943      1.00000
    174     -12.0459      1.00000
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    176     -11.7792      1.00000
    177     -11.7566      1.00000
    178     -11.5200      1.00000
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    180     -10.8265      1.00000
    181     -10.8185      1.00000
    182     -10.7623      1.00000
    183     -10.7094      1.00000
    184     -10.4528      1.00000
    185     -10.2998      1.00000
    186     -10.2497      1.00000
    187     -10.1811      1.00000
    188     -10.1600      1.00000
    189     -10.1007      1.00000
    190     -10.0205      1.00000
    191      -9.9285      1.00000
    192      -9.8928      1.00000
    193      -9.8110      1.00000
    194      -9.7719      1.00000
    195      -9.6882      1.00000
    196      -9.6542      1.00000
    197      -9.5450      1.00000
    198      -9.5018      1.00000
    199      -9.4136      1.00000
    200      -9.3653      1.00000
    201      -9.3274      1.00000
    202      -9.2759      1.00000
    203      -9.1330      1.00000
    204      -9.1223      1.00000
    205      -9.0754      1.00000
    206      -9.0544      1.00000
    207      -8.9794      1.00000
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    210      -8.8778      1.00000
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    216      -8.6568      1.00000
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    219      -8.5183      1.00000
    220      -8.4835      1.00000
    221      -8.4239      1.00000
    222      -8.3991      1.00000
    223      -8.2901      1.00000
    224      -8.2196      1.00000
    225      -7.9751      1.00000
    226      -7.8039      1.00000
    227      -7.6355      1.00000
    228      -7.6031      1.00000
    229      -7.4557      1.00000
    230      -7.4288      1.00000
    231      -7.3793      1.00000
    232      -7.2637      1.00000
    233      -7.1724      1.00000
    234      -7.1269      1.00000
    235      -7.0640      1.00000
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    237      -6.9921      1.00000
    238      -6.9545      1.00000
    239      -6.8609      1.00000
    240      -6.8282      1.00000
    241      -6.7831      1.00000
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    245      -6.6115      1.00000
    246      -6.5798      1.00000
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    248      -6.5630      1.00000
    249      -6.5375      1.00000
    250      -6.5039      1.00000
    251      -6.4856      1.00000
    252      -6.4726      1.00000
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    254      -6.4407      1.00000
    255      -6.3873      1.00000
    256      -6.3789      1.00000
    257      -6.3511      1.00000
    258      -6.3122      1.00000
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    280      -5.5112      1.00000
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    284      -5.4111      1.00000
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    292      -5.2533      1.00000
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    301      -5.0922      1.00000
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    305      -5.0292      1.00000
    306      -4.9848      1.00000
    307      -4.9793      1.00000
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    309      -4.9277      1.00000
    310      -4.8978      1.00000
    311      -4.8666      1.00000
    312      -4.7414      1.00000
    313      -4.7361      1.00000
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    363      -3.4077      1.00000
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    365      -3.3704      1.00000
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    371      -2.8936      1.00000
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    378      -2.6076      1.00000
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    380      -2.3092      1.00000
    381       0.3275      1.00000
    382       0.3466      1.00000
    383       0.3584      1.00000
    384       0.3847      1.00000
    385       0.4209      1.00000
    386       1.4395      1.00000
    387       3.3566      0.00000
    388       4.0232      0.00000
    389       4.1143      0.00000
    390       4.4319      0.00000
    391       4.5131      0.00000
    392       4.6423      0.00000
    393       4.7620      0.00000
    394       4.9134      0.00000
    395       5.0127      0.00000
    396       5.1478      0.00000
    397       5.1800      0.00000
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    399       5.3693      0.00000
    400       5.4218      0.00000
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    409       6.0559      0.00000
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    419       6.5665      0.00000
    420       6.5859      0.00000
    421       6.6456      0.00000
    422       6.6707      0.00000
    423       6.6971      0.00000
    424       6.7202      0.00000
    425       6.7389      0.00000
    426       6.7515      0.00000
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    428       6.8225      0.00000
    429       6.8449      0.00000
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    431       6.8644      0.00000
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    450       7.3838      0.00000
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    454       7.5132      0.00000
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    459       7.6697      0.00000
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    520       9.8899      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
-79.929  15.854 -16.199   0.009  -0.009   0.027   0.009  -0.010
 15.854   3.755  -6.503  -0.001   0.002  -0.005  -0.001   0.003
-16.199  -6.503  15.853   0.015  -0.036   0.029   0.008  -0.020
  0.009  -0.001   0.015 -72.578   0.002  -0.001 -63.298  -0.004
 -0.009   0.002  -0.036   0.002 -72.571   0.008  -0.004 -63.281
  0.027  -0.005   0.029  -0.001   0.008 -72.572   0.003  -0.003
  0.009  -0.001   0.008 -63.298  -0.004   0.003 -55.253  -0.007
 -0.010   0.003  -0.020  -0.004 -63.281  -0.003  -0.007 -55.230
  0.025  -0.005   0.017   0.003  -0.003 -63.287   0.005  -0.009
  0.009  -0.000  -0.017   8.993   0.050  -0.035   5.378   0.055
 -0.019  -0.003   0.046   0.050   8.891   0.098   0.055   5.264
  0.026   0.001  -0.031  -0.035   0.098   8.938  -0.040   0.108
  0.003   0.019  -0.020   0.008  -0.007   0.006   0.005  -0.006
 -0.002  -0.026   0.030   0.012   0.007  -0.007   0.013   0.006
  0.006   0.023  -0.027   0.004   0.011   0.003   0.004   0.013
  0.001  -0.051   0.059  -0.007   0.022   0.001  -0.006   0.018
  0.005   0.015  -0.018   0.006  -0.006   0.009   0.007  -0.005
  0.028  -0.009  -0.047  -0.009   0.004  -0.003  -0.009   0.003
 -0.039   0.013   0.059  -0.004  -0.006   0.004  -0.002  -0.005
  0.030  -0.011  -0.052  -0.002  -0.003   0.001  -0.001  -0.001
 -0.079   0.026   0.117   0.004  -0.018   0.003   0.003  -0.015
  0.019  -0.007  -0.034  -0.001   0.003  -0.011   0.000   0.002
 -0.055  -0.026   0.013   0.025  -0.005   0.011   0.024  -0.004
  0.076   0.034  -0.017  -0.028   0.017  -0.005  -0.028   0.016
 -0.064  -0.030   0.016  -0.004  -0.033  -0.009  -0.004  -0.033
  0.150   0.066  -0.033  -0.005   0.036  -0.034  -0.004   0.033
 -0.042  -0.020   0.010  -0.012  -0.003   0.027  -0.012  -0.002
  0.003   0.001  -0.003   0.009  -0.007   0.013   0.007  -0.005
 -0.002  -0.002  -0.002  -0.023   0.024  -0.021  -0.016   0.017
  0.001   0.001   0.002   0.015  -0.024   0.007   0.011  -0.017
  0.001   0.000  -0.001   0.007   0.010   0.014   0.005   0.007
  0.003   0.003   0.004   0.007  -0.044   0.024   0.005  -0.031
 -0.002  -0.002  -0.001   0.005   0.018  -0.027   0.004   0.013
  0.000   0.000   0.001  -0.008  -0.002   0.009  -0.006  -0.001
 -0.006  -0.002  -0.003  -0.013   0.020  -0.019  -0.016   0.019
  0.005  -0.002   0.004   0.026  -0.054   0.042   0.035  -0.055
 -0.003   0.002  -0.003  -0.022   0.044  -0.025  -0.027   0.049
 -0.001   0.000  -0.002  -0.005  -0.004  -0.010  -0.009  -0.010
 -0.006   0.003  -0.006  -0.025   0.079  -0.056  -0.023   0.088
  0.005  -0.001   0.004   0.007  -0.043   0.039   0.001  -0.044
 -0.000   0.001  -0.000   0.004   0.005  -0.012   0.009   0.005
 pseudopotential strength for first ion, spin component:           2
-79.960  15.890 -16.199   0.003   0.010   0.014   0.002   0.009
 15.890   3.733  -6.566   0.002  -0.009   0.003   0.003  -0.009
-16.199  -6.566  15.478  -0.003   0.011  -0.004  -0.000   0.004
  0.003   0.002  -0.003 -72.682  -0.013  -0.002 -63.378  -0.012
  0.010  -0.009   0.011  -0.013 -72.658  -0.008  -0.012 -63.356
  0.014   0.003  -0.004  -0.002  -0.008 -72.660  -0.001  -0.008
  0.002   0.003  -0.000 -63.378  -0.012  -0.001 -55.318  -0.011
  0.009  -0.009   0.004  -0.012 -63.356  -0.008  -0.011 -55.298
  0.012   0.004  -0.001  -0.001  -0.008 -63.358   0.000  -0.007
 -0.012  -0.007   0.022   8.917  -0.002  -0.007   5.298   0.002
  0.038   0.015  -0.045  -0.002   8.921   0.002   0.002   5.294
 -0.014  -0.012   0.031  -0.007   0.002   8.923  -0.009   0.010
  0.000   0.004   0.010   0.007   0.000   0.000   0.006  -0.001
 -0.016  -0.000  -0.020   0.017  -0.002   0.000   0.014   0.000
  0.010   0.001   0.017  -0.000   0.017  -0.005   0.000   0.014
 -0.012  -0.003  -0.037   0.000   0.005   0.016  -0.001   0.007
  0.013  -0.001   0.013   0.002  -0.000   0.006   0.002  -0.001
  0.014   0.001  -0.033  -0.002  -0.007   0.007  -0.000  -0.005
 -0.001  -0.005   0.043  -0.017   0.010  -0.007  -0.017   0.009
  0.004   0.004  -0.034   0.003  -0.021   0.009   0.001  -0.021
 -0.018  -0.008   0.080  -0.007   0.014  -0.028  -0.005   0.011
 -0.003   0.004  -0.024   0.002  -0.005  -0.000  -0.000  -0.004
 -0.021  -0.014   0.005  -0.008   0.011  -0.016  -0.008   0.011
  0.011   0.018  -0.009   0.022  -0.019   0.011   0.020  -0.019
 -0.012  -0.015   0.006  -0.003   0.029  -0.008  -0.003   0.028
  0.034   0.034  -0.014   0.011  -0.031   0.039   0.011  -0.032
 -0.003  -0.010   0.006  -0.002   0.009  -0.010  -0.002   0.009
  0.004   0.001  -0.011   0.003   0.002   0.003   0.002   0.001
 -0.006  -0.000   0.017  -0.005  -0.001  -0.001  -0.003  -0.002
  0.004   0.000  -0.011   0.003  -0.002  -0.003   0.002  -0.000
  0.001   0.000  -0.003   0.004   0.004   0.005   0.002   0.003
  0.007   0.000  -0.022  -0.003  -0.002  -0.001  -0.002   0.001
 -0.005  -0.000   0.014   0.005  -0.001  -0.004   0.003  -0.001
  0.000   0.000  -0.001  -0.004   0.000   0.003  -0.002   0.000
 -0.006  -0.006  -0.000  -0.008  -0.011  -0.000  -0.008  -0.009
  0.005   0.007   0.002   0.009   0.021  -0.006   0.011   0.016
 -0.003  -0.005  -0.001  -0.008  -0.004   0.017  -0.009  -0.001
 -0.001  -0.002   0.000  -0.011  -0.016  -0.014  -0.011  -0.015
 -0.006  -0.009  -0.002   0.017  -0.015   0.019   0.015  -0.008
  0.005   0.006   0.001  -0.021   0.012   0.002  -0.019   0.009
 -0.000  -0.001   0.000   0.009  -0.003  -0.008   0.009  -0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.000  -0.000   0.001  -0.000   0.000  -0.001  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001
  0.005   1.100  -0.001   0.039  -0.084   0.029  -0.042   0.090  -0.031   0.002  -0.004   0.002  -0.098   0.130  -0.113   0.247
  0.005  -0.001   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  -0.000
  0.000   0.039  -0.001   2.114  -0.205   0.166  -0.139   0.219  -0.177   0.005  -0.005   0.004   0.008   0.002   0.014  -0.038
 -0.000  -0.084   0.002  -0.205   2.528  -0.382   0.219  -0.580   0.408  -0.005   0.016  -0.010  -0.027   0.044  -0.013   0.080
  0.001   0.029  -0.002   0.166  -0.382   2.339  -0.177   0.408  -0.379   0.004  -0.010   0.011   0.050  -0.036   0.028  -0.064
 -0.000  -0.042   0.001  -0.139   0.219  -0.177   0.170  -0.234   0.189  -0.004   0.006  -0.005  -0.009  -0.003  -0.015   0.041
  0.000   0.090  -0.002   0.219  -0.580   0.408  -0.234   0.640  -0.435   0.006  -0.017   0.011   0.029  -0.048   0.014  -0.087
 -0.001  -0.031   0.002  -0.177   0.408  -0.379   0.189  -0.435   0.426  -0.005   0.011  -0.011  -0.054   0.039  -0.031   0.069
 -0.000   0.002  -0.000   0.005  -0.005   0.004  -0.004   0.006  -0.005   0.000  -0.000   0.000  -0.000   0.001   0.001  -0.001
  0.000  -0.004   0.000  -0.005   0.016  -0.010   0.006  -0.017   0.011  -0.000   0.000  -0.000  -0.001   0.001   0.000   0.003
 -0.000   0.002  -0.000   0.004  -0.010   0.011  -0.005   0.011  -0.011   0.000  -0.000   0.000   0.001  -0.001   0.001  -0.002
 -0.000  -0.098   0.000   0.008  -0.027   0.050  -0.009   0.029  -0.054  -0.000  -0.001   0.001   1.994   0.012  -0.013   0.025
  0.000   0.130  -0.000   0.002   0.044  -0.036  -0.003  -0.048   0.039   0.001   0.001  -0.001   0.012   1.983   0.017  -0.040
 -0.000  -0.113   0.000   0.014  -0.013   0.028  -0.015   0.014  -0.031   0.001   0.000   0.001  -0.013   0.017   1.991   0.033
  0.001   0.247  -0.000  -0.038   0.080  -0.064   0.041  -0.087   0.069  -0.001   0.003  -0.002   0.025  -0.040   0.033   1.930
 -0.000  -0.076   0.000   0.036  -0.027   0.012  -0.039   0.030  -0.013   0.002  -0.001   0.000  -0.006   0.011  -0.012   0.023
 -0.000   0.010   0.000  -0.011   0.015  -0.016   0.012  -0.016   0.017  -0.000   0.000  -0.000  -0.010   0.001   0.002  -0.000
  0.000  -0.011  -0.000   0.014  -0.023   0.017  -0.016   0.025  -0.018   0.000  -0.001   0.000   0.001  -0.010  -0.001   0.002
 -0.000   0.008   0.000  -0.005   0.024  -0.011   0.006  -0.027   0.011  -0.000   0.001  -0.000   0.002  -0.001  -0.013  -0.002
  0.001  -0.021  -0.000   0.017  -0.045   0.039  -0.019   0.049  -0.043   0.000  -0.001   0.001  -0.000   0.002  -0.002  -0.008
 -0.000   0.005   0.000  -0.004   0.012  -0.014   0.004  -0.013   0.015  -0.000   0.000  -0.000  -0.000  -0.001   0.002  -0.001
 -0.000   0.001   0.000  -0.002   0.002  -0.002   0.002  -0.002   0.002  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.001  -0.000   0.002  -0.003   0.002  -0.002   0.003  -0.003   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.001   0.000  -0.001   0.004  -0.001   0.001  -0.004   0.002  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.003  -0.000   0.002  -0.007   0.006  -0.003   0.007  -0.006   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.001   0.000  -0.000   0.002  -0.002   0.001  -0.002   0.002  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.001   0.000   0.000  -0.005   0.006  -0.009   0.004  -0.006   0.007  -0.000   0.000  -0.000   0.003   0.001   0.002   0.000
  0.001  -0.003  -0.000   0.013  -0.017   0.016  -0.009   0.015  -0.013   0.000  -0.000   0.000  -0.005   0.002  -0.001   0.001
 -0.001   0.002   0.000  -0.007   0.014  -0.006   0.005  -0.011   0.007  -0.000   0.000  -0.000  -0.002  -0.006   0.001  -0.000
 -0.000   0.000   0.000  -0.004  -0.002  -0.008   0.003  -0.001   0.006  -0.000   0.000  -0.000  -0.002  -0.001  -0.004  -0.002
 -0.001   0.004   0.000  -0.007   0.027  -0.017   0.007  -0.022   0.015  -0.000   0.001  -0.000   0.001  -0.000   0.002  -0.006
  0.001  -0.002  -0.000   0.001  -0.013   0.015  -0.003   0.011  -0.011   0.000  -0.000   0.000  -0.000  -0.001  -0.001   0.002
 -0.000   0.000   0.000   0.003   0.001  -0.003  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.002  -0.001   0.000   0.001
 -0.000   0.000   0.000  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.002  -0.002   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   0.002  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.003  -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  -0.000  -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   0.001  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001
 -0.000  -0.611   0.001  -0.153   0.363  -0.255   0.167  -0.396   0.278  -0.005   0.011  -0.008  -0.069   0.107  -0.098   0.208
  0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.001  -0.001   0.001  -0.002
 -0.000  -0.153   0.000  -0.042   0.077  -0.058   0.043  -0.087   0.065  -0.001   0.002  -0.002  -0.045   0.070  -0.002   0.031
  0.001   0.363  -0.001   0.077  -0.190   0.130  -0.087   0.211  -0.147   0.002  -0.006   0.004   0.022  -0.057   0.088  -0.105
 -0.001  -0.255   0.000  -0.058   0.130  -0.105   0.065  -0.147   0.116  -0.002   0.004  -0.003  -0.042   0.028  -0.005   0.111
  0.000   0.167  -0.000   0.043  -0.087   0.065  -0.044   0.098  -0.073   0.001  -0.003   0.002   0.049  -0.076   0.002  -0.034
 -0.001  -0.396   0.001  -0.087   0.211  -0.147   0.098  -0.234   0.167  -0.003   0.007  -0.005  -0.024   0.062  -0.096   0.114
  0.001   0.278  -0.001   0.065  -0.147   0.116  -0.073   0.167  -0.127   0.002  -0.005   0.004   0.046  -0.031   0.006  -0.121
 -0.000  -0.005   0.000  -0.001   0.002  -0.002   0.001  -0.003   0.002  -0.000   0.000  -0.000  -0.002   0.003  -0.000   0.001
  0.000   0.011  -0.000   0.002  -0.006   0.004  -0.003   0.007  -0.005   0.000  -0.000   0.000   0.001  -0.002   0.003  -0.004
 -0.000  -0.008   0.000  -0.002   0.004  -0.003   0.002  -0.005   0.004  -0.000   0.000  -0.000  -0.002   0.001  -0.000   0.004
 -0.000  -0.069   0.001  -0.045   0.022  -0.042   0.049  -0.024   0.046  -0.002   0.001  -0.002  -0.002   0.010  -0.011   0.020
  0.000   0.107  -0.001   0.070  -0.057   0.028  -0.076   0.062  -0.031   0.003  -0.002   0.001   0.010  -0.011   0.016  -0.032
 -0.000  -0.098   0.001  -0.002   0.088  -0.005   0.002  -0.096   0.006  -0.000   0.003  -0.000  -0.011   0.016  -0.009   0.030
  0.001   0.208  -0.002   0.031  -0.105   0.111  -0.034   0.114  -0.121   0.001  -0.004   0.004   0.020  -0.032   0.030  -0.056
 -0.000  -0.064   0.000   0.009   0.023  -0.053  -0.010  -0.025   0.057   0.000   0.001  -0.002  -0.006   0.011  -0.009   0.018
 -0.000   0.005  -0.000   0.001  -0.002   0.002  -0.001   0.002  -0.002   0.000  -0.000   0.000  -0.004   0.002   0.003  -0.001
  0.000  -0.007   0.000  -0.002   0.004  -0.003   0.002  -0.004   0.003  -0.000   0.000  -0.000   0.002  -0.005  -0.001   0.004
 -0.000   0.007  -0.000   0.001  -0.004   0.002  -0.001   0.004  -0.002   0.000  -0.000   0.000   0.003  -0.001  -0.007  -0.003
  0.001  -0.014   0.000  -0.003   0.008  -0.006   0.003  -0.008   0.006  -0.000   0.000  -0.000  -0.001   0.004  -0.003   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   0.001  -0.003   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  -0.001  -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  -0.001  -0.000  -0.000   0.000
  0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001
 -0.001  -0.002   0.000  -0.000   0.001  -0.000   0.000  -0.001   0.001  -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   0.003  -0.000  -0.001  -0.002  -0.000  -0.001   0.002  -0.001   0.000  -0.000   0.000   0.004  -0.001   0.000  -0.001
 -0.001  -0.004   0.000   0.002   0.002  -0.000   0.001  -0.003   0.002  -0.000   0.000  -0.000  -0.005   0.004  -0.001   0.004
  0.001   0.003  -0.000  -0.002   0.001   0.002  -0.001   0.002  -0.001   0.000  -0.000   0.000  -0.000  -0.006   0.003  -0.001
  0.000   0.002  -0.000  -0.001  -0.003  -0.002  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.001  -0.002  -0.006  -0.003
  0.001   0.005  -0.000   0.002   0.001   0.001  -0.002   0.004  -0.003   0.000  -0.000   0.000   0.000  -0.001   0.005  -0.008
 -0.001  -0.003   0.000  -0.003   0.001   0.002   0.001  -0.002   0.002  -0.000   0.000  -0.000  -0.001  -0.001  -0.001   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  -0.002   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.001  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000
  0.000   0.000   0.000   0.000   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   0.001   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  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0049: real time      0.0049
    FORNL :  cpu time      0.2598: real time      0.2607
    STRESS:  cpu time      3.0352: real time      3.0439
    FORCOR:  cpu time      0.4291: real time      0.4303
    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   962.05899   962.05899   962.05899
  Ewald   -1131.72930   465.12896 -2835.33347  1934.81767  -567.19604  1169.50323
  Hartree 22066.27238 23497.08190 20378.68692  1768.53346  -501.51212  1164.10221
  E(xc)   -4580.99304 -4581.19883 -4580.18775     0.33824    -0.16823     0.25355
  Local  -36289.43298-39320.63152-32897.77348 -3702.01583  1068.97999 -2339.06658
  n-local   424.49969   430.01809   416.12487    -3.17622    10.30521     3.43732
  augment  3760.75038  3761.48769  3761.95431     0.21118     0.37440     2.19216
  Kinetic 14788.56163 14786.05511 14794.44148     1.26466   -10.76585    -0.44453
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01224     0.00038    -0.02813    -0.02683     0.01737    -0.02265
  in kB      -0.00824     0.00026    -0.01894    -0.01807     0.01169    -0.01525
  external pressure =       -0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2379.31
      direct lattice vectors                 reciprocal lattice vectors
    13.711655145  0.055843108  0.034058950     0.072760869  0.041946394 -0.000421601
    -6.812648706 11.817729127  0.040036241    -0.000342718  0.084422568 -0.000445912
     0.040182340  0.077540436 14.649504778    -0.000168227 -0.000328244  0.068263892

  length of vectors
    13.711811160 13.640839674 14.649765096     0.083987033  0.084424441  0.068264888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.426E+03 0.151E+03 -.147E+04   -.428E+03 -.153E+03 0.148E+04   0.257E+01 0.216E+01 -.595E+01
   -.189E+03 0.154E+03 -.229E+03   0.192E+03 -.148E+03 0.230E+03   -.329E+01 -.603E+01 -.136E+01
   -.306E+03 0.318E+03 -.256E+02   0.311E+03 -.312E+03 0.270E+02   -.431E+01 -.660E+01 -.136E+01
   0.263E+03 -.123E+03 0.136E+03   -.268E+03 0.115E+03 -.138E+03   0.499E+01 0.772E+01 0.180E+01
   0.234E+03 -.174E+03 0.253E+03   -.238E+03 0.168E+03 -.254E+03   0.380E+01 0.571E+01 0.104E+01
   0.194E+03 -.217E+03 0.223E+03   -.196E+03 0.209E+03 -.221E+03   0.213E+01 0.750E+01 -.235E+01
   0.331E+03 -.955E+02 0.289E+03   -.334E+03 0.899E+02 -.287E+03   0.314E+01 0.567E+01 -.246E+01
   -.263E+03 0.792E+02 -.282E+03   0.266E+03 -.735E+02 0.279E+03   -.299E+01 -.566E+01 0.232E+01
   -.499E+03 0.190E+03 -.179E+02   0.505E+03 -.185E+03 0.161E+02   -.551E+01 -.542E+01 0.180E+01
   -.182E+03 -.131E+03 0.904E+02   0.181E+03 0.129E+03 -.895E+02   0.404E+00 0.177E+01 -.887E+00
   0.254E+03 -.437E+02 0.103E+03   -.254E+03 0.431E+02 -.103E+03   -.874E-01 0.532E+00 -.338E+00
   -.480E+02 0.179E+03 0.114E+03   0.442E+02 -.182E+03 -.117E+03   0.387E+01 0.307E+01 0.331E+01
   -.283E+03 0.338E+02 -.133E+03   0.283E+03 -.330E+02 0.132E+03   0.434E+00 -.832E+00 0.800E+00
   0.607E+02 -.196E+03 -.127E+03   -.567E+02 0.200E+03 0.131E+03   -.399E+01 -.318E+01 -.374E+01
   0.186E+03 0.139E+03 -.107E+03   -.185E+03 -.138E+03 0.106E+03   -.649E+00 -.130E+01 0.119E+01
   -.161E+03 0.264E+03 0.178E+03   0.156E+03 -.261E+03 -.181E+03   0.536E+01 -.299E+01 0.259E+01
   -.171E+03 -.203E+03 0.239E+03   0.175E+03 0.199E+03 -.231E+03   -.368E+01 0.343E+01 -.802E+01
   -.274E+03 -.131E+03 0.325E+03   0.276E+03 0.132E+03 -.319E+03   -.148E+01 -.673E+00 -.655E+01
   0.311E+02 0.355E+03 0.273E+03   -.330E+02 -.347E+03 -.275E+03   0.192E+01 -.815E+01 0.146E+01
   -.186E+02 -.300E+03 -.266E+03   0.200E+02 0.292E+03 0.267E+03   -.148E+01 0.821E+01 -.143E+01
   0.200E+03 0.120E+03 -.309E+03   -.203E+03 -.119E+03 0.302E+03   0.257E+01 -.842E+00 0.720E+01
   -.151E+02 -.498E+03 0.107E+02   0.201E+02 0.499E+03 -.696E+01   -.500E+01 -.846E+00 -.373E+01
   0.343E+03 0.180E+03 -.171E+03   -.347E+03 -.177E+03 0.163E+03   0.431E+01 -.326E+01 0.830E+01
   -.222E+02 -.102E+03 -.756E+02   0.226E+02 0.102E+03 0.759E+02   -.423E+00 -.380E+00 -.273E+00
   -.125E+02 -.117E+03 -.135E+03   0.128E+02 0.115E+03 0.140E+03   -.351E+00 0.158E+01 -.465E+01
   0.121E+03 0.333E+02 -.122E+03   -.124E+03 -.338E+02 0.119E+03   0.352E+01 0.440E+00 0.248E+01
   0.170E+03 0.715E+02 -.344E+02   -.172E+03 -.698E+02 0.305E+02   0.270E+01 -.179E+01 0.407E+01
   0.111E+03 -.952E+01 -.536E+02   -.110E+03 0.114E+02 0.508E+02   -.177E+01 -.193E+01 0.293E+01
   0.414E+02 -.195E+03 -.477E+02   -.408E+02 0.194E+03 0.517E+02   -.653E+00 0.834E+00 -.419E+01
   -.936E+02 0.698E+02 -.736E+02   0.931E+02 -.694E+02 0.733E+02   0.501E+00 -.416E+00 0.303E+00
   0.261E+02 0.135E+03 0.102E+03   -.271E+02 -.134E+03 -.106E+03   0.104E+01 -.861E+00 0.431E+01
   -.139E+03 0.851E+00 0.677E+02   0.141E+03 -.270E+01 -.637E+02   -.243E+01 0.194E+01 -.423E+01
   0.994E+01 0.140E+03 0.140E+03   -.104E+02 -.139E+03 -.145E+03   0.439E+00 -.132E+01 0.449E+01
   0.130E+02 0.938E+02 0.611E+02   -.132E+02 -.943E+02 -.616E+02   0.194E+00 0.560E+00 0.515E+00
   -.146E+03 -.517E+02 0.129E+03   0.149E+03 0.517E+02 -.127E+03   -.360E+01 -.555E-01 -.184E+01
   0.901E+02 -.617E+02 0.630E+02   -.895E+02 0.613E+02 -.629E+02   -.598E+00 0.398E+00 -.125E+00
   -.105E+03 0.542E+01 0.485E+02   0.104E+03 -.727E+01 -.457E+02   0.182E+01 0.194E+01 -.290E+01
   -.165E+03 0.177E+02 -.221E+03   0.168E+03 -.423E+02 0.236E+03   -.270E+01 0.247E+02 -.155E+02
   -.140E+03 0.488E+01 -.305E+03   0.141E+03 -.336E+02 0.321E+03   -.112E+01 0.288E+02 -.156E+02
   0.171E+03 -.140E+03 -.344E+03   -.163E+03 0.152E+03 0.369E+03   -.770E+01 -.124E+02 -.254E+02
   -.290E+03 -.418E+02 0.236E+03   0.312E+03 0.434E+02 -.243E+03   -.215E+02 -.163E+01 0.659E+01
   0.172E+03 -.171E+02 0.249E+03   -.177E+03 0.451E+02 -.262E+03   0.509E+01 -.281E+02 0.124E+02
   0.185E+03 -.203E+02 -.177E+03   -.175E+03 0.346E+02 0.197E+03   -.999E+01 -.144E+02 -.202E+02
   -.800E+02 -.132E+03 0.119E+03   0.107E+03 0.122E+03 -.120E+03   -.274E+02 0.100E+02 0.130E+01
   0.488E+02 -.204E+03 -.259E+03   -.282E+02 0.220E+03 0.281E+03   -.207E+02 -.152E+02 -.222E+02
   0.158E+03 -.204E+02 0.204E+03   -.161E+03 0.451E+02 -.219E+03   0.314E+01 -.247E+02 0.148E+02
   0.116E+03 0.147E+02 0.308E+03   -.116E+03 0.132E+02 -.323E+03   0.348E+00 -.280E+02 0.151E+02
   -.237E+02 -.432E+02 -.147E+03   0.287E+02 0.149E+02 0.159E+03   -.503E+01 0.284E+02 -.115E+02
   -.193E+03 0.235E+02 0.202E+03   0.212E+03 -.208E+02 -.203E+03   -.194E+02 -.271E+01 0.123E+01
   0.215E+03 -.124E+02 -.182E+03   -.234E+03 0.978E+01 0.183E+03   0.196E+02 0.263E+01 -.832E+00
   -.156E+03 0.168E+03 0.261E+03   0.145E+03 -.182E+03 -.282E+03   0.105E+02 0.140E+02 0.212E+02
   0.442E+02 -.813E+02 -.119E+02   -.601E+02 0.822E+02 0.151E+02   0.160E+02 -.949E+00 -.317E+01
   -.511E+02 0.199E+03 0.249E+03   0.302E+02 -.215E+03 -.270E+03   0.210E+02 0.159E+02 0.213E+02
   0.776E+02 0.130E+03 -.128E+03   -.104E+03 -.120E+03 0.130E+03   0.269E+02 -.103E+02 -.157E+01
   -.173E+03 0.119E+03 0.349E+03   0.165E+03 -.130E+03 -.374E+03   0.801E+01 0.110E+02 0.252E+02
   -.214E+03 -.278E+03 0.814E+02   0.209E+03 0.308E+03 -.729E+02   0.562E+01 -.301E+02 -.852E+01
   -.160E+03 -.296E+03 0.254E+02   0.152E+03 0.329E+03 -.199E+02   0.790E+01 -.328E+02 -.550E+01
   0.374E+03 -.611E+02 -.489E+02   -.401E+03 0.472E+02 0.630E+02   0.275E+02 0.139E+02 -.141E+02
   -.315E+03 0.296E+03 -.114E+03   0.328E+03 -.306E+03 0.125E+03   -.127E+02 0.108E+02 -.117E+02
   -.770E+02 -.348E+03 0.148E+03   0.619E+02 0.378E+03 -.148E+03   0.151E+02 -.299E+02 -.406E+00
   0.416E+03 -.172E+03 0.888E+01   -.443E+03 0.172E+03 0.735E+01   0.275E+02 -.321E+00 -.163E+02
   -.176E+03 0.220E+03 -.184E+03   0.185E+03 -.230E+03 0.195E+03   -.855E+01 0.979E+01 -.116E+02
   0.411E+03 -.197E+03 0.719E+02   -.443E+03 0.194E+03 -.625E+02   0.316E+02 0.329E+01 -.947E+01
   -.621E+02 0.289E+03 0.449E+02   0.833E+02 -.295E+03 -.299E+02   -.213E+02 0.546E+01 -.151E+02
   0.156E+03 -.357E+03 0.186E+03   -.166E+03 0.368E+03 -.198E+03   0.101E+02 -.111E+02 0.120E+02
   -.381E+03 0.202E+03 -.643E+02   0.411E+03 -.199E+03 0.530E+02   -.307E+02 -.258E+01 0.113E+02
   0.201E+03 -.236E+03 0.170E+03   -.210E+03 0.246E+03 -.182E+03   0.890E+01 -.101E+02 0.116E+02
   0.562E+02 -.264E+03 -.546E+02   -.771E+02 0.268E+03 0.395E+02   0.210E+02 -.494E+01 0.152E+02
   -.407E+03 0.296E+02 0.996E+01   0.434E+03 -.132E+02 -.206E+02   -.276E+02 -.165E+02 0.107E+02
   -.410E+03 0.248E+03 0.538E+01   0.438E+03 -.248E+03 -.200E+02   -.282E+02 -.268E+00 0.146E+02
   0.166E+03 0.312E+03 -.111E+03   -.152E+03 -.342E+03 0.111E+03   -.144E+02 0.298E+02 0.474E+00
   0.170E+03 0.270E+03 -.123E+03   -.162E+03 -.300E+03 0.117E+03   -.790E+01 0.307E+02 0.619E+01
   0.171E+03 0.321E+03 -.295E+02   -.164E+03 -.354E+03 0.233E+02   -.728E+01 0.332E+02 0.620E+01
   0.621E+02 -.135E+03 -.323E+03   -.402E+02 0.140E+03 0.347E+03   -.220E+02 -.541E+01 -.240E+02
   0.477E+02 -.218E+03 -.365E+03   -.241E+02 0.230E+03 0.386E+03   -.236E+02 -.121E+02 -.204E+02
   0.686E+02 0.956E+02 -.344E+03   -.799E+02 -.745E+02 0.361E+03   0.113E+02 -.212E+02 -.177E+02
   -.601E+02 0.263E+03 0.340E+03   0.365E+02 -.278E+03 -.364E+03   0.236E+02 0.148E+02 0.238E+02
   -.103E+03 -.103E+03 0.263E+03   0.117E+03 0.806E+02 -.277E+03   -.139E+02 0.227E+02 0.136E+02
   0.188E+03 0.158E+03 -.208E+03   -.202E+03 -.135E+03 0.221E+03   0.138E+02 -.228E+02 -.130E+02
   -.631E+02 0.126E+03 0.307E+03   0.419E+02 -.132E+03 -.332E+03   0.213E+02 0.620E+01 0.247E+02
   0.135E+03 0.123E+03 -.208E+03   -.154E+03 -.108E+03 0.220E+03   0.196E+02 -.151E+02 -.115E+02
   -.127E+03 -.120E+03 0.197E+03   0.147E+03 0.104E+03 -.208E+03   -.197E+02 0.152E+02 0.110E+02
   -.980E+02 -.105E+03 0.382E+03   0.109E+03 0.840E+02 -.404E+03   -.109E+02 0.206E+02 0.224E+02
   0.885E+02 -.411E+03 -.248E+03   -.660E+02 0.427E+03 0.271E+03   -.226E+02 -.159E+02 -.237E+02
   -.444E+02 0.247E+03 0.362E+03   0.206E+02 -.259E+03 -.382E+03   0.239E+02 0.114E+02 0.200E+02
   0.222E+03 -.956E+02 0.398E+03   -.234E+03 0.932E+02 -.420E+03   0.121E+02 0.232E+01 0.221E+02
   -.186E+03 0.687E+02 -.399E+03   0.196E+03 -.666E+02 0.418E+03   -.102E+02 -.202E+01 -.195E+02
   0.211E+03 -.730E+02 0.395E+03   -.220E+03 0.703E+02 -.414E+03   0.977E+01 0.274E+01 0.188E+02
   0.173E+03 -.106E+02 0.273E+03   -.169E+03 0.310E+02 -.296E+03   -.388E+01 -.204E+02 0.222E+02
   -.183E+03 0.154E+02 -.288E+03   0.179E+03 -.353E+02 0.310E+03   0.427E+01 0.200E+02 -.222E+02
   -.346E+03 0.205E+03 -.282E+03   0.359E+03 -.204E+03 0.302E+03   -.130E+02 -.664E+00 -.202E+02
   0.124E+03 -.243E+03 -.910E+02   -.129E+03 0.256E+03 0.705E+02   0.463E+01 -.135E+02 0.206E+02
   0.144E+03 -.270E+03 -.225E+03   -.150E+03 0.286E+03 0.217E+03   0.617E+01 -.162E+02 0.725E+01
   0.983E+02 0.278E+03 -.869E+02   -.989E+02 -.295E+03 0.614E+02   0.608E+00 0.171E+02 0.256E+02
   -.472E+03 0.252E+02 0.578E+02   0.495E+03 -.307E+02 -.649E+02   -.238E+02 0.550E+01 0.717E+01
   0.197E+03 0.374E+03 0.277E+02   -.203E+03 -.401E+03 -.510E+02   0.583E+01 0.264E+02 0.234E+02
   0.106E+03 0.275E+03 -.284E+02   -.106E+03 -.298E+03 0.526E+01   -.246E+00 0.228E+02 0.232E+02
   -.374E+03 0.677E+02 -.916E+02   0.399E+03 -.749E+02 0.731E+02   -.252E+02 0.726E+01 0.186E+02
   -.429E+03 -.113E+02 0.183E+03   0.444E+03 0.129E+02 -.191E+03   -.145E+02 -.164E+01 0.842E+01
   0.119E+03 -.352E+03 -.140E+03   -.118E+03 0.371E+03 0.131E+03   -.350E+00 -.188E+02 0.843E+01
   0.405E+03 -.882E+02 -.127E+03   -.424E+03 0.926E+02 0.134E+03   0.185E+02 -.438E+01 -.754E+01
   -.768E+02 0.310E+03 0.175E+03   0.767E+02 -.328E+03 -.167E+03   0.401E-01 0.176E+02 -.815E+01
   0.531E+03 -.477E+02 -.460E+02   -.555E+03 0.529E+02 0.536E+02   0.235E+02 -.524E+01 -.758E+01
   0.370E+03 -.566E+02 0.783E+02   -.395E+03 0.635E+02 -.601E+02   0.250E+02 -.694E+01 -.182E+02
   -.129E+03 0.237E+03 0.775E+02   0.132E+03 -.250E+03 -.573E+02   -.306E+01 0.134E+02 -.202E+02
   -.159E+03 0.332E+03 0.248E+03   0.166E+03 -.349E+03 -.241E+03   -.736E+01 0.172E+02 -.763E+01
   -.183E+03 -.307E+03 -.116E+02   0.188E+03 0.333E+03 0.354E+02   -.514E+01 -.261E+02 -.239E+02
   -.102E+03 -.289E+03 0.157E+02   0.102E+03 0.313E+03 0.690E+01   -.504E+00 -.239E+02 -.227E+02
   -.160E+03 -.272E+03 0.137E+03   0.162E+03 0.282E+03 -.112E+03   -.196E+01 -.105E+02 -.256E+02
 -----------------------------------------------------------------------------------------------
   0.302E+01 0.294E+01 -.740E+00   -.284E-13 0.125E-11 -.227E-12   -.309E+01 -.301E+01 0.528E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.44141      4.37902      8.39390         0.010014     -0.011845      0.047153
      1.55419      5.24474     11.35154        -0.010296     -0.004088      0.007347
      8.43420      1.27286      6.43171         0.019451      0.013466      0.000258
     -1.50071     10.68255      8.27087        -0.001833      0.002028      0.000708
      5.37451      6.71138      3.32363        -0.011732      0.006640     -0.001300
     -2.99889      8.01144      8.15965         0.002550      0.002446     -0.002145
      3.75394      4.06661      3.39540        -0.000844      0.005906     -0.003645
      3.17401      7.87825     11.30119        -0.000942      0.003000     -0.002048
      9.89488      3.97969      6.58564        -0.008316     -0.011787     -0.008352
     -3.64748     11.87033     13.16176        -0.006301      0.004321     -0.000470
     -1.50836      2.76480     13.07067         0.000323     -0.001449     -0.001534
      5.37677      9.18246     13.19412        -0.002819     -0.000468      0.001417
      8.44291      9.18950      1.65504        -0.001580     -0.002276     -0.002393
      1.56822      2.76694      1.48082         0.012132      0.002117     -0.000411
     10.58177      0.07535      1.54819         0.004324     -0.002471     -0.003287
     -1.49810      5.28730      8.21106         0.000041      0.005105      0.010179
      3.13226      7.86084      8.26267        -0.001114     -0.000467      0.001475
      9.94882      3.93111      3.37818        -0.002271      0.008831      0.001094
      5.28547      1.31366      3.43626        -0.009733     -0.007285     -0.000401
      1.65134     10.63444     11.27519         0.001376     -0.000672     -0.002224
     -3.03288      8.04046     11.30657        -0.002959     -0.001761     -0.005949
      8.40101      6.69928      6.51888         0.003204      0.016354     -0.013486
      3.79505      4.09755      6.43811        -0.005509      0.002924      0.004960
     -1.50085      2.68542      1.62014         0.001399     -0.003744     -0.001538
     -1.43013     10.73610     11.39976        -0.004770      0.000955     -0.005208
     -1.46765      5.30226     11.41128        -0.002598      0.000924     -0.004234
      5.36164      1.30160      6.50284         0.009351      0.000622      0.017749
      5.38668      9.16223      1.67212        -0.003507      0.003356      0.001793
      5.36364      6.82195      6.43523         0.000232      0.004159     -0.000901
     -3.69411     11.80669      1.57403        -0.001907      0.004614     -0.002262
      1.53982      5.16630      8.23145        -0.004048     -0.002584      0.003227
      1.56480     10.65603      8.20144        -0.006512      0.003604     -0.014272
      8.37548      1.19964      3.31354         0.002261      0.005053      0.004129
      8.44082      9.24964     13.10852         0.003626     -0.000486     -0.001176
      8.40570      6.61995      3.27191         0.002518     -0.005418     -0.007399
     10.64488      0.14080     13.12979         0.000777      0.000187      0.002801
      1.55033      2.78982     13.01673        -0.000394     -0.003078     -0.006138
     11.72078      1.31755      1.95704        -0.001272     -0.002361     -0.000386
     -1.88552      9.32900     11.71274         0.000059      0.000057     -0.000008
      0.02820      5.49249     11.87584         0.001396     -0.000796     -0.001739
     -1.79239      6.96244      8.00695        -0.004847     -0.001127     -0.000268
      1.93280      6.61381      7.97508         0.002612      0.002320      0.000118
      6.86796      1.52346      6.83241        -0.023200     -0.002759     -0.003448
      4.91384     10.88172     13.16617        -0.000007      0.002799      0.002032
      6.79064      9.49159      2.16337         0.005219      0.001792     -0.000638
     -4.79233     10.62419     12.78267         0.000325      0.002291      0.000742
      8.84639      2.60271      3.00565        -0.003565     -0.007239      0.003207
      4.98307      5.37068      6.67776        -0.006811     -0.006779     -0.001204
      4.93551      2.96881      3.40135         0.005147     -0.006532      0.002358
      1.99138      8.97506     11.29157        -0.006223      0.005122     -0.003433
      0.06588     10.43641      7.83851         0.015075     -0.000904     -0.001093
      8.63973      4.99635      6.87889        -0.005318      0.011461     -0.011962
      0.13837      2.44624     12.56059         0.004811      0.000444      0.001235
      2.04643      1.07491      1.53120         0.000706     -0.000970     -0.001854
      6.90658      6.47484      2.81245         0.018302     -0.003811     -0.000868
     11.35763      3.76099      2.38848        -0.007195      0.006844      0.007082
     -2.29810     11.78169     12.06823         0.000289      0.000388     -0.000022
     -2.06225      4.18256     12.24739        -0.000145      0.000855     -0.001763
     11.13078      4.24807      7.53097         0.012861      0.002648      0.009073
      4.34148      7.78354      7.00572         0.000873      0.000127      0.000903
      4.84434      0.26946      7.53202         0.005754      0.008107     -0.009737
      4.30034      8.18389     12.37736        -0.007445      0.000271     -0.007075
      4.79756      8.03605      2.57103         0.003783     -0.009206      0.003627
      4.26525      0.31527      2.47232         0.009433      0.004094      0.007139
     -4.20618      7.72972      7.16009        -0.005675     -0.000067     -0.004190
      2.11717      3.89807     12.08356        -0.000330     -0.000894     -0.000290
      2.62779      3.77548      2.31441         0.008995      0.004713      0.007240
      2.68864     11.61969     12.23269        -0.002760     -0.003015     -0.002283
      9.00445      7.79949      2.52640        -0.002094     -0.016279      0.008062
      2.09841     11.70455      7.19360        -0.000825     -0.014639      0.010066
      2.55847      4.19676      7.66366        -0.003235      0.001153      0.001318
     -4.38459      8.17627     12.38261        -0.001392      0.000533      0.001518
      9.22350      0.14793      2.63139         0.002270     -0.000617     -0.002395
     -0.06287      2.81888      2.08400         0.002386      0.000851     -0.001445
      0.01110     10.95606     11.78771         0.006592      0.000536      0.000941
     -2.17940      6.58802     11.74011        -0.000541     -0.000466     -0.000248
      0.15484      4.88628      7.70798         0.012901      0.000360      0.003794
      2.30333      9.38196      7.94736         0.001763     -0.002780      0.000070
      4.62314      2.57763      6.73774        -0.000605      0.001825     -0.002570
      7.01421      9.10463     12.61060        -0.006395     -0.000015     -0.000204
      4.47214     10.34492      1.87028         0.001453      0.000311     -0.001063
      2.46480      1.60367     12.83697        -0.000993      0.001381      0.000414
      9.10393      5.35688      2.83429        -0.011308      0.023880      0.010337
      6.74583      7.12000      6.96290         0.003697      0.001990      0.000361
      6.93002      0.99845      2.93724        -0.004584      0.000908      0.000178
     -2.38970      9.50834      7.74488        -0.003180     -0.007405      0.000273
      2.47967      6.45060     11.73943         0.005740      0.011268     -0.003893
      4.46140      5.49052      2.96172        -0.007626     -0.015060     -0.000414
     11.24646      1.45819     12.65670         0.000092      0.000731     -0.000604
     -4.31033     10.49834      2.05532        -0.001629     -0.003658     -0.000213
      9.33631      2.45522      6.92117        -0.014828     -0.026446     -0.001740
     -1.60771      2.95662      0.12163        -0.000261      0.001600     -0.001153
     -1.56405     10.98760      9.85581         0.001013      0.000933      0.010841
     -1.46801      4.94164      9.95167        -0.000252      0.001227      0.011713
      3.78009      7.72310      9.82029         0.005178     -0.000853     -0.011744
      5.22280      0.72193      5.11617        -0.000357     -0.004092     -0.022940
      5.39278      8.65567      0.24926         0.001350      0.001428     -0.002889
     -3.13643     11.63595      0.15375         0.000031      0.000188      0.001377
     10.27703      4.00196      5.03515         0.010318     -0.008502     -0.027273
      5.38460      7.09969      4.89523         0.001415     -0.000535     -0.001932
     -3.48651      8.14666      9.68152        -0.002727     -0.002384      0.004459
      1.53555      4.89718      9.77263        -0.000895     -0.002604     -0.014716
      3.14800      4.22388      4.87453        -0.001125      0.000949      0.005820
     10.08693      0.30439     14.55247        -0.000110      0.000388     -0.002096
      8.51323      8.98378     14.61158         0.000047     -0.000681      0.003022
      8.52540      0.93649      4.85257         0.000966      0.000498     -0.011225
      1.69256     11.21783      9.59285         0.000929      0.003919      0.016618
      1.56050      3.31981     14.43404        -0.000675      0.000970      0.006872
      8.42856      6.85154      4.75879         0.003056      0.004582      0.006691
 -----------------------------------------------------------------------------------
    total drift:                               -0.066556     -0.073989     -0.212169


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1009.01871980 eV

  energy  without entropy=    -1009.01871980  energy(sigma->0) =    -1009.01871980
 
 d Force =-0.5899214E-06[-0.490E-05, 0.372E-05]  d Energy = 0.4609508E-05-0.520E-05
 d Force =-0.1386730E-01[-0.139E-01,-0.139E-01]  d Ewald  =-0.1575795E-01 0.189E-02


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


    POTLOK:  cpu time      2.2920: real time      2.3022


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


 stress matrix after NEB project (eV)
     -0.01224     -0.02396     -0.02265
     -0.02683      0.00038      0.01438
     -0.02218      0.01737     -0.02813
  FORCES: max atom, RMS     0.049639    0.011806
  FORCE total and by dimension    0.123255    0.047153
  Stress total and by dimension    0.061223    0.028133


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


    WAVPRE:  cpu time      0.0192: real time      0.0194
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      45262.16 KBytes
  max/ min on nodes  :       1545.66        987.06

    ORTHCH:  cpu time      0.1640: real time      0.1643
    POTLOK:  cpu time      2.2990: real time      2.3052
    EDDIAG:  cpu time      0.5208: real time      0.5222
    CHARGE:  cpu time      0.1589: real time      0.1594
     LOOP+:  cpu time     27.0302: real time     27.1337


--------------------------------------- Ionic step       13  -------------------------------------------




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


    POTLOK:  cpu time      0.5327: real time      0.5342
    SETDIJ:  cpu time      1.8671: real time      1.8719
    TRIAL :  cpu time      1.9146: real time      1.9203
    CORREC:  cpu time      3.2509: real time      3.2601
    CHARGE:  cpu time      0.1625: real time      0.1630
    --------------------------------------------
      LOOP:  cpu time      7.7344: real time      7.7560

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7944764E-05  (-0.1627611E-05)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3580187 magnetization      -0.0454811

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05902869
  Ewald energy   TEWEN  =     -3501.60495244
  -Hartree energ DENC   =    -65942.05270174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48680936
  PAW double counting   =     84554.51534099   -91988.71214411
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.98694444
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01872210 eV

  energy without entropy =    -1009.01872210  energy(sigma->0) =    -1009.01872210


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




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


    POTLOK:  cpu time      0.4481: real time      0.4494
    SETDIJ:  cpu time      1.8592: real time      1.8640
    TRIAL :  cpu time      1.9199: real time      1.9259
    CORREC:  cpu time      3.2762: real time      3.2852
    EDDIAG:  cpu time      0.5206: real time      0.5221
    CHARGE:  cpu time      0.1510: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time      8.1759: real time      8.1992

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1156295E-05  (-0.8250782E-06)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3580173 magnetization      -0.0454759

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05902869
  Ewald energy   TEWEN  =     -3501.60495244
  -Hartree energ DENC   =    -65942.05180320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48678425
  PAW double counting   =     84554.51423784   -91988.71114401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.98771597
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01872326 eV

  energy without entropy =    -1009.01872326  energy(sigma->0) =    -1009.01872326


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


  average scaling for gradient   0.8448


 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 -85.7394       2 -53.8087       3 -54.3161       4 -54.2211       5 -53.8604
       6 -51.8357       7 -51.9712       8 -51.9432       9 -52.2100      10-105.9926
      11-105.8874      12-105.3783      13-105.9147      14-105.4160      15-106.0226
      16-104.8970      17-105.6395      18-105.5148      19-105.6943      20-105.6471
      21-105.3564      22-105.2378      23-105.6631      24 -84.9546      25 -85.4713
      26 -85.1989      27 -86.0770      28 -85.4226      29 -85.3131      30 -85.0319
      31 -85.2313      32 -86.0701      33 -85.5808      34 -84.8821      35 -85.3317
      36 -85.0019      37 -85.4134      38-125.3540      39-125.4726      40-126.2018
      41-123.6082      42-125.3963      43-126.8874      44-125.2146      45-125.5774
      46-125.2881      47-125.6305      48-125.4714      49-124.0023      50-123.9556
      51-126.8480      52-124.5785      53-125.5583      54-125.2566      55-126.3188
      56-125.1595      57-125.5464      58-125.3420      59-123.7523      60-125.4145
      61-126.7566      62-123.8174      63-126.2718      64-125.3454      65-123.6684
      66-126.2357      67-123.8344      68-125.3101      69-125.4458      70-126.7911
      71-125.3504      72-125.0391      73-125.6467      74-125.1015      75-125.4820
      76-125.3130      77-125.0795      78-125.9425      79-125.9397      80-125.0336
      81-125.6656      82-125.6420      83-125.3795      84-125.2233      85-125.5932
      86-125.1533      87-125.0388      88-125.0961      89-125.2429      90-125.2887
      91-125.3947      92-125.3401      93-126.5834      94-125.1783      95-123.8199
      96-125.9243      97-125.4305      98-125.3229      99-124.0124     100-126.3279
     101-123.7248     102-126.2666     103-123.8236     104-125.3186     105-125.3009
     106-126.6763     107-125.9151     108-125.4433     109-125.3887
 
 
 
 E-fermi :   1.6808     XC(G=0):  -6.5023     alpha+bet : -5.9105

 Fermi energy:         1.6807511243

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2660      1.00000
      2    -140.1669      1.00000
      3    -139.8054      1.00000
      4    -139.7528      1.00000
      5    -138.1494      1.00000
      6    -137.9062      1.00000
      7    -137.8771      1.00000
      8    -137.7705      1.00000
      9    -112.9950      1.00000
     10    -106.8465      1.00000
     11    -106.8171      1.00000
     12    -106.7386      1.00000
     13    -106.7111      1.00000
     14    -106.5163      1.00000
     15    -106.4872      1.00000
     16    -106.4708      1.00000
     17    -106.4640      1.00000
     18    -106.3401      1.00000
     19    -106.2381      1.00000
     20    -106.2019      1.00000
     21    -106.1794      1.00000
     22    -106.0614      1.00000
     23    -105.7220      1.00000
     24     -94.5157      1.00000
     25     -94.4939      1.00000
     26     -94.4393      1.00000
     27     -94.4193      1.00000
     28     -94.4005      1.00000
     29     -94.3364      1.00000
     30     -94.0473      1.00000
     31     -94.0349      1.00000
     32     -93.9958      1.00000
     33     -93.9853      1.00000
     34     -93.9851      1.00000
     35     -93.9332      1.00000
     36     -92.4024      1.00000
     37     -92.3590      1.00000
     38     -92.3287      1.00000
     39     -92.1550      1.00000
     40     -92.1241      1.00000
     41     -92.1122      1.00000
     42     -92.0969      1.00000
     43     -92.0834      1.00000
     44     -92.0723      1.00000
     45     -92.0291      1.00000
     46     -91.9676      1.00000
     47     -91.9622      1.00000
     48     -68.9315      1.00000
     49     -68.8828      1.00000
     50     -68.8633      1.00000
     51     -66.5866      1.00000
     52     -66.5752      1.00000
     53     -66.5650      1.00000
     54     -66.5565      1.00000
     55     -66.5448      1.00000
     56     -66.5368      1.00000
     57     -66.4804      1.00000
     58     -66.4697      1.00000
     59     -66.4523      1.00000
     60     -66.4519      1.00000
     61     -66.4447      1.00000
     62     -66.4236      1.00000
     63     -66.2724      1.00000
     64     -66.2486      1.00000
     65     -66.2379      1.00000
     66     -66.2291      1.00000
     67     -66.2279      1.00000
     68     -66.2171      1.00000
     69     -66.2155      1.00000
     70     -66.2045      1.00000
     71     -66.2014      1.00000
     72     -66.1802      1.00000
     73     -66.1688      1.00000
     74     -66.1552      1.00000
     75     -66.0948      1.00000
     76     -66.0745      1.00000
     77     -66.0348      1.00000
     78     -65.9926      1.00000
     79     -65.9767      1.00000
     80     -65.9603      1.00000
     81     -65.9389      1.00000
     82     -65.9350      1.00000
     83     -65.9328      1.00000
     84     -65.9138      1.00000
     85     -65.8925      1.00000
     86     -65.8757      1.00000
     87     -65.8265      1.00000
     88     -65.7923      1.00000
     89     -65.7513      1.00000
     90     -65.4890      1.00000
     91     -65.4495      1.00000
     92     -65.4105      1.00000
     93     -25.6713      1.00000
     94     -25.3486      1.00000
     95     -25.0012      1.00000
     96     -24.9781      1.00000
     97     -24.9272      1.00000
     98     -24.8556      1.00000
     99     -24.7063      1.00000
    100     -24.6367      1.00000
    101     -24.5980      1.00000
    102     -24.4957      1.00000
    103     -24.3089      1.00000
    104     -24.2907      1.00000
    105     -24.2175      1.00000
    106     -24.1625      1.00000
    107     -23.9336      1.00000
    108     -23.3469      1.00000
    109     -23.3157      1.00000
    110     -23.1759      1.00000
    111     -23.1102      1.00000
    112     -22.9299      1.00000
    113     -22.9148      1.00000
    114     -22.8252      1.00000
    115     -22.6539      1.00000
    116     -22.6490      1.00000
    117     -22.5998      1.00000
    118     -22.5471      1.00000
    119     -22.5323      1.00000
    120     -22.4441      1.00000
    121     -22.3908      1.00000
    122     -22.3374      1.00000
    123     -22.3105      1.00000
    124     -22.2764      1.00000
    125     -22.2653      1.00000
    126     -22.2253      1.00000
    127     -22.1788      1.00000
    128     -22.1691      1.00000
    129     -22.1318      1.00000
    130     -22.1032      1.00000
    131     -22.0988      1.00000
    132     -22.0297      1.00000
    133     -22.0254      1.00000
    134     -22.0017      1.00000
    135     -21.9794      1.00000
    136     -21.9531      1.00000
    137     -21.9352      1.00000
    138     -21.9159      1.00000
    139     -21.9083      1.00000
    140     -21.8966      1.00000
    141     -21.8906      1.00000
    142     -21.8692      1.00000
    143     -21.8518      1.00000
    144     -21.8225      1.00000
    145     -21.7952      1.00000
    146     -21.7708      1.00000
    147     -21.7572      1.00000
    148     -21.7530      1.00000
    149     -21.7355      1.00000
    150     -21.7119      1.00000
    151     -21.6734      1.00000
    152     -21.6342      1.00000
    153     -21.0344      1.00000
    154     -20.7731      1.00000
    155     -20.7446      1.00000
    156     -20.5758      1.00000
    157     -20.3350      1.00000
    158     -20.0664      1.00000
    159     -20.0549      1.00000
    160     -20.0346      1.00000
    161     -20.0169      1.00000
    162     -20.0029      1.00000
    163     -19.8613      1.00000
    164     -19.7321      1.00000
    165     -14.1156      1.00000
    166     -13.3033      1.00000
    167     -13.2616      1.00000
    168     -13.1748      1.00000
    169     -13.0260      1.00000
    170     -12.5990      1.00000
    171     -12.1871      1.00000
    172     -12.1776      1.00000
    173     -12.0940      1.00000
    174     -12.0453      1.00000
    175     -11.8322      1.00000
    176     -11.7790      1.00000
    177     -11.7564      1.00000
    178     -11.5198      1.00000
    179     -11.3884      1.00000
    180     -10.8247      1.00000
    181     -10.8172      1.00000
    182     -10.7617      1.00000
    183     -10.7087      1.00000
    184     -10.4515      1.00000
    185     -10.2986      1.00000
    186     -10.2481      1.00000
    187     -10.1805      1.00000
    188     -10.1590      1.00000
    189     -10.0993      1.00000
    190     -10.0194      1.00000
    191      -9.9280      1.00000
    192      -9.8917      1.00000
    193      -9.8096      1.00000
    194      -9.7708      1.00000
    195      -9.6869      1.00000
    196      -9.6535      1.00000
    197      -9.5440      1.00000
    198      -9.5014      1.00000
    199      -9.4124      1.00000
    200      -9.3650      1.00000
    201      -9.3255      1.00000
    202      -9.2752      1.00000
    203      -9.1322      1.00000
    204      -9.1219      1.00000
    205      -9.0748      1.00000
    206      -9.0537      1.00000
    207      -8.9792      1.00000
    208      -8.9256      1.00000
    209      -8.8962      1.00000
    210      -8.8776      1.00000
    211      -8.8590      1.00000
    212      -8.8082      1.00000
    213      -8.7894      1.00000
    214      -8.7720      1.00000
    215      -8.7266      1.00000
    216      -8.6556      1.00000
    217      -8.6118      1.00000
    218      -8.5780      1.00000
    219      -8.5179      1.00000
    220      -8.4834      1.00000
    221      -8.4237      1.00000
    222      -8.3989      1.00000
    223      -8.2898      1.00000
    224      -8.2195      1.00000
    225      -7.9728      1.00000
    226      -7.7843      1.00000
    227      -7.6326      1.00000
    228      -7.6018      1.00000
    229      -7.4534      1.00000
    230      -7.4281      1.00000
    231      -7.3782      1.00000
    232      -7.2500      1.00000
    233      -7.1704      1.00000
    234      -7.1266      1.00000
    235      -7.0620      1.00000
    236      -7.0382      1.00000
    237      -6.9915      1.00000
    238      -6.9510      1.00000
    239      -6.8562      1.00000
    240      -6.8270      1.00000
    241      -6.7817      1.00000
    242      -6.7323      1.00000
    243      -6.6771      1.00000
    244      -6.6345      1.00000
    245      -6.6095      1.00000
    246      -6.5786      1.00000
    247      -6.5669      1.00000
    248      -6.5611      1.00000
    249      -6.5362      1.00000
    250      -6.5026      1.00000
    251      -6.4850      1.00000
    252      -6.4708      1.00000
    253      -6.4544      1.00000
    254      -6.4364      1.00000
    255      -6.3857      1.00000
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    519       9.8666      0.00000
    520      10.0076      0.00000
 Fermi energy:         1.6807511243

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2659      1.00000
      2    -140.1669      1.00000
      3    -139.8051      1.00000
      4    -139.7539      1.00000
      5    -138.1495      1.00000
      6    -137.9061      1.00000
      7    -137.8776      1.00000
      8    -137.7705      1.00000
      9    -113.1189      1.00000
     10    -106.8465      1.00000
     11    -106.8171      1.00000
     12    -106.7386      1.00000
     13    -106.7111      1.00000
     14    -106.5164      1.00000
     15    -106.4872      1.00000
     16    -106.4709      1.00000
     17    -106.4640      1.00000
     18    -106.3401      1.00000
     19    -106.2381      1.00000
     20    -106.2019      1.00000
     21    -106.1794      1.00000
     22    -106.0617      1.00000
     23    -105.7220      1.00000
     24     -94.5157      1.00000
     25     -94.4940      1.00000
     26     -94.4394      1.00000
     27     -94.4193      1.00000
     28     -94.4005      1.00000
     29     -94.3365      1.00000
     30     -94.0475      1.00000
     31     -94.0351      1.00000
     32     -93.9956      1.00000
     33     -93.9851      1.00000
     34     -93.9851      1.00000
     35     -93.9329      1.00000
     36     -92.4031      1.00000
     37     -92.3591      1.00000
     38     -92.3291      1.00000
     39     -92.1550      1.00000
     40     -92.1240      1.00000
     41     -92.1123      1.00000
     42     -92.0970      1.00000
     43     -92.0831      1.00000
     44     -92.0723      1.00000
     45     -92.0291      1.00000
     46     -91.9676      1.00000
     47     -91.9622      1.00000
     48     -69.0858      1.00000
     49     -69.0138      1.00000
     50     -68.9825      1.00000
     51     -66.5866      1.00000
     52     -66.5752      1.00000
     53     -66.5650      1.00000
     54     -66.5565      1.00000
     55     -66.5448      1.00000
     56     -66.5368      1.00000
     57     -66.4804      1.00000
     58     -66.4697      1.00000
     59     -66.4523      1.00000
     60     -66.4519      1.00000
     61     -66.4447      1.00000
     62     -66.4236      1.00000
     63     -66.2724      1.00000
     64     -66.2486      1.00000
     65     -66.2379      1.00000
     66     -66.2291      1.00000
     67     -66.2279      1.00000
     68     -66.2171      1.00000
     69     -66.2156      1.00000
     70     -66.2045      1.00000
     71     -66.2014      1.00000
     72     -66.1802      1.00000
     73     -66.1689      1.00000
     74     -66.1552      1.00000
     75     -66.0948      1.00000
     76     -66.0746      1.00000
     77     -66.0349      1.00000
     78     -65.9926      1.00000
     79     -65.9767      1.00000
     80     -65.9603      1.00000
     81     -65.9390      1.00000
     82     -65.9350      1.00000
     83     -65.9328      1.00000
     84     -65.9138      1.00000
     85     -65.8925      1.00000
     86     -65.8757      1.00000
     87     -65.8270      1.00000
     88     -65.7930      1.00000
     89     -65.7517      1.00000
     90     -65.4890      1.00000
     91     -65.4495      1.00000
     92     -65.4105      1.00000
     93     -25.6729      1.00000
     94     -25.3502      1.00000
     95     -25.0016      1.00000
     96     -24.9785      1.00000
     97     -24.9272      1.00000
     98     -24.8558      1.00000
     99     -24.7074      1.00000
    100     -24.6370      1.00000
    101     -24.5994      1.00000
    102     -24.4958      1.00000
    103     -24.3089      1.00000
    104     -24.2907      1.00000
    105     -24.2175      1.00000
    106     -24.1625      1.00000
    107     -23.9353      1.00000
    108     -23.3487      1.00000
    109     -23.3174      1.00000
    110     -23.1767      1.00000
    111     -23.1102      1.00000
    112     -22.9310      1.00000
    113     -22.9166      1.00000
    114     -22.8254      1.00000
    115     -22.6542      1.00000
    116     -22.6516      1.00000
    117     -22.6004      1.00000
    118     -22.5478      1.00000
    119     -22.5332      1.00000
    120     -22.4443      1.00000
    121     -22.3910      1.00000
    122     -22.3391      1.00000
    123     -22.3137      1.00000
    124     -22.2787      1.00000
    125     -22.2678      1.00000
    126     -22.2254      1.00000
    127     -22.1791      1.00000
    128     -22.1693      1.00000
    129     -22.1319      1.00000
    130     -22.1050      1.00000
    131     -22.1021      1.00000
    132     -22.0298      1.00000
    133     -22.0257      1.00000
    134     -22.0020      1.00000
    135     -21.9797      1.00000
    136     -21.9532      1.00000
    137     -21.9360      1.00000
    138     -21.9167      1.00000
    139     -21.9107      1.00000
    140     -21.8975      1.00000
    141     -21.8907      1.00000
    142     -21.8695      1.00000
    143     -21.8518      1.00000
    144     -21.8225      1.00000
    145     -21.7953      1.00000
    146     -21.7710      1.00000
    147     -21.7572      1.00000
    148     -21.7530      1.00000
    149     -21.7355      1.00000
    150     -21.7119      1.00000
    151     -21.6734      1.00000
    152     -21.6342      1.00000
    153     -21.0857      1.00000
    154     -20.7734      1.00000
    155     -20.7448      1.00000
    156     -20.5773      1.00000
    157     -20.3667      1.00000
    158     -20.0665      1.00000
    159     -20.0590      1.00000
    160     -20.0346      1.00000
    161     -20.0172      1.00000
    162     -20.0033      1.00000
    163     -19.8633      1.00000
    164     -19.7335      1.00000
    165     -14.1171      1.00000
    166     -13.3041      1.00000
    167     -13.2622      1.00000
    168     -13.1753      1.00000
    169     -13.0280      1.00000
    170     -12.5998      1.00000
    171     -12.1879      1.00000
    172     -12.1781      1.00000
    173     -12.0943      1.00000
    174     -12.0459      1.00000
    175     -11.8330      1.00000
    176     -11.7792      1.00000
    177     -11.7567      1.00000
    178     -11.5201      1.00000
    179     -11.3885      1.00000
    180     -10.8264      1.00000
    181     -10.8185      1.00000
    182     -10.7623      1.00000
    183     -10.7094      1.00000
    184     -10.4528      1.00000
    185     -10.2998      1.00000
    186     -10.2497      1.00000
    187     -10.1811      1.00000
    188     -10.1600      1.00000
    189     -10.1007      1.00000
    190     -10.0205      1.00000
    191      -9.9285      1.00000
    192      -9.8928      1.00000
    193      -9.8111      1.00000
    194      -9.7719      1.00000
    195      -9.6882      1.00000
    196      -9.6543      1.00000
    197      -9.5451      1.00000
    198      -9.5018      1.00000
    199      -9.4137      1.00000
    200      -9.3654      1.00000
    201      -9.3274      1.00000
    202      -9.2759      1.00000
    203      -9.1330      1.00000
    204      -9.1223      1.00000
    205      -9.0755      1.00000
    206      -9.0544      1.00000
    207      -8.9794      1.00000
    208      -8.9263      1.00000
    209      -8.8964      1.00000
    210      -8.8778      1.00000
    211      -8.8591      1.00000
    212      -8.8084      1.00000
    213      -8.7908      1.00000
    214      -8.7724      1.00000
    215      -8.7269      1.00000
    216      -8.6568      1.00000
    217      -8.6127      1.00000
    218      -8.5791      1.00000
    219      -8.5183      1.00000
    220      -8.4836      1.00000
    221      -8.4239      1.00000
    222      -8.3991      1.00000
    223      -8.2901      1.00000
    224      -8.2196      1.00000
    225      -7.9750      1.00000
    226      -7.8039      1.00000
    227      -7.6355      1.00000
    228      -7.6031      1.00000
    229      -7.4557      1.00000
    230      -7.4288      1.00000
    231      -7.3793      1.00000
    232      -7.2637      1.00000
    233      -7.1724      1.00000
    234      -7.1270      1.00000
    235      -7.0640      1.00000
    236      -7.0389      1.00000
    237      -6.9921      1.00000
    238      -6.9545      1.00000
    239      -6.8609      1.00000
    240      -6.8282      1.00000
    241      -6.7831      1.00000
    242      -6.7336      1.00000
    243      -6.6787      1.00000
    244      -6.6367      1.00000
    245      -6.6115      1.00000
    246      -6.5798      1.00000
    247      -6.5687      1.00000
    248      -6.5630      1.00000
    249      -6.5375      1.00000
    250      -6.5039      1.00000
    251      -6.4856      1.00000
    252      -6.4726      1.00000
    253      -6.4560      1.00000
    254      -6.4407      1.00000
    255      -6.3873      1.00000
    256      -6.3789      1.00000
    257      -6.3511      1.00000
    258      -6.3122      1.00000
    259      -6.3055      1.00000
    260      -6.2744      1.00000
    261      -6.2627      1.00000
    262      -6.2175      1.00000
    263      -6.2115      1.00000
    264      -6.1315      1.00000
    265      -6.0992      1.00000
    266      -6.0519      1.00000
    267      -5.9681      1.00000
    268      -5.8961      1.00000
    269      -5.8633      1.00000
    270      -5.8487      1.00000
    271      -5.8321      1.00000
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    275      -5.7357      1.00000
    276      -5.6899      1.00000
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    279      -5.5587      1.00000
    280      -5.5112      1.00000
    281      -5.4996      1.00000
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    288      -5.3483      1.00000
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    292      -5.2532      1.00000
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    296      -5.1516      1.00000
    297      -5.1464      1.00000
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    300      -5.1002      1.00000
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    302      -5.0751      1.00000
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    315      -4.6934      1.00000
    316      -4.6632      1.00000
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    318      -4.6254      1.00000
    319      -4.5824      1.00000
    320      -4.5125      1.00000
    321      -4.4859      1.00000
    322      -4.3896      1.00000
    323      -4.3731      1.00000
    324      -4.3383      1.00000
    325      -4.3303      1.00000
    326      -4.3005      1.00000
    327      -4.2812      1.00000
    328      -4.2418      1.00000
    329      -4.2355      1.00000
    330      -4.1966      1.00000
    331      -4.1878      1.00000
    332      -4.1460      1.00000
    333      -4.1230      1.00000
    334      -4.1052      1.00000
    335      -4.0833      1.00000
    336      -4.0645      1.00000
    337      -4.0457      1.00000
    338      -4.0368      1.00000
    339      -4.0152      1.00000
    340      -3.9874      1.00000
    341      -3.9729      1.00000
    342      -3.9633      1.00000
    343      -3.9416      1.00000
    344      -3.9273      1.00000
    345      -3.8994      1.00000
    346      -3.8819      1.00000
    347      -3.8749      1.00000
    348      -3.8361      1.00000
    349      -3.8265      1.00000
    350      -3.7944      1.00000
    351      -3.7740      1.00000
    352      -3.7568      1.00000
    353      -3.7262      1.00000
    354      -3.7207      1.00000
    355      -3.6938      1.00000
    356      -3.6460      1.00000
    357      -3.6300      1.00000
    358      -3.6007      1.00000
    359      -3.5776      1.00000
    360      -3.5178      1.00000
    361      -3.4632      1.00000
    362      -3.4488      1.00000
    363      -3.4078      1.00000
    364      -3.3811      1.00000
    365      -3.3704      1.00000
    366      -3.3322      1.00000
    367      -3.3058      1.00000
    368      -3.2864      1.00000
    369      -3.2407      1.00000
    370      -3.0760      1.00000
    371      -2.8936      1.00000
    372      -2.8592      1.00000
    373      -2.8234      1.00000
    374      -2.7955      1.00000
    375      -2.7806      1.00000
    376      -2.7109      1.00000
    377      -2.6354      1.00000
    378      -2.6076      1.00000
    379      -2.5762      1.00000
    380      -2.3092      1.00000
    381       0.3272      1.00000
    382       0.3463      1.00000
    383       0.3582      1.00000
    384       0.3846      1.00000
    385       0.4205      1.00000
    386       1.4396      1.00000
    387       3.3566      0.00000
    388       4.0232      0.00000
    389       4.1144      0.00000
    390       4.4319      0.00000
    391       4.5131      0.00000
    392       4.6423      0.00000
    393       4.7620      0.00000
    394       4.9134      0.00000
    395       5.0127      0.00000
    396       5.1478      0.00000
    397       5.1800      0.00000
    398       5.2704      0.00000
    399       5.3693      0.00000
    400       5.4218      0.00000
    401       5.4688      0.00000
    402       5.4959      0.00000
    403       5.5201      0.00000
    404       5.6134      0.00000
    405       5.6304      0.00000
    406       5.7092      0.00000
    407       5.8990      0.00000
    408       5.9589      0.00000
    409       6.0559      0.00000
    410       6.1463      0.00000
    411       6.1963      0.00000
    412       6.2222      0.00000
    413       6.2768      0.00000
    414       6.3105      0.00000
    415       6.3540      0.00000
    416       6.3779      0.00000
    417       6.4576      0.00000
    418       6.4945      0.00000
    419       6.5665      0.00000
    420       6.5859      0.00000
    421       6.6456      0.00000
    422       6.6707      0.00000
    423       6.6971      0.00000
    424       6.7202      0.00000
    425       6.7389      0.00000
    426       6.7515      0.00000
    427       6.7738      0.00000
    428       6.8225      0.00000
    429       6.8449      0.00000
    430       6.8571      0.00000
    431       6.8644      0.00000
    432       6.8930      0.00000
    433       6.9041      0.00000
    434       6.9364      0.00000
    435       6.9564      0.00000
    436       6.9841      0.00000
    437       6.9924      0.00000
    438       7.0651      0.00000
    439       7.0746      0.00000
    440       7.0998      0.00000
    441       7.1142      0.00000
    442       7.1196      0.00000
    443       7.1590      0.00000
    444       7.2017      0.00000
    445       7.2187      0.00000
    446       7.2827      0.00000
    447       7.2946      0.00000
    448       7.3148      0.00000
    449       7.3768      0.00000
    450       7.3838      0.00000
    451       7.4176      0.00000
    452       7.4637      0.00000
    453       7.4791      0.00000
    454       7.5131      0.00000
    455       7.5261      0.00000
    456       7.5637      0.00000
    457       7.6006      0.00000
    458       7.6154      0.00000
    459       7.6697      0.00000
    460       7.6769      0.00000
    461       7.6918      0.00000
    462       7.7092      0.00000
    463       7.7226      0.00000
    464       7.7335      0.00000
    465       7.7619      0.00000
    466       7.7921      0.00000
    467       7.8259      0.00000
    468       7.8528      0.00000
    469       7.8892      0.00000
    470       7.9115      0.00000
    471       7.9210      0.00000
    472       7.9601      0.00000
    473       8.0219      0.00000
    474       8.0373      0.00000
    475       8.0670      0.00000
    476       8.0971      0.00000
    477       8.1131      0.00000
    478       8.1373      0.00000
    479       8.2089      0.00000
    480       8.2226      0.00000
    481       8.2465      0.00000
    482       8.2551      0.00000
    483       8.2969      0.00000
    484       8.3286      0.00000
    485       8.3319      0.00000
    486       8.4049      0.00000
    487       8.4479      0.00000
    488       8.4858      0.00000
    489       8.5057      0.00000
    490       8.5489      0.00000
    491       8.6122      0.00000
    492       8.6472      0.00000
    493       8.6615      0.00000
    494       8.7243      0.00000
    495       8.7637      0.00000
    496       8.7998      0.00000
    497       8.8212      0.00000
    498       8.8558      0.00000
    499       8.8933      0.00000
    500       8.9075      0.00000
    501       8.9560      0.00000
    502       9.0103      0.00000
    503       9.0533      0.00000
    504       9.0804      0.00000
    505       9.0903      0.00000
    506       9.1283      0.00000
    507       9.1762      0.00000
    508       9.2297      0.00000
    509       9.2864      0.00000
    510       9.3298      0.00000
    511       9.4037      0.00000
    512       9.4179      0.00000
    513       9.4733      0.00000
    514       9.5342      0.00000
    515       9.5725      0.00000
    516       9.6191      0.00000
    517       9.6901      0.00000
    518       9.7241      0.00000
    519       9.7798      0.00000
    520       9.8888      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
-79.930  15.854 -16.199   0.009  -0.010   0.027   0.009  -0.010
 15.854   3.755  -6.503  -0.001   0.002  -0.005  -0.001   0.003
-16.199  -6.503  15.853   0.015  -0.036   0.029   0.008  -0.021
  0.009  -0.001   0.015 -72.578   0.002  -0.001 -63.298  -0.004
 -0.010   0.002  -0.036   0.002 -72.572   0.008  -0.004 -63.281
  0.027  -0.005   0.029  -0.001   0.008 -72.573   0.003  -0.003
  0.009  -0.001   0.008 -63.298  -0.004   0.003 -55.253  -0.007
 -0.010   0.003  -0.021  -0.004 -63.281  -0.003  -0.007 -55.231
  0.025  -0.005   0.017   0.003  -0.003 -63.287   0.005  -0.010
  0.009  -0.000  -0.017   8.993   0.050  -0.035   5.378   0.055
 -0.019  -0.003   0.045   0.050   8.891   0.098   0.055   5.264
  0.026   0.001  -0.032  -0.035   0.098   8.937  -0.040   0.108
  0.002   0.019  -0.020   0.008  -0.007   0.006   0.005  -0.006
 -0.002  -0.026   0.030   0.012   0.007  -0.007   0.013   0.006
  0.006   0.023  -0.027   0.004   0.011   0.003   0.004   0.012
  0.001  -0.051   0.059  -0.007   0.022   0.001  -0.006   0.018
  0.005   0.015  -0.018   0.006  -0.006   0.009   0.007  -0.005
  0.028  -0.009  -0.047  -0.009   0.004  -0.003  -0.009   0.003
 -0.039   0.013   0.059  -0.004  -0.006   0.004  -0.002  -0.005
  0.030  -0.011  -0.052  -0.002  -0.003   0.001  -0.001  -0.001
 -0.079   0.026   0.117   0.004  -0.018   0.003   0.003  -0.015
  0.019  -0.007  -0.034  -0.001   0.003  -0.011   0.000   0.002
 -0.055  -0.026   0.013   0.025  -0.005   0.011   0.024  -0.004
  0.076   0.034  -0.017  -0.028   0.017  -0.005  -0.028   0.016
 -0.064  -0.030   0.016  -0.004  -0.033  -0.009  -0.004  -0.033
  0.150   0.066  -0.033  -0.005   0.036  -0.034  -0.004   0.033
 -0.042  -0.020   0.010  -0.012  -0.003   0.027  -0.012  -0.002
  0.003   0.001  -0.003   0.009  -0.007   0.013   0.007  -0.005
 -0.002  -0.002  -0.002  -0.023   0.024  -0.021  -0.016   0.017
  0.001   0.001   0.002   0.015  -0.024   0.007   0.011  -0.017
  0.001   0.000  -0.001   0.007   0.010   0.014   0.005   0.007
  0.003   0.003   0.004   0.007  -0.044   0.024   0.005  -0.031
 -0.002  -0.002  -0.001   0.005   0.018  -0.027   0.004   0.013
  0.000   0.000   0.001  -0.008  -0.002   0.009  -0.006  -0.001
 -0.006  -0.002  -0.003  -0.013   0.020  -0.019  -0.016   0.019
  0.005  -0.002   0.004   0.026  -0.054   0.042   0.035  -0.055
 -0.003   0.002  -0.003  -0.022   0.044  -0.025  -0.027   0.049
 -0.001   0.000  -0.002  -0.005  -0.004  -0.010  -0.009  -0.010
 -0.006   0.003  -0.006  -0.025   0.079  -0.056  -0.023   0.088
  0.005  -0.001   0.004   0.007  -0.043   0.039   0.001  -0.044
 -0.000   0.001  -0.000   0.004   0.005  -0.012   0.009   0.005
 pseudopotential strength for first ion, spin component:           2
-79.961  15.890 -16.199   0.003   0.010   0.014   0.002   0.009
 15.890   3.733  -6.566   0.002  -0.009   0.003   0.003  -0.009
-16.199  -6.566  15.478  -0.003   0.011  -0.004  -0.000   0.004
  0.003   0.002  -0.003 -72.683  -0.013  -0.002 -63.378  -0.012
  0.010  -0.009   0.011  -0.013 -72.658  -0.008  -0.012 -63.356
  0.014   0.003  -0.004  -0.002  -0.008 -72.660  -0.001  -0.008
  0.002   0.003  -0.000 -63.378  -0.012  -0.001 -55.318  -0.011
  0.009  -0.009   0.004  -0.012 -63.356  -0.008  -0.011 -55.299
  0.012   0.004  -0.001  -0.001  -0.008 -63.358  -0.000  -0.007
 -0.011  -0.007   0.022   8.916  -0.002  -0.007   5.298   0.002
  0.037   0.015  -0.045  -0.002   8.921   0.002   0.002   5.294
 -0.014  -0.012   0.031  -0.007   0.002   8.923  -0.009   0.010
 -0.000   0.004   0.010   0.007   0.000   0.000   0.006  -0.001
 -0.017  -0.000  -0.020   0.017  -0.002   0.000   0.014   0.000
  0.010   0.001   0.017  -0.000   0.017  -0.005   0.000   0.013
 -0.012  -0.003  -0.037   0.000   0.005   0.016  -0.001   0.007
  0.013  -0.001   0.013   0.002  -0.000   0.006   0.002  -0.001
  0.014   0.001  -0.032  -0.002  -0.007   0.007  -0.000  -0.005
 -0.001  -0.005   0.043  -0.017   0.010  -0.007  -0.017   0.009
  0.004   0.004  -0.034   0.003  -0.021   0.009   0.001  -0.021
 -0.018  -0.008   0.080  -0.007   0.014  -0.028  -0.005   0.011
 -0.003   0.004  -0.024   0.002  -0.005  -0.000  -0.000  -0.004
 -0.021  -0.014   0.005  -0.008   0.011  -0.016  -0.008   0.011
  0.011   0.018  -0.009   0.021  -0.019   0.011   0.020  -0.019
 -0.011  -0.015   0.006  -0.003   0.029  -0.008  -0.003   0.028
  0.034   0.034  -0.014   0.011  -0.031   0.039   0.011  -0.032
 -0.003  -0.010   0.005  -0.002   0.009  -0.010  -0.002   0.009
  0.004   0.001  -0.011   0.003   0.002   0.003   0.002   0.001
 -0.006  -0.000   0.017  -0.005  -0.001  -0.001  -0.003  -0.002
  0.004   0.000  -0.011   0.003  -0.002  -0.003   0.002  -0.000
  0.001   0.000  -0.003   0.004   0.004   0.005   0.002   0.003
  0.007   0.000  -0.022  -0.003  -0.002  -0.001  -0.002   0.001
 -0.005  -0.000   0.014   0.005  -0.001  -0.004   0.003  -0.001
  0.000   0.000  -0.001  -0.004   0.000   0.003  -0.002   0.000
 -0.006  -0.006  -0.000  -0.008  -0.011  -0.000  -0.008  -0.009
  0.005   0.007   0.002   0.009   0.021  -0.006   0.011   0.016
 -0.003  -0.005  -0.001  -0.008  -0.004   0.017  -0.009  -0.001
 -0.001  -0.002   0.000  -0.011  -0.016  -0.014  -0.011  -0.015
 -0.006  -0.009  -0.002   0.017  -0.015   0.019   0.015  -0.008
  0.005   0.006   0.001  -0.021   0.012   0.002  -0.019   0.009
 -0.000  -0.001   0.000   0.009  -0.003  -0.008   0.009  -0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.000  -0.000   0.001  -0.000   0.000  -0.001  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001
  0.005   1.100  -0.001   0.039  -0.084   0.029  -0.042   0.090  -0.031   0.002  -0.004   0.002  -0.098   0.130  -0.113   0.247
  0.005  -0.001   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  -0.000
  0.000   0.039  -0.001   2.114  -0.205   0.166  -0.139   0.219  -0.177   0.005  -0.005   0.004   0.008   0.002   0.014  -0.038
 -0.000  -0.084   0.002  -0.205   2.528  -0.382   0.219  -0.580   0.408  -0.005   0.016  -0.010  -0.027   0.044  -0.013   0.080
  0.001   0.029  -0.002   0.166  -0.382   2.339  -0.177   0.408  -0.379   0.004  -0.010   0.011   0.050  -0.036   0.028  -0.064
 -0.000  -0.042   0.001  -0.139   0.219  -0.177   0.170  -0.234   0.189  -0.004   0.006  -0.005  -0.009  -0.003  -0.015   0.041
  0.000   0.090  -0.002   0.219  -0.580   0.408  -0.234   0.640  -0.435   0.006  -0.017   0.011   0.029  -0.048   0.014  -0.087
 -0.001  -0.031   0.002  -0.177   0.408  -0.379   0.189  -0.435   0.426  -0.005   0.011  -0.011  -0.054   0.039  -0.031   0.069
 -0.000   0.002  -0.000   0.005  -0.005   0.004  -0.004   0.006  -0.005   0.000  -0.000   0.000  -0.000   0.001   0.001  -0.001
  0.000  -0.004   0.000  -0.005   0.016  -0.010   0.006  -0.017   0.011  -0.000   0.000  -0.000  -0.001   0.001   0.000   0.003
 -0.000   0.002  -0.000   0.004  -0.010   0.011  -0.005   0.011  -0.011   0.000  -0.000   0.000   0.001  -0.001   0.001  -0.002
 -0.000  -0.098   0.000   0.008  -0.027   0.050  -0.009   0.029  -0.054  -0.000  -0.001   0.001   1.994   0.012  -0.013   0.025
  0.000   0.130  -0.000   0.002   0.044  -0.036  -0.003  -0.048   0.039   0.001   0.001  -0.001   0.012   1.983   0.017  -0.040
 -0.000  -0.113   0.000   0.014  -0.013   0.028  -0.015   0.014  -0.031   0.001   0.000   0.001  -0.013   0.017   1.991   0.033
  0.001   0.247  -0.000  -0.038   0.080  -0.064   0.041  -0.087   0.069  -0.001   0.003  -0.002   0.025  -0.040   0.033   1.930
 -0.000  -0.076   0.000   0.036  -0.027   0.012  -0.039   0.030  -0.013   0.002  -0.001   0.000  -0.006   0.011  -0.012   0.023
 -0.000   0.010   0.000  -0.011   0.015  -0.016   0.012  -0.016   0.017  -0.000   0.000  -0.000  -0.010   0.001   0.002  -0.000
  0.000  -0.011  -0.000   0.014  -0.023   0.017  -0.016   0.025  -0.018   0.000  -0.001   0.000   0.001  -0.010  -0.001   0.002
 -0.000   0.008   0.000  -0.005   0.024  -0.011   0.006  -0.027   0.011  -0.000   0.001  -0.000   0.002  -0.001  -0.013  -0.002
  0.001  -0.021  -0.000   0.017  -0.045   0.039  -0.019   0.049  -0.043   0.000  -0.001   0.001  -0.000   0.002  -0.002  -0.008
 -0.000   0.005   0.000  -0.004   0.012  -0.014   0.004  -0.013   0.015  -0.000   0.000  -0.000  -0.000  -0.001   0.002  -0.001
 -0.000   0.001   0.000  -0.002   0.002  -0.002   0.002  -0.002   0.002  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.001  -0.000   0.002  -0.003   0.002  -0.002   0.003  -0.003   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.001   0.000  -0.001   0.004  -0.001   0.001  -0.004   0.002  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.003  -0.000   0.002  -0.007   0.006  -0.003   0.007  -0.006   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.001   0.000  -0.000   0.002  -0.002   0.001  -0.002   0.002  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.001   0.000   0.000  -0.005   0.006  -0.009   0.004  -0.006   0.007  -0.000   0.000  -0.000   0.003   0.001   0.002   0.000
  0.001  -0.003  -0.000   0.013  -0.017   0.016  -0.009   0.015  -0.013   0.000  -0.000   0.000  -0.005   0.002  -0.001   0.001
 -0.001   0.002   0.000  -0.007   0.014  -0.006   0.005  -0.011   0.007  -0.000   0.000  -0.000  -0.002  -0.006   0.001  -0.000
 -0.000   0.000   0.000  -0.004  -0.002  -0.008   0.003  -0.001   0.006  -0.000   0.000  -0.000  -0.002  -0.001  -0.004  -0.002
 -0.001   0.004   0.000  -0.007   0.027  -0.017   0.007  -0.022   0.015  -0.000   0.001  -0.000   0.001  -0.000   0.002  -0.006
  0.001  -0.002  -0.000   0.001  -0.013   0.015  -0.003   0.011  -0.011   0.000  -0.000   0.000  -0.000  -0.001  -0.001   0.002
 -0.000   0.000   0.000   0.003   0.001  -0.003  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.002  -0.001   0.000   0.001
 -0.000   0.000   0.000  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.002  -0.002   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   0.002  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.003  -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  -0.000  -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   0.001  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001
 -0.000  -0.611   0.001  -0.153   0.363  -0.255   0.167  -0.396   0.278  -0.005   0.011  -0.008  -0.069   0.107  -0.098   0.208
  0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.001  -0.001   0.001  -0.002
 -0.000  -0.153   0.000  -0.042   0.077  -0.058   0.043  -0.087   0.065  -0.001   0.002  -0.002  -0.045   0.070  -0.002   0.031
  0.001   0.363  -0.001   0.077  -0.190   0.130  -0.087   0.211  -0.147   0.002  -0.006   0.004   0.022  -0.057   0.088  -0.105
 -0.001  -0.255   0.000  -0.058   0.130  -0.105   0.065  -0.147   0.116  -0.002   0.004  -0.003  -0.042   0.028  -0.005   0.111
  0.000   0.167  -0.000   0.043  -0.087   0.065  -0.044   0.098  -0.073   0.001  -0.003   0.002   0.049  -0.076   0.002  -0.034
 -0.001  -0.396   0.001  -0.087   0.211  -0.147   0.098  -0.234   0.167  -0.003   0.007  -0.005  -0.024   0.062  -0.096   0.114
  0.001   0.278  -0.001   0.065  -0.147   0.116  -0.073   0.167  -0.127   0.002  -0.005   0.004   0.046  -0.031   0.006  -0.121
 -0.000  -0.005   0.000  -0.001   0.002  -0.002   0.001  -0.003   0.002  -0.000   0.000  -0.000  -0.002   0.003  -0.000   0.001
  0.000   0.011  -0.000   0.002  -0.006   0.004  -0.003   0.007  -0.005   0.000  -0.000   0.000   0.001  -0.002   0.003  -0.004
 -0.000  -0.008   0.000  -0.002   0.004  -0.003   0.002  -0.005   0.004  -0.000   0.000  -0.000  -0.002   0.001  -0.000   0.004
 -0.000  -0.069   0.001  -0.045   0.022  -0.042   0.049  -0.024   0.046  -0.002   0.001  -0.002  -0.002   0.010  -0.011   0.020
  0.000   0.107  -0.001   0.070  -0.057   0.028  -0.076   0.062  -0.031   0.003  -0.002   0.001   0.010  -0.011   0.016  -0.032
 -0.000  -0.098   0.001  -0.002   0.088  -0.005   0.002  -0.096   0.006  -0.000   0.003  -0.000  -0.011   0.016  -0.009   0.030
  0.001   0.208  -0.002   0.031  -0.105   0.111  -0.034   0.114  -0.121   0.001  -0.004   0.004   0.020  -0.032   0.030  -0.056
 -0.000  -0.064   0.000   0.009   0.023  -0.053  -0.010  -0.025   0.057   0.000   0.001  -0.002  -0.006   0.011  -0.009   0.018
 -0.000   0.005  -0.000   0.001  -0.002   0.002  -0.001   0.002  -0.002   0.000  -0.000   0.000  -0.004   0.002   0.003  -0.001
  0.000  -0.007   0.000  -0.002   0.004  -0.003   0.002  -0.004   0.003  -0.000   0.000  -0.000   0.002  -0.005  -0.001   0.004
 -0.000   0.007  -0.000   0.001  -0.004   0.002  -0.001   0.004  -0.002   0.000  -0.000   0.000   0.003  -0.001  -0.007  -0.003
  0.001  -0.014   0.000  -0.003   0.008  -0.006   0.003  -0.008   0.006  -0.000   0.000  -0.000  -0.001   0.004  -0.003   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   0.001  -0.003   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  -0.001  -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  -0.001  -0.000  -0.000   0.000
  0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001
 -0.001  -0.002   0.000  -0.000   0.001  -0.000   0.000  -0.001   0.001  -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   0.003  -0.000  -0.001  -0.002  -0.000  -0.001   0.002  -0.001   0.000  -0.000   0.000   0.004  -0.001   0.000  -0.001
 -0.001  -0.004   0.000   0.002   0.002  -0.000   0.001  -0.003   0.002  -0.000   0.000  -0.000  -0.005   0.004  -0.001   0.004
  0.001   0.003  -0.000  -0.002   0.001   0.002  -0.001   0.002  -0.001   0.000  -0.000   0.000  -0.000  -0.006   0.003  -0.001
  0.000   0.002  -0.000  -0.001  -0.003  -0.002  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.001  -0.002  -0.006  -0.003
  0.001   0.005  -0.000   0.002   0.001   0.001  -0.002   0.004  -0.003   0.000  -0.000   0.000   0.000  -0.001   0.005  -0.008
 -0.001  -0.003   0.000  -0.003   0.001   0.002   0.001  -0.002   0.002  -0.000   0.000  -0.000  -0.001  -0.001  -0.001   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  -0.002   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.001  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.001  -0.000
  0.000   0.000   0.000   0.000   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   0.001   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  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0058: real time      0.0058
    FORNL :  cpu time      0.2595: real time      0.2602
    STRESS:  cpu time      3.2918: real time      3.3009
    FORCOR:  cpu time      0.4185: real time      0.4196
    OFIELD:  cpu time      0.0002: real time      0.0750

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   962.05903   962.05903   962.05903
  Ewald   -1131.73655   465.16251 -2835.36861  1934.82145  -567.22246  1169.48615
  Hartree 22066.27656 23497.09419 20378.68029  1768.52838  -501.52140  1164.07932
  E(xc)   -4580.99297 -4581.19868 -4580.18778     0.33801    -0.16832     0.25345
  Local  -36289.42546-39320.66320-32897.73594 -3702.01799  1069.01120 -2339.02524
  n-local   424.53100   430.05010   416.15435    -3.17843    10.30409     3.43686
  augment  3760.75371  3761.49016  3761.95814     0.21120     0.37412     2.19157
  Kinetic 14788.56186 14786.05807 14794.43944     1.25544   -10.76883    -0.44824
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.02718     0.05219    -0.00109    -0.04193     0.00840    -0.02614
  in kB       0.01830     0.03514    -0.00073    -0.02824     0.00566    -0.01760
  external pressure =        0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2379.31
      direct lattice vectors                 reciprocal lattice vectors
    13.711654885  0.055847470  0.034060364     0.072760857  0.041946374 -0.000421612
    -6.812644637 11.817725579  0.040036825    -0.000342745  0.084422578 -0.000445920
     0.040183832  0.077541814 14.649506286    -0.000168234 -0.000328251  0.068263885

  length of vectors
    13.711810921 13.640834570 14.649766616     0.083987013  0.084424451  0.068264882


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.426E+03 0.151E+03 -.147E+04   -.428E+03 -.153E+03 0.148E+04   0.255E+01 0.217E+01 -.602E+01
   -.189E+03 0.154E+03 -.229E+03   0.192E+03 -.148E+03 0.230E+03   -.329E+01 -.603E+01 -.136E+01
   -.306E+03 0.318E+03 -.256E+02   0.311E+03 -.312E+03 0.270E+02   -.432E+01 -.660E+01 -.136E+01
   0.263E+03 -.123E+03 0.136E+03   -.268E+03 0.115E+03 -.138E+03   0.499E+01 0.771E+01 0.180E+01
   0.234E+03 -.174E+03 0.253E+03   -.238E+03 0.168E+03 -.254E+03   0.380E+01 0.570E+01 0.104E+01
   0.194E+03 -.217E+03 0.223E+03   -.196E+03 0.209E+03 -.221E+03   0.213E+01 0.749E+01 -.235E+01
   0.331E+03 -.955E+02 0.289E+03   -.334E+03 0.899E+02 -.287E+03   0.314E+01 0.567E+01 -.246E+01
   -.263E+03 0.792E+02 -.282E+03   0.266E+03 -.735E+02 0.279E+03   -.299E+01 -.565E+01 0.232E+01
   -.499E+03 0.190E+03 -.179E+02   0.505E+03 -.185E+03 0.161E+02   -.551E+01 -.542E+01 0.180E+01
   -.182E+03 -.131E+03 0.904E+02   0.181E+03 0.129E+03 -.895E+02   0.403E+00 0.177E+01 -.887E+00
   0.254E+03 -.437E+02 0.103E+03   -.254E+03 0.431E+02 -.103E+03   -.874E-01 0.532E+00 -.338E+00
   -.480E+02 0.179E+03 0.114E+03   0.442E+02 -.182E+03 -.117E+03   0.387E+01 0.307E+01 0.331E+01
   -.283E+03 0.338E+02 -.133E+03   0.283E+03 -.330E+02 0.132E+03   0.434E+00 -.832E+00 0.800E+00
   0.607E+02 -.196E+03 -.127E+03   -.567E+02 0.200E+03 0.131E+03   -.399E+01 -.318E+01 -.374E+01
   0.186E+03 0.139E+03 -.107E+03   -.185E+03 -.138E+03 0.106E+03   -.649E+00 -.130E+01 0.118E+01
   -.161E+03 0.264E+03 0.178E+03   0.156E+03 -.261E+03 -.181E+03   0.536E+01 -.299E+01 0.259E+01
   -.171E+03 -.203E+03 0.239E+03   0.175E+03 0.199E+03 -.231E+03   -.369E+01 0.343E+01 -.802E+01
   -.274E+03 -.131E+03 0.325E+03   0.276E+03 0.132E+03 -.319E+03   -.148E+01 -.673E+00 -.655E+01
   0.311E+02 0.355E+03 0.273E+03   -.330E+02 -.347E+03 -.275E+03   0.192E+01 -.815E+01 0.146E+01
   -.186E+02 -.300E+03 -.266E+03   0.200E+02 0.292E+03 0.267E+03   -.148E+01 0.821E+01 -.143E+01
   0.200E+03 0.120E+03 -.309E+03   -.203E+03 -.119E+03 0.302E+03   0.257E+01 -.842E+00 0.720E+01
   -.151E+02 -.498E+03 0.107E+02   0.201E+02 0.499E+03 -.696E+01   -.500E+01 -.845E+00 -.373E+01
   0.343E+03 0.180E+03 -.171E+03   -.347E+03 -.177E+03 0.163E+03   0.431E+01 -.326E+01 0.830E+01
   -.222E+02 -.102E+03 -.756E+02   0.226E+02 0.102E+03 0.759E+02   -.423E+00 -.380E+00 -.273E+00
   -.125E+02 -.117E+03 -.135E+03   0.128E+02 0.115E+03 0.140E+03   -.351E+00 0.158E+01 -.465E+01
   0.121E+03 0.333E+02 -.122E+03   -.124E+03 -.338E+02 0.119E+03   0.352E+01 0.441E+00 0.248E+01
   0.170E+03 0.715E+02 -.344E+02   -.172E+03 -.698E+02 0.305E+02   0.270E+01 -.179E+01 0.407E+01
   0.111E+03 -.952E+01 -.536E+02   -.110E+03 0.114E+02 0.508E+02   -.177E+01 -.193E+01 0.293E+01
   0.414E+02 -.195E+03 -.477E+02   -.408E+02 0.194E+03 0.517E+02   -.653E+00 0.834E+00 -.419E+01
   -.936E+02 0.698E+02 -.736E+02   0.931E+02 -.694E+02 0.733E+02   0.501E+00 -.416E+00 0.303E+00
   0.261E+02 0.135E+03 0.102E+03   -.271E+02 -.134E+03 -.106E+03   0.104E+01 -.861E+00 0.431E+01
   -.139E+03 0.851E+00 0.677E+02   0.141E+03 -.270E+01 -.637E+02   -.243E+01 0.194E+01 -.423E+01
   0.994E+01 0.140E+03 0.140E+03   -.104E+02 -.139E+03 -.145E+03   0.439E+00 -.132E+01 0.449E+01
   0.130E+02 0.938E+02 0.611E+02   -.132E+02 -.943E+02 -.616E+02   0.194E+00 0.560E+00 0.515E+00
   -.146E+03 -.517E+02 0.129E+03   0.149E+03 0.517E+02 -.127E+03   -.360E+01 -.557E-01 -.184E+01
   0.901E+02 -.617E+02 0.630E+02   -.895E+02 0.613E+02 -.629E+02   -.598E+00 0.398E+00 -.125E+00
   -.105E+03 0.542E+01 0.485E+02   0.104E+03 -.727E+01 -.457E+02   0.182E+01 0.194E+01 -.290E+01
   -.165E+03 0.177E+02 -.221E+03   0.168E+03 -.423E+02 0.236E+03   -.270E+01 0.247E+02 -.155E+02
   -.140E+03 0.489E+01 -.305E+03   0.141E+03 -.336E+02 0.321E+03   -.112E+01 0.288E+02 -.156E+02
   0.171E+03 -.140E+03 -.344E+03   -.163E+03 0.152E+03 0.369E+03   -.770E+01 -.124E+02 -.254E+02
   -.290E+03 -.418E+02 0.236E+03   0.312E+03 0.434E+02 -.243E+03   -.215E+02 -.163E+01 0.659E+01
   0.172E+03 -.171E+02 0.249E+03   -.177E+03 0.451E+02 -.262E+03   0.509E+01 -.281E+02 0.124E+02
   0.185E+03 -.203E+02 -.177E+03   -.175E+03 0.346E+02 0.197E+03   -.999E+01 -.144E+02 -.202E+02
   -.800E+02 -.132E+03 0.119E+03   0.107E+03 0.122E+03 -.120E+03   -.274E+02 0.100E+02 0.130E+01
   0.488E+02 -.204E+03 -.259E+03   -.282E+02 0.220E+03 0.281E+03   -.207E+02 -.152E+02 -.222E+02
   0.158E+03 -.204E+02 0.204E+03   -.161E+03 0.451E+02 -.219E+03   0.314E+01 -.247E+02 0.148E+02
   0.116E+03 0.147E+02 0.308E+03   -.116E+03 0.132E+02 -.323E+03   0.348E+00 -.280E+02 0.151E+02
   -.237E+02 -.432E+02 -.147E+03   0.287E+02 0.149E+02 0.159E+03   -.503E+01 0.284E+02 -.115E+02
   -.193E+03 0.235E+02 0.202E+03   0.212E+03 -.208E+02 -.203E+03   -.194E+02 -.271E+01 0.124E+01
   0.215E+03 -.124E+02 -.182E+03   -.234E+03 0.978E+01 0.183E+03   0.196E+02 0.263E+01 -.832E+00
   -.156E+03 0.168E+03 0.261E+03   0.145E+03 -.182E+03 -.282E+03   0.105E+02 0.140E+02 0.212E+02
   0.442E+02 -.813E+02 -.119E+02   -.601E+02 0.822E+02 0.151E+02   0.160E+02 -.952E+00 -.317E+01
   -.512E+02 0.199E+03 0.249E+03   0.302E+02 -.215E+03 -.270E+03   0.210E+02 0.159E+02 0.213E+02
   0.776E+02 0.130E+03 -.128E+03   -.104E+03 -.120E+03 0.130E+03   0.269E+02 -.103E+02 -.157E+01
   -.173E+03 0.119E+03 0.349E+03   0.165E+03 -.130E+03 -.374E+03   0.801E+01 0.110E+02 0.252E+02
   -.214E+03 -.278E+03 0.814E+02   0.209E+03 0.308E+03 -.729E+02   0.562E+01 -.301E+02 -.853E+01
   -.160E+03 -.296E+03 0.254E+02   0.152E+03 0.329E+03 -.199E+02   0.790E+01 -.328E+02 -.550E+01
   0.374E+03 -.611E+02 -.489E+02   -.401E+03 0.472E+02 0.630E+02   0.275E+02 0.139E+02 -.141E+02
   -.315E+03 0.296E+03 -.114E+03   0.328E+03 -.306E+03 0.125E+03   -.127E+02 0.108E+02 -.117E+02
   -.770E+02 -.348E+03 0.148E+03   0.619E+02 0.378E+03 -.148E+03   0.151E+02 -.299E+02 -.407E+00
   0.416E+03 -.172E+03 0.889E+01   -.443E+03 0.172E+03 0.734E+01   0.275E+02 -.321E+00 -.163E+02
   -.176E+03 0.220E+03 -.184E+03   0.185E+03 -.230E+03 0.195E+03   -.855E+01 0.979E+01 -.116E+02
   0.411E+03 -.197E+03 0.719E+02   -.443E+03 0.194E+03 -.625E+02   0.316E+02 0.329E+01 -.947E+01
   -.621E+02 0.289E+03 0.449E+02   0.833E+02 -.295E+03 -.299E+02   -.213E+02 0.546E+01 -.151E+02
   0.156E+03 -.357E+03 0.186E+03   -.166E+03 0.368E+03 -.198E+03   0.101E+02 -.111E+02 0.120E+02
   -.381E+03 0.202E+03 -.643E+02   0.411E+03 -.199E+03 0.530E+02   -.307E+02 -.258E+01 0.113E+02
   0.201E+03 -.236E+03 0.170E+03   -.210E+03 0.246E+03 -.182E+03   0.890E+01 -.101E+02 0.116E+02
   0.562E+02 -.264E+03 -.546E+02   -.771E+02 0.268E+03 0.395E+02   0.210E+02 -.494E+01 0.152E+02
   -.407E+03 0.296E+02 0.996E+01   0.434E+03 -.132E+02 -.206E+02   -.276E+02 -.165E+02 0.107E+02
   -.410E+03 0.248E+03 0.538E+01   0.438E+03 -.248E+03 -.200E+02   -.282E+02 -.267E+00 0.146E+02
   0.166E+03 0.312E+03 -.111E+03   -.152E+03 -.342E+03 0.111E+03   -.144E+02 0.298E+02 0.474E+00
   0.170E+03 0.270E+03 -.123E+03   -.162E+03 -.300E+03 0.117E+03   -.790E+01 0.307E+02 0.619E+01
   0.171E+03 0.321E+03 -.295E+02   -.164E+03 -.354E+03 0.233E+02   -.728E+01 0.332E+02 0.620E+01
   0.621E+02 -.135E+03 -.323E+03   -.402E+02 0.140E+03 0.347E+03   -.220E+02 -.541E+01 -.240E+02
   0.477E+02 -.218E+03 -.365E+03   -.241E+02 0.230E+03 0.386E+03   -.236E+02 -.121E+02 -.204E+02
   0.686E+02 0.956E+02 -.344E+03   -.799E+02 -.745E+02 0.361E+03   0.113E+02 -.212E+02 -.177E+02
   -.601E+02 0.263E+03 0.340E+03   0.365E+02 -.278E+03 -.364E+03   0.236E+02 0.148E+02 0.238E+02
   -.103E+03 -.103E+03 0.263E+03   0.117E+03 0.806E+02 -.277E+03   -.139E+02 0.227E+02 0.136E+02
   0.188E+03 0.158E+03 -.208E+03   -.202E+03 -.135E+03 0.221E+03   0.138E+02 -.228E+02 -.130E+02
   -.631E+02 0.126E+03 0.307E+03   0.419E+02 -.132E+03 -.332E+03   0.213E+02 0.620E+01 0.247E+02
   0.135E+03 0.123E+03 -.208E+03   -.154E+03 -.108E+03 0.220E+03   0.196E+02 -.151E+02 -.115E+02
   -.127E+03 -.120E+03 0.197E+03   0.147E+03 0.104E+03 -.208E+03   -.197E+02 0.152E+02 0.110E+02
   -.980E+02 -.105E+03 0.382E+03   0.109E+03 0.840E+02 -.404E+03   -.109E+02 0.206E+02 0.224E+02
   0.885E+02 -.411E+03 -.248E+03   -.660E+02 0.427E+03 0.271E+03   -.226E+02 -.159E+02 -.237E+02
   -.444E+02 0.247E+03 0.362E+03   0.206E+02 -.259E+03 -.382E+03   0.239E+02 0.114E+02 0.200E+02
   0.222E+03 -.956E+02 0.398E+03   -.234E+03 0.932E+02 -.420E+03   0.121E+02 0.232E+01 0.221E+02
   -.186E+03 0.687E+02 -.399E+03   0.196E+03 -.666E+02 0.418E+03   -.102E+02 -.202E+01 -.195E+02
   0.211E+03 -.730E+02 0.395E+03   -.220E+03 0.703E+02 -.414E+03   0.977E+01 0.274E+01 0.188E+02
   0.173E+03 -.106E+02 0.273E+03   -.169E+03 0.310E+02 -.296E+03   -.388E+01 -.204E+02 0.222E+02
   -.183E+03 0.154E+02 -.288E+03   0.179E+03 -.353E+02 0.310E+03   0.427E+01 0.200E+02 -.222E+02
   -.346E+03 0.205E+03 -.282E+03   0.359E+03 -.204E+03 0.302E+03   -.130E+02 -.662E+00 -.202E+02
   0.124E+03 -.243E+03 -.910E+02   -.129E+03 0.256E+03 0.705E+02   0.463E+01 -.135E+02 0.206E+02
   0.144E+03 -.270E+03 -.225E+03   -.150E+03 0.286E+03 0.217E+03   0.617E+01 -.162E+02 0.725E+01
   0.983E+02 0.278E+03 -.869E+02   -.989E+02 -.295E+03 0.614E+02   0.608E+00 0.171E+02 0.256E+02
   -.472E+03 0.252E+02 0.578E+02   0.495E+03 -.307E+02 -.649E+02   -.238E+02 0.550E+01 0.717E+01
   0.197E+03 0.374E+03 0.277E+02   -.203E+03 -.401E+03 -.510E+02   0.582E+01 0.264E+02 0.234E+02
   0.106E+03 0.275E+03 -.284E+02   -.106E+03 -.298E+03 0.526E+01   -.246E+00 0.228E+02 0.232E+02
   -.374E+03 0.677E+02 -.916E+02   0.399E+03 -.749E+02 0.731E+02   -.252E+02 0.726E+01 0.186E+02
   -.429E+03 -.113E+02 0.183E+03   0.444E+03 0.129E+02 -.191E+03   -.145E+02 -.164E+01 0.843E+01
   0.119E+03 -.352E+03 -.140E+03   -.118E+03 0.371E+03 0.131E+03   -.351E+00 -.188E+02 0.843E+01
   0.405E+03 -.882E+02 -.127E+03   -.424E+03 0.926E+02 0.134E+03   0.185E+02 -.438E+01 -.754E+01
   -.768E+02 0.310E+03 0.175E+03   0.767E+02 -.328E+03 -.167E+03   0.405E-01 0.176E+02 -.815E+01
   0.531E+03 -.477E+02 -.460E+02   -.555E+03 0.529E+02 0.536E+02   0.235E+02 -.524E+01 -.758E+01
   0.370E+03 -.566E+02 0.783E+02   -.395E+03 0.635E+02 -.601E+02   0.250E+02 -.694E+01 -.182E+02
   -.129E+03 0.237E+03 0.775E+02   0.132E+03 -.250E+03 -.573E+02   -.306E+01 0.134E+02 -.202E+02
   -.159E+03 0.332E+03 0.248E+03   0.166E+03 -.349E+03 -.241E+03   -.736E+01 0.172E+02 -.763E+01
   -.183E+03 -.307E+03 -.116E+02   0.188E+03 0.333E+03 0.354E+02   -.514E+01 -.261E+02 -.239E+02
   -.102E+03 -.289E+03 0.157E+02   0.102E+03 0.313E+03 0.690E+01   -.505E+00 -.239E+02 -.227E+02
   -.160E+03 -.272E+03 0.137E+03   0.162E+03 0.282E+03 -.112E+03   -.196E+01 -.105E+02 -.256E+02
 -----------------------------------------------------------------------------------------------
   0.301E+01 0.293E+01 -.738E+00   0.256E-12 0.341E-12 -.327E-12   -.311E+01 -.302E+01 0.462E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.44141      4.37902      8.39390        -0.015939      0.003665     -0.017927
      1.55418      5.24474     11.35155         0.003750     -0.003988     -0.010473
      8.43420      1.27287      6.43171         0.000223     -0.004537     -0.001017
     -1.50071     10.68255      8.27087         0.018386     -0.010558      0.007213
      5.37451      6.71139      3.32363        -0.006930     -0.027736     -0.000011
     -2.99888      8.01144      8.15965        -0.010288     -0.013239      0.002811
      3.75394      4.06661      3.39540        -0.001882     -0.003291      0.005693
      3.17401      7.87825     11.30120         0.003505      0.026969     -0.021336
      9.89488      3.97969      6.58565        -0.005617     -0.019662     -0.013058
     -3.64748     11.87033     13.16176        -0.010872      0.008124      0.000662
     -1.50836      2.76480     13.07067         0.001672     -0.003092     -0.002389
      5.37677      9.18247     13.19412        -0.005695     -0.003523      0.003547
      8.44292      9.18950      1.65504        -0.002291     -0.005158     -0.001843
      1.56822      2.76694      1.48082         0.034520      0.006950      0.001367
     10.58177      0.07535      1.54819         0.007186     -0.005782     -0.004895
     -1.49810      5.28729      8.21106         0.005283      0.010755      0.015933
      3.13227      7.86084      8.26267        -0.003360     -0.000170      0.004372
      9.94883      3.93111      3.37818        -0.004915      0.012713      0.000466
      5.28547      1.31366      3.43626        -0.019847     -0.011066      0.003415
      1.65135     10.63444     11.27519         0.003373     -0.002315     -0.004850
     -3.03287      8.04046     11.30657        -0.005434     -0.000217     -0.010945
      8.40101      6.69928      6.51888         0.007395      0.024874     -0.013383
      3.79505      4.09755      6.43811        -0.009023      0.005189      0.008741
     -1.50085      2.68542      1.62014         0.001182     -0.003321     -0.000603
     -1.43013     10.73610     11.39976        -0.004774      0.000862     -0.004752
     -1.46764      5.30226     11.41128        -0.002394      0.002057     -0.002433
      5.36164      1.30160      6.50284         0.008621      0.000378      0.017775
      5.38669      9.16223      1.67212        -0.003733      0.003071      0.002867
      5.36365      6.82195      6.43523         0.000331      0.004036     -0.000479
     -3.69411     11.80668      1.57404        -0.001742      0.004697     -0.001478
      1.53983      5.16630      8.23145        -0.003239     -0.001412      0.003538
      1.56481     10.65603      8.20144        -0.006485      0.003548     -0.013121
      8.37548      1.19965      3.31355         0.002646      0.004703      0.004602
      8.44082      9.24964     13.10852         0.003776     -0.000352     -0.000996
      8.40570      6.61996      3.27192         0.001539     -0.004513     -0.006208
     10.64488      0.14081     13.12980         0.000860      0.000407      0.003159
      1.55033      2.78982     13.01673         0.000355     -0.002675     -0.005251
     11.72078      1.31755      1.95704        -0.000773      0.000438      0.006094
     -1.88552      9.32900     11.71274         0.000900      0.002620      0.002929
      0.02821      5.49249     11.87584        -0.003439     -0.000748      0.000317
     -1.79239      6.96244      8.00695         0.001865      0.002110      0.003946
      1.93281      6.61381      7.97508        -0.001299      0.000485     -0.001122
      6.86795      1.52346      6.83241        -0.007999      0.003913      0.003556
      4.91384     10.88172     13.16617         0.009374      0.002159      0.008514
      6.79065      9.49159      2.16337         0.000834     -0.001202      0.001453
     -4.79232     10.62419     12.78267         0.001212      0.000087     -0.000416
      8.84639      2.60271      3.00566         0.000280     -0.005653     -0.003577
      4.98307      5.37068      6.67776         0.002331     -0.004585      0.004206
      4.93551      2.96881      3.40135         0.006327      0.004186      0.014251
      1.99139      8.97506     11.29157        -0.004513     -0.002832     -0.007608
      0.06589     10.43641      7.83851         0.007410      0.000404      0.001558
      8.63973      4.99636      6.87889        -0.003754     -0.004460      0.005947
      0.13837      2.44624     12.56059         0.000618      0.001790      0.000876
      2.04643      1.07491      1.53121        -0.005348      0.000848     -0.012253
      6.90659      6.47484      2.81245         0.005558      0.004084     -0.000161
     11.35762      3.76100      2.38848         0.001065      0.004482      0.001373
     -2.29809     11.78169     12.06824         0.000136      0.001544      0.000457
     -2.06225      4.18256     12.24739         0.002800      0.002839      0.002244
     11.13078      4.24808      7.53098         0.008698     -0.001691     -0.006615
      4.34148      7.78355      7.00572        -0.000798     -0.001749     -0.000086
      4.84434      0.26947      7.53201         0.000487      0.012567     -0.003026
      4.30034      8.18388     12.37736        -0.003904      0.007045      0.000425
      4.79757      8.03604      2.57103        -0.004457      0.003600      0.001068
      4.26525      0.31526      2.47232         0.002728      0.014926      0.010387
     -4.20618      7.72972      7.16009        -0.001690     -0.003167     -0.004104
      2.11718      3.89807     12.08356         0.002491     -0.003931     -0.002205
      2.62779      3.77548      2.31441         0.003837     -0.010980      0.003752
      2.68864     11.61969     12.23269         0.005787     -0.009160      0.000108
      9.00445      7.79949      2.52640        -0.007111     -0.003443      0.010464
      2.09842     11.70454      7.19360        -0.001324     -0.004802      0.005593
      2.55847      4.19676      7.66366         0.002207      0.003210     -0.001095
     -4.38459      8.17627     12.38262        -0.000255      0.000621      0.002647
      9.22350      0.14794      2.63139        -0.002956     -0.003549      0.001393
     -0.06287      2.81888      2.08400         0.000731      0.000472     -0.000176
      0.01110     10.95606     11.78771         0.005976      0.001067      0.003311
     -2.17940      6.58802     11.74011         0.006043     -0.003961     -0.002361
      0.15484      4.88628      7.70798         0.003853      0.001019     -0.001341
      2.30333      9.38196      7.94736         0.004039     -0.000238      0.003120
      4.62315      2.57763      6.73774        -0.001123      0.001432      0.003265
      7.01421      9.10463     12.61060        -0.000310     -0.001977      0.000831
      4.47215     10.34492      1.87028        -0.002095      0.000305     -0.003711
      2.46480      1.60368     12.83697         0.001166      0.001013      0.007956
      9.10393      5.35689      2.83431        -0.009003      0.004485     -0.011764
      6.74583      7.12000      6.96290         0.004441      0.002859     -0.000431
      6.93003      0.99846      2.93724        -0.005092     -0.000942     -0.000163
     -2.38969      9.50833      7.74488        -0.001788      0.000974     -0.002687
      2.47968      6.45061     11.73943         0.003282     -0.001448      0.002600
      4.46140      5.49052      2.96172        -0.003123     -0.001457     -0.001259
     11.24646      1.45819     12.65670         0.001475      0.000608     -0.004585
     -4.31033     10.49833      2.05532         0.000197      0.001691      0.004433
      9.33631      2.45521      6.92118         0.001111     -0.006781     -0.004681
     -1.60771      2.95662      0.12163        -0.001465     -0.004679     -0.000793
     -1.56404     10.98760      9.85581         0.002286     -0.002313      0.011097
     -1.46801      4.94164      9.95168         0.000740     -0.003540     -0.002227
      3.78010      7.72310      9.82028         0.003157     -0.003239      0.000866
      5.22280      0.72193      5.11616         0.001105     -0.003946     -0.003758
      5.39278      8.65568      0.24926         0.000113     -0.007975     -0.001601
     -3.13643     11.63595      0.15375         0.005750     -0.005554      0.001817
     10.27704      4.00196      5.03514        -0.008301      0.004829     -0.010828
      5.38461      7.09969      4.89523        -0.002479     -0.003719      0.001483
     -3.48650      8.14666      9.68152        -0.001608      0.003437      0.002384
      1.53555      4.89717      9.77263         0.001121      0.002244     -0.006467
      3.14800      4.22388      4.87453        -0.001277      0.002662      0.001108
     10.08694      0.30439     14.55247         0.000647      0.005770     -0.000742
      8.51323      8.98378     14.61158         0.001321      0.001592      0.007011
      8.52540      0.93649      4.85258        -0.003192      0.002851     -0.010274
      1.69256     11.21783      9.59286        -0.000055      0.005809      0.012779
      1.56050      3.31981     14.43405        -0.002733      0.010951      0.000546
      8.42857      6.85155      4.75880        -0.002379     -0.012697      0.005240
 -----------------------------------------------------------------------------------
    total drift:                               -0.093749     -0.087088     -0.276245


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1009.01872326 eV

  energy  without entropy=    -1009.01872326  energy(sigma->0) =    -1009.01872326
 
 d Force =-0.2030278E-06[-0.315E-05, 0.275E-05]  d Energy = 0.3455658E-05-0.366E-05
 d Force = 0.7776214E-02[ 0.778E-02, 0.778E-02]  d Ewald  = 0.8836385E-02-0.106E-02


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


    POTLOK:  cpu time      2.3315: real time      2.3386


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


 stress matrix after NEB project (eV)
      0.02718     -0.03906     -0.02614
     -0.04193      0.05219      0.00542
     -0.02567      0.00840     -0.00109
  FORCES: max atom, RMS     0.035239    0.011253
  FORCE total and by dimension    0.117488    0.034520
  Stress total and by dimension    0.090490    0.052185


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


    WAVPRE:  cpu time      0.0189: real time      0.0191
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0025: real time      0.0025

 real space projection operators:
  total allocation   :      45261.98 KBytes
  max/ min on nodes  :       1545.66        987.06

    ORTHCH:  cpu time      0.1811: real time      0.1817
    POTLOK:  cpu time      2.3023: real time      2.3083
    EDDIAG:  cpu time      0.5630: real time      0.5647
    CHARGE:  cpu time      0.1633: real time      0.1638
     LOOP+:  cpu time     27.3405: real time     27.4924


--------------------------------------- Ionic step       14  -------------------------------------------




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


    POTLOK:  cpu time      0.4473: real time      0.4486
    SETDIJ:  cpu time      1.8632: real time      1.8680
    TRIAL :  cpu time      1.9546: real time      1.9611
    CORREC:  cpu time      3.2833: real time      3.2917
    CHARGE:  cpu time      0.1527: real time      0.1532
    --------------------------------------------
      LOOP:  cpu time      7.7087: real time      7.7302

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2699191E-05  (-0.4075356E-06)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3580012 magnetization      -0.0455242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05901029
  Ewald energy   TEWEN  =     -3501.60018805
  -Hartree energ DENC   =    -65942.01492866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48552678
  PAW double counting   =     84554.48373823   -91988.67565560
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.03306938
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01872480 eV

  energy without entropy =    -1009.01872480  energy(sigma->0) =    -1009.01872480


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




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


    POTLOK:  cpu time      0.4481: real time      0.4493
    SETDIJ:  cpu time      1.8443: real time      1.8489
    TRIAL :  cpu time      1.8657: real time      1.8710
    CORREC:  cpu time      3.2155: real time      3.2240
    EDDIAG:  cpu time      0.5226: real time      0.5240
    CHARGE:  cpu time      0.1771: real time      0.1776
    --------------------------------------------
      LOOP:  cpu time      8.0747: real time      8.0963

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2054730E-06  (-0.2547553E-06)
 number of electron     770.9999956 magnetization      -1.0000001
 augmentation part      164.3580117 magnetization      -0.0455268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.05901029
  Ewald energy   TEWEN  =     -3501.60018805
  -Hartree energ DENC   =    -65942.03084196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.48611970
  PAW double counting   =     84554.50061560   -91988.70021154
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21882.01007023
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1009.01872459 eV

  energy without entropy =    -1009.01872459  energy(sigma->0) =    -1009.01872459


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


  average scaling for gradient   0.8698


 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 -85.7402       2 -53.8087       3 -54.3161       4 -54.2212       5 -53.8604
       6 -51.8356       7 -51.9711       8 -51.9432       9 -52.2103      10-105.9926
      11-105.8874      12-105.3784      13-105.9146      14-105.4160      15-106.0225
      16-104.8971      17-105.6395      18-105.5148      19-105.6941      20-105.6470
      21-105.3563      22-105.2377      23-105.6632      24 -84.9546      25 -85.4713
      26 -85.1988      27 -86.0770      28 -85.4226      29 -85.3131      30 -85.0319
      31 -85.2312      32 -86.0701      33 -85.5807      34 -84.8821      35 -85.3315
      36 -85.0018      37 -85.4134      38-125.3539      39-125.4726      40-126.2016
      41-123.6083      42-125.3963      43-126.8875      44-125.2147      45-125.5773
      46-125.2881      47-125.6306      48-125.4714      49-124.0023      50-123.9557
      51-126.8481      52-124.5786      53-125.5583      54-125.2566      55-126.3188
      56-125.1594      57-125.5464      58-125.3420      59-123.7523      60-125.4145
      61-126.7567      62-123.8174      63-126.2717      64-125.3452      65-123.6685
      66-126.2357      67-123.8345      68-125.3100      69-125.4458      70-126.7912
      71-125.3504      72-125.0391      73-125.6466      74-125.1014      75-125.4820
      76-125.3130      77-125.0796      78-125.9426      79-125.9398      80-125.0336
      81-125.6656      82-125.6420      83-125.3798      84-125.2233      85-125.5930
      86-125.1532      87-125.0387      88-125.0961      89-125.2429      90-125.2886
      91-125.3946      92-125.3401      93-126.5835      94-125.1784      95-123.8200
      96-125.9241      97-125.4306      98-125.3229      99-124.0124     100-126.3278
     101-123.7249     102-126.2667     103-123.8236     104-125.3185     105-125.3009
     106-126.6762     107-125.9150     108-125.4434     109-125.3885
 
 
 
 E-fermi :   1.6800     XC(G=0):  -6.5023     alpha+bet : -5.9105

 Fermi energy:         1.6799605238

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2660      1.00000
      2    -140.1670      1.00000
      3    -139.8055      1.00000
      4    -139.7529      1.00000
      5    -138.1497      1.00000
      6    -137.9062      1.00000
      7    -137.8771      1.00000
      8    -137.7705      1.00000
      9    -112.9956      1.00000
     10    -106.8465      1.00000
     11    -106.8172      1.00000
     12    -106.7385      1.00000
     13    -106.7111      1.00000
     14    -106.5162      1.00000
     15    -106.4872      1.00000
     16    -106.4707      1.00000
     17    -106.4640      1.00000
     18    -106.3401      1.00000
     19    -106.2381      1.00000
     20    -106.2019      1.00000
     21    -106.1794      1.00000
     22    -106.0613      1.00000
     23    -105.7221      1.00000
     24     -94.5157      1.00000
     25     -94.4939      1.00000
     26     -94.4393      1.00000
     27     -94.4194      1.00000
     28     -94.4006      1.00000
     29     -94.3365      1.00000
     30     -94.0474      1.00000
     31     -94.0349      1.00000
     32     -93.9958      1.00000
     33     -93.9853      1.00000
     34     -93.9852      1.00000
     35     -93.9332      1.00000
     36     -92.4027      1.00000
     37     -92.3593      1.00000
     38     -92.3290      1.00000
     39     -92.1550      1.00000
     40     -92.1241      1.00000
     41     -92.1122      1.00000
     42     -92.0968      1.00000
     43     -92.0834      1.00000
     44     -92.0723      1.00000
     45     -92.0290      1.00000
     46     -91.9676      1.00000
     47     -91.9621      1.00000
     48     -68.9323      1.00000
     49     -68.8834      1.00000
     50     -68.8639      1.00000
     51     -66.5866      1.00000
     52     -66.5752      1.00000
     53     -66.5650      1.00000
     54     -66.5565      1.00000
     55     -66.5448      1.00000
     56     -66.5368      1.00000
     57     -66.4803      1.00000
     58     -66.4697      1.00000
     59     -66.4523      1.00000
     60     -66.4519      1.00000
     61     -66.4447      1.00000
     62     -66.4236      1.00000
     63     -66.2722      1.00000
     64     -66.2484      1.00000
     65     -66.2379      1.00000
     66     -66.2291      1.00000
     67     -66.2278      1.00000
     68     -66.2170      1.00000
     69     -66.2154      1.00000
     70     -66.2045      1.00000
     71     -66.2013      1.00000
     72     -66.1802      1.00000
     73     -66.1687      1.00000
     74     -66.1552      1.00000
     75     -66.0948      1.00000
     76     -66.0745      1.00000
     77     -66.0348      1.00000
     78     -65.9927      1.00000
     79     -65.9767      1.00000
     80     -65.9604      1.00000
     81     -65.9390      1.00000
     82     -65.9349      1.00000
     83     -65.9328      1.00000
     84     -65.9137      1.00000
     85     -65.8925      1.00000
     86     -65.8757      1.00000
     87     -65.8265      1.00000
     88     -65.7922      1.00000
     89     -65.7513      1.00000
     90     -65.4891      1.00000
     91     -65.4496      1.00000
     92     -65.4106      1.00000
     93     -25.6713      1.00000
     94     -25.3487      1.00000
     95     -25.0011      1.00000
     96     -24.9780      1.00000
     97     -24.9272      1.00000
     98     -24.8556      1.00000
     99     -24.7062      1.00000
    100     -24.6367      1.00000
    101     -24.5979      1.00000
    102     -24.4956      1.00000
    103     -24.3089      1.00000
    104     -24.2907      1.00000
    105     -24.2175      1.00000
    106     -24.1625      1.00000
    107     -23.9336      1.00000
    108     -23.3469      1.00000
    109     -23.3158      1.00000
    110     -23.1759      1.00000
    111     -23.1102      1.00000
    112     -22.9299      1.00000
    113     -22.9148      1.00000
    114     -22.8252      1.00000
    115     -22.6539      1.00000
    116     -22.6490      1.00000
    117     -22.5998      1.00000
    118     -22.5471      1.00000
    119     -22.5323      1.00000
    120     -22.4441      1.00000
    121     -22.3907      1.00000
    122     -22.3374      1.00000
    123     -22.3105      1.00000
    124     -22.2763      1.00000
    125     -22.2652      1.00000
    126     -22.2253      1.00000
    127     -22.1788      1.00000
    128     -22.1691      1.00000
    129     -22.1318      1.00000
    130     -22.1032      1.00000
    131     -22.0988      1.00000
    132     -22.0297      1.00000
    133     -22.0253      1.00000
    134     -22.0016      1.00000
    135     -21.9794      1.00000
    136     -21.9531      1.00000
    137     -21.9351      1.00000
    138     -21.9158      1.00000
    139     -21.9083      1.00000
    140     -21.8966      1.00000
    141     -21.8906      1.00000
    142     -21.8692      1.00000
    143     -21.8518      1.00000
    144     -21.8225      1.00000
    145     -21.7952      1.00000
    146     -21.7708      1.00000
    147     -21.7572      1.00000
    148     -21.7530      1.00000
    149     -21.7355      1.00000
    150     -21.7118      1.00000
    151     -21.6734      1.00000
    152     -21.6342      1.00000
    153     -21.0344      1.00000
    154     -20.7732      1.00000
    155     -20.7447      1.00000
    156     -20.5759      1.00000
    157     -20.3351      1.00000
    158     -20.0664      1.00000
    159     -20.0550      1.00000
    160     -20.0346      1.00000
    161     -20.0169      1.00000
    162     -20.0030      1.00000
    163     -19.8614      1.00000
    164     -19.7322      1.00000
    165     -14.1156      1.00000
    166     -13.3033      1.00000
    167     -13.2616      1.00000
    168     -13.1748      1.00000
    169     -13.0261      1.00000
    170     -12.5990      1.00000
    171     -12.1871      1.00000
    172     -12.1776      1.00000
    173     -12.0940      1.00000
    174     -12.0453      1.00000
    175     -11.8322      1.00000
    176     -11.7789      1.00000
    177     -11.7564      1.00000
    178     -11.5197      1.00000
    179     -11.3883      1.00000
    180     -10.8248      1.00000
    181     -10.8172      1.00000
    182     -10.7617      1.00000
    183     -10.7087      1.00000
    184     -10.4514      1.00000
    185     -10.2986      1.00000
    186     -10.2481      1.00000
    187     -10.1805      1.00000
    188     -10.1590      1.00000
    189     -10.0993      1.00000
    190     -10.0194      1.00000
    191      -9.9279      1.00000
    192      -9.8917      1.00000
    193      -9.8096      1.00000
    194      -9.7708      1.00000
    195      -9.6869      1.00000
    196      -9.6535      1.00000
    197      -9.5439      1.00000
    198      -9.5014      1.00000
    199      -9.4124      1.00000
    200      -9.3650      1.00000
    201      -9.3255      1.00000
    202      -9.2752      1.00000
    203      -9.1322      1.00000
    204      -9.1219      1.00000
    205      -9.0748      1.00000
    206      -9.0537      1.00000
    207      -8.9791      1.00000
    208      -8.9256      1.00000
    209      -8.8962      1.00000
    210      -8.8776      1.00000
    211      -8.8590      1.00000
    212      -8.8082      1.00000
    213      -8.7894      1.00000
    214      -8.7720      1.00000
    215      -8.7266      1.00000
    216      -8.6556      1.00000
    217      -8.6117      1.00000
    218      -8.5780      1.00000
    219      -8.5178      1.00000
    220      -8.4833      1.00000
    221      -8.4237      1.00000
    222      -8.3989      1.00000
    223      -8.2898      1.00000
    224      -8.2195      1.00000
    225      -7.9729      1.00000
    226      -7.7843      1.00000
    227      -7.6326      1.00000
    228      -7.6018      1.00000
    229      -7.4534      1.00000
    230      -7.4282      1.00000
    231      -7.3783      1.00000
    232      -7.2501      1.00000
    233      -7.1704      1.00000
    234      -7.1265      1.00000
    235      -7.0620      1.00000
    236      -7.0382      1.00000
    237      -6.9915      1.00000
    238      -6.9509      1.00000
    239      -6.8561      1.00000
    240      -6.8270      1.00000
    241      -6.7817      1.00000
    242      -6.7323      1.00000
    243      -6.6771      1.00000
    244      -6.6345      1.00000
    245      -6.6095      1.00000
    246      -6.5787      1.00000
    247      -6.5670      1.00000
    248      -6.5611      1.00000
    249      -6.5362      1.00000
    250      -6.5025      1.00000
    251      -6.4850      1.00000
    252      -6.4708      1.00000
    253      -6.4544      1.00000
    254      -6.4365      1.00000
    255      -6.3857      1.00000
    256      -6.3786      1.00000
    257      -6.3492      1.00000
    258      -6.3088      1.00000
    259      -6.3033      1.00000
    260      -6.2721      1.00000
    261      -6.2523      1.00000
    262      -6.2166      1.00000
    263      -6.2098      1.00000
    264      -6.1113      1.00000
    265      -6.0896      1.00000
    266      -6.0515      1.00000
    267      -5.9661      1.00000
    268      -5.8959      1.00000
    269      -5.8627      1.00000
    270      -5.8481      1.00000
    271      -5.8317      1.00000
    272      -5.8164      1.00000
    273      -5.8096      1.00000
    274      -5.7801      1.00000
    275      -5.7355      1.00000
    276      -5.6898      1.00000
    277      -5.6760      1.00000
    278      -5.5657      1.00000
    279      -5.5542      1.00000
    280      -5.5097      1.00000
    281      -5.4985      1.00000
    282      -5.4664      1.00000
    283      -5.4181      1.00000
    284      -5.4107      1.00000
    285      -5.3676      1.00000
    286      -5.3590      1.00000
    287      -5.3522      1.00000
    288      -5.3448      1.00000
    289      -5.3263      1.00000
    290      -5.3102      1.00000
    291      -5.2816      1.00000
    292      -5.2450      1.00000
    293      -5.2190      1.00000
    294      -5.2049      1.00000
    295      -5.1757      1.00000
    296      -5.1501      1.00000
    297      -5.1460      1.00000
    298      -5.1215      1.00000
    299      -5.1109      1.00000
    300      -5.0988      1.00000
    301      -5.0865      1.00000
    302      -5.0728      1.00000
    303      -5.0602      1.00000
    304      -5.0540      1.00000
    305      -5.0291      1.00000
    306      -4.9810      1.00000
    307      -4.9778      1.00000
    308      -4.9616      1.00000
    309      -4.9259      1.00000
    310      -4.8930      1.00000
    311      -4.8648      1.00000
    312      -4.7377      1.00000
    313      -4.7281      1.00000
    314      -4.6949      1.00000
    315      -4.6825      1.00000
    316      -4.6579      1.00000
    317      -4.6535      1.00000
    318      -4.6149      1.00000
    319      -4.5813      1.00000
    320      -4.5116      1.00000
    321      -4.4827      1.00000
    322      -4.3894      1.00000
    323      -4.3713      1.00000
    324      -4.3378      1.00000
    325      -4.3289      1.00000
    326      -4.2990      1.00000
    327      -4.2795      1.00000
    328      -4.2407      1.00000
    329      -4.2346      1.00000
    330      -4.1956      1.00000
    331      -4.1876      1.00000
    332      -4.1455      1.00000
    333      -4.1222      1.00000
    334      -4.1036      1.00000
    335      -4.0824      1.00000
    336      -4.0641      1.00000
    337      -4.0453      1.00000
    338      -4.0366      1.00000
    339      -4.0144      1.00000
    340      -3.9849      1.00000
    341      -3.9711      1.00000
    342      -3.9624      1.00000
    343      -3.9399      1.00000
    344      -3.9250      1.00000
    345      -3.8983      1.00000
    346      -3.8795      1.00000
    347      -3.8726      1.00000
    348      -3.8354      1.00000
    349      -3.8253      1.00000
    350      -3.7934      1.00000
    351      -3.7735      1.00000
    352      -3.7508      1.00000
    353      -3.7225      1.00000
    354      -3.7189      1.00000
    355      -3.6916      1.00000
    356      -3.6441      1.00000
    357      -3.6289      1.00000
    358      -3.5991      1.00000
    359      -3.5770      1.00000
    360      -3.5174      1.00000
    361      -3.4627      1.00000
    362      -3.4472      1.00000
    363      -3.4073      1.00000
    364      -3.3746      1.00000
    365      -3.3683      1.00000
    366      -3.3304      1.00000
    367      -3.3009      1.00000
    368      -3.2851      1.00000
    369      -3.2405      1.00000
    370      -3.0661      1.00000
    371      -2.8934      1.00000
    372      -2.8591      1.00000
    373      -2.8206      1.00000
    374      -2.7930      1.00000
    375      -2.7798      1.00000
    376      -2.7081      1.00000
    377      -2.6350      1.00000
    378      -2.6072      1.00000
    379      -2.5673      1.00000
    380      -2.3079      1.00000
    381       0.5088      1.00000
    382       0.5303      1.00000
    383       0.5372      1.00000
    384       0.5845      1.00000
    385       0.8030      1.00000
    386       2.7819      0.00000
    387       3.5026      0.00000
    388       4.0770      0.00000
    389       4.1394      0.00000
    390       4.5245      0.00000
    391       4.5895      0.00000
    392       4.6910      0.00000
    393       4.7693      0.00000
    394       4.9257      0.00000
    395       5.0593      0.00000
    396       5.2166      0.00000
    397       5.3201      0.00000
    398       5.3441      0.00000
    399       5.3880      0.00000
    400       5.4347      0.00000
    401       5.4939      0.00000
    402       5.5138      0.00000
    403       5.5338      0.00000
    404       5.6230      0.00000
    405       5.6440      0.00000
    406       5.7176      0.00000
    407       5.9395      0.00000
    408       6.0264      0.00000
    409       6.0842      0.00000
    410       6.1839      0.00000
    411       6.2282      0.00000
    412       6.2760      0.00000
    413       6.3118      0.00000
    414       6.3499      0.00000
    415       6.3661      0.00000
    416       6.4052      0.00000
    417       6.4651      0.00000
    418       6.5242      0.00000
    419       6.5795      0.00000
    420       6.5910      0.00000
    421       6.6538      0.00000
    422       6.7054      0.00000
    423       6.7149      0.00000
    424       6.7512      0.00000
    425       6.7558      0.00000
    426       6.7599      0.00000
    427       6.7851      0.00000
    428       6.8371      0.00000
    429       6.8524      0.00000
    430       6.8675      0.00000
    431       6.8886      0.00000
    432       6.9038      0.00000
    433       6.9153      0.00000
    434       6.9504      0.00000
    435       6.9692      0.00000
    436       6.9906      0.00000
    437       7.0109      0.00000
    438       7.0737      0.00000
    439       7.0861      0.00000
    440       7.1023      0.00000
    441       7.1193      0.00000
    442       7.1385      0.00000
    443       7.1717      0.00000
    444       7.2092      0.00000
    445       7.2396      0.00000
    446       7.2937      0.00000
    447       7.3066      0.00000
    448       7.3281      0.00000
    449       7.3839      0.00000
    450       7.4180      0.00000
    451       7.4496      0.00000
    452       7.4702      0.00000
    453       7.4924      0.00000
    454       7.5195      0.00000
    455       7.5515      0.00000
    456       7.5779      0.00000
    457       7.6066      0.00000
    458       7.6264      0.00000
    459       7.6731      0.00000
    460       7.6862      0.00000
    461       7.7040      0.00000
    462       7.7142      0.00000
    463       7.7331      0.00000
    464       7.7545      0.00000
    465       7.7713      0.00000
    466       7.8026      0.00000
    467       7.8383      0.00000
    468       7.8606      0.00000
    469       7.8950      0.00000
    470       7.9190      0.00000
    471       7.9416      0.00000
    472       7.9703      0.00000
    473       8.0465      0.00000
    474       8.0630      0.00000
    475       8.0823      0.00000
    476       8.1187      0.00000
    477       8.1338      0.00000
    478       8.1400      0.00000
    479       8.2133      0.00000
    480       8.2238      0.00000
    481       8.2450      0.00000
    482       8.2854      0.00000
    483       8.3170      0.00000
    484       8.3493      0.00000
    485       8.3705      0.00000
    486       8.4159      0.00000
    487       8.4847      0.00000
    488       8.5034      0.00000
    489       8.5177      0.00000
    490       8.5483      0.00000
    491       8.6351      0.00000
    492       8.6635      0.00000
    493       8.6879      0.00000
    494       8.7150      0.00000
    495       8.7607      0.00000
    496       8.8192      0.00000
    497       8.8522      0.00000
    498       8.8744      0.00000
    499       8.9130      0.00000
    500       8.9483      0.00000
    501       8.9803      0.00000
    502       9.0174      0.00000
    503       9.0699      0.00000
    504       9.0826      0.00000
    505       9.1012      0.00000
    506       9.1961      0.00000
    507       9.2286      0.00000
    508       9.2450      0.00000
    509       9.3013      0.00000
    510       9.3195      0.00000
    511       9.3823      0.00000
    512       9.4275      0.00000
    513       9.4960      0.00000
    514       9.5474      0.00000
    515       9.5787      0.00000
    516       9.6510      0.00000
    517       9.7427      0.00000
    518       9.7768      0.00000
    519       9.8659      0.00000
    520      10.0069      0.00000
 Fermi energy:         1.6799605238

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.2659      1.00000
      2    -140.1669      1.00000
      3    -139.8052      1.00000
      4    -139.7539      1.00000
      5    -138.1498      1.00000
      6    -137.9060      1.00000
      7    -137.8776      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
-79.929  15.854 -16.199   0.009  -0.009   0.027   0.009  -0.009
 15.854   3.755  -6.503  -0.001   0.002  -0.005  -0.001   0.003
-16.199  -6.503  15.853   0.015  -0.036   0.029   0.008  -0.020
  0.009  -0.001   0.015 -72.579   0.002  -0.001 -63.298  -0.004
 -0.009   0.002  -0.036   0.002 -72.572   0.008  -0.004 -63.281
  0.027  -0.005   0.029  -0.001   0.008 -72.573   0.003  -0.003
  0.009  -0.001   0.008 -63.298  -0.004   0.003 -55.253  -0.007
 -0.009   0.003  -0.020  -0.004 -63.281  -0.003  -0.007 -55.231
  0.025  -0.005   0.017   0.003  -0.003 -63.287   0.005  -0.010
  0.009  -0.000  -0.017   8.993   0.050  -0.036   5.378   0.055
 -0.019  -0.003   0.046   0.050   8.891   0.098   0.055   5.264
  0.026   0.001  -0.031  -0.036   0.098   8.937  -0.040   0.108
  0.002   0.019  -0.020   0.008  -0.007   0.006   0.005  -0.006
 -0.002  -0.026   0.030   0.012   0.007  -0.007   0.013   0.006
  0.006   0.023  -0.027   0.004   0.011   0.003   0.004   0.013
  0.001  -0.051   0.059  -0.007   0.022   0.001  -0.006   0.018
  0.005   0.015  -0.018   0.006  -0.006   0.010   0.007  -0.005
  0.028  -0.009  -0.047  -0.009   0.004  -0.003  -0.009   0.003
 -0.039   0.013   0.059  -0.004  -0.006   0.004  -0.002  -0.005
  0.030  -0.011  -0.052  -0.002  -0.003   0.001  -0.001  -0.001
 -0.079   0.026   0.117   0.004  -0.018   0.002   0.003  -0.015
  0.019  -0.007  -0.034  -0.001   0.003  -0.011   0.000   0.002
 -0.055  -0.026   0.013   0.025  -0.005   0.011   0.024  -0.004
  0.076   0.034  -0.017  -0.028   0.017  -0.005  -0.028   0.016
 -0.064  -0.030   0.016  -0.004  -0.033  -0.009  -0.004  -0.033
  0.150   0.066  -0.033  -0.005   0.036  -0.034  -0.004   0.033
 -0.042  -0.020   0.010  -0.012  -0.003   0.027  -0.012  -0.002
  0.003   0.001  -0.003   0.009  -0.007   0.013   0.007  -0.005
 -0.002  -0.002  -0.002  -0.023   0.024  -0.021  -0.016   0.017
  0.001   0.001   0.002   0.015  -0.024   0.007   0.011  -0.017
  0.001   0.000  -0.001   0.007   0.010   0.014   0.005   0.007
  0.003   0.003   0.004   0.007  -0.044   0.024   0.005  -0.031
 -0.002  -0.002  -0.001   0.005   0.018  -0.027   0.004   0.013
  0.000   0.000   0.001  -0.008  -0.002   0.009  -0.006  -0.001
 -0.006  -0.002  -0.003  -0.013   0.020  -0.019  -0.016   0.019
  0.005  -0.002   0.004   0.026  -0.054   0.042   0.035  -0.055
 -0.003   0.002  -0.003  -0.022   0.044  -0.025  -0.027   0.049
 -0.001   0.000  -0.002  -0.005  -0.004  -0.010  -0.009  -0.010
 -0.006   0.003  -0.006  -0.025   0.079  -0.056  -0.023   0.088
  0.005  -0.001   0.004   0.007  -0.043   0.039   0.001  -0.044
 -0.000   0.001  -0.000   0.004   0.005  -0.012   0.009   0.005
 pseudopotential strength for first ion, spin component:           2
-79.961  15.891 -16.199   0.003   0.010   0.014   0.002   0.010
 15.891   3.733  -6.566   0.002  -0.009   0.003   0.003  -0.009
-16.199  -6.566  15.478  -0.003   0.011  -0.004  -0.000   0.004
  0.003   0.002  -0.003 -72.683  -0.013  -0.002 -63.379  -0.012
  0.010  -0.009   0.011  -0.013 -72.659  -0.008  -0.012 -63.356
  0.014   0.003  -0.004  -0.002  -0.008 -72.661  -0.001  -0.008
  0.002   0.003  -0.000 -63.379  -0.012  -0.001 -55.318  -0.011
  0.010  -0.009   0.004  -0.012 -63.356  -0.008  -0.011 -55.299
  0.012   0.004  -0.001  -0.001  -0.008 -63.359  -0.000  -0.007
 -0.012  -0.007   0.022   8.916  -0.002  -0.007   5.298   0.002
  0.038   0.015  -0.045  -0.002   8.921   0.002   0.002   5.294
 -0.014  -0.012   0.031  -0.007   0.002   8.923  -0.009   0.010
 -0.000   0.004   0.010   0.007   0.000   0.000   0.007  -0.001
 -0.016  -0.000  -0.020   0.017  -0.002   0.000   0.014   0.000
  0.010   0.001   0.017  -0.000   0.018  -0.005   0.000   0.014
 -0.012  -0.003  -0.037   0.000   0.005   0.016  -0.001   0.007
  0.013  -0.001   0.013   0.002  -0.000   0.006   0.002  -0.001
  0.014   0.001  -0.032  -0.002  -0.007   0.007  -0.000  -0.005
 -0.001  -0.005   0.043  -0.017   0.010  -0.007  -0.018   0.009
  0.004   0.004  -0.034   0.003  -0.022   0.009   0.001  -0.021
 -0.018  -0.008   0.080  -0.007   0.014  -0.028  -0.005   0.011
 -0.003   0.004  -0.024   0.002  -0.005  -0.000  -0.000  -0.004
 -0.021  -0.014   0.005  -0.007   0.011  -0.016  -0.008   0.011
  0.011   0.018  -0.009   0.022  -0.019   0.011   0.020  -0.019
 -0.012  -0.015   0.006  -0.003   0.029  -0.008  -0.003   0.028
  0.034   0.034  -0.014   0.011  -0.031   0.039   0.011  -0.032
 -0.003  -0.010   0.005  -0.002   0.009  -0.010  -0.002   0.009
  0.004   0.001  -0.011   0.003   0.002   0.003   0.002   0.001
 -0.006  -0.000   0.017  -0.005  -0.001  -0.001  -0.003  -0.002
  0.004   0.000  -0.011   0.003  -0.002  -0.003   0.002  -0.000
  0.001   0.000  -0.003   0.004   0.004   0.005   0.002   0.003
  0.007   0.000  -0.022  -0.003  -0.002  -0.001  -0.002   0.001
 -0.005  -0.000   0.014   0.005  -0.001  -0.004   0.003  -0.001
  0.000   0.000  -0.001  -0.004   0.000   0.003  -0.002   0.000
 -0.006  -0.006  -0.000  -0.008  -0.011  -0.000  -0.008  -0.009
  0.005   0.007   0.002   0.009   0.021  -0.006   0.011   0.016
 -0.003  -0.005  -0.001  -0.008  -0.004   0.017  -0.009  -0.001
 -0.001  -0.002   0.000  -0.011  -0.016  -0.014  -0.011  -0.015
 -0.006  -0.009  -0.002   0.017  -0.015   0.019   0.015  -0.008
  0.005   0.006   0.001  -0.021   0.012   0.002  -0.019   0.009
 -0.000  -0.001   0.000   0.009  -0.003  -0.008   0.009  -0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.005   0.005   0.000  -0.000   0.001  -0.000   0.000  -0.001  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001
  0.005   1.100  -0.001   0.039  -0.084   0.029  -0.042   0.090  -0.031   0.002  -0.004   0.002  -0.098   0.130  -0.113   0.247
  0.005  -0.001   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  -0.000
  0.000   0.039  -0.001   2.114  -0.205   0.166  -0.139   0.219  -0.177   0.005  -0.005   0.004   0.008   0.002   0.014  -0.038
 -0.000  -0.084   0.002  -0.205   2.528  -0.382   0.219  -0.580   0.408  -0.005   0.016  -0.010  -0.027   0.044  -0.013   0.080
  0.001   0.029  -0.002   0.166  -0.382   2.339  -0.177   0.408  -0.379   0.004  -0.010   0.011   0.050  -0.036   0.028  -0.064
 -0.000  -0.042   0.001  -0.139   0.219  -0.177   0.170  -0.234   0.189  -0.004   0.006  -0.005  -0.009  -0.003  -0.015   0.041
  0.000   0.090  -0.002   0.219  -0.580   0.408  -0.234   0.640  -0.435   0.006  -0.017   0.011   0.029  -0.048   0.014  -0.087
 -0.001  -0.031   0.002  -0.177   0.408  -0.379   0.189  -0.435   0.426  -0.005   0.011  -0.011  -0.054   0.039  -0.031   0.069
 -0.000   0.002  -0.000   0.005  -0.005   0.004  -0.004   0.006  -0.005   0.000  -0.000   0.000  -0.000   0.001   0.001  -0.001
  0.000  -0.004   0.000  -0.005   0.016  -0.010   0.006  -0.017   0.011  -0.000   0.000  -0.000  -0.001   0.001   0.000   0.003
 -0.000   0.002  -0.000   0.004  -0.010   0.011  -0.005   0.011  -0.011   0.000  -0.000   0.000   0.001  -0.001   0.001  -0.002
 -0.000  -0.098   0.000   0.008  -0.027   0.050  -0.009   0.029  -0.054  -0.000  -0.001   0.001   1.994   0.012  -0.013   0.025
  0.000   0.130  -0.000   0.002   0.044  -0.036  -0.003  -0.048   0.039   0.001   0.001  -0.001   0.012   1.983   0.017  -0.040
 -0.000  -0.113   0.000   0.014  -0.013   0.028  -0.015   0.014  -0.031   0.001   0.000   0.001  -0.013   0.017   1.991   0.033
  0.001   0.247  -0.000  -0.038   0.080  -0.064   0.041  -0.087   0.069  -0.001   0.003  -0.002   0.025  -0.040   0.033   1.930
 -0.000  -0.076   0.000   0.036  -0.027   0.012  -0.039   0.030  -0.013   0.002  -0.001   0.000  -0.006   0.011  -0.012   0.023
 -0.000   0.010   0.000  -0.011   0.015  -0.016   0.012  -0.016   0.017  -0.000   0.000  -0.000  -0.010   0.001   0.002  -0.000
  0.000  -0.011  -0.000   0.014  -0.023   0.017  -0.016   0.025  -0.018   0.000  -0.001   0.000   0.001  -0.010  -0.001   0.002
 -0.000   0.008   0.000  -0.005   0.024  -0.011   0.006  -0.027   0.011  -0.000   0.001  -0.000   0.002  -0.001  -0.013  -0.002
  0.001  -0.021  -0.000   0.017  -0.045   0.039  -0.019   0.049  -0.043   0.000  -0.001   0.001  -0.000   0.002  -0.002  -0.008
 -0.000   0.005   0.000  -0.004   0.012  -0.014   0.004  -0.013   0.015  -0.000   0.000  -0.000  -0.000  -0.001   0.002  -0.001
 -0.000   0.001   0.000  -0.002   0.002  -0.002   0.002  -0.002   0.002  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.001  -0.000   0.002  -0.003   0.002  -0.002   0.003  -0.003   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.001   0.000  -0.001   0.004  -0.001   0.001  -0.004   0.002  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.003  -0.000   0.002  -0.007   0.006  -0.003   0.007  -0.006   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.001   0.000  -0.000   0.002  -0.002   0.001  -0.002   0.002  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.001   0.000   0.000  -0.005   0.006  -0.009   0.004  -0.006   0.007  -0.000   0.000  -0.000   0.003   0.001   0.002   0.000
  0.001  -0.003  -0.000   0.013  -0.017   0.016  -0.009   0.015  -0.013   0.000  -0.000   0.000  -0.005   0.002  -0.001   0.001
 -0.001   0.002   0.000  -0.007   0.014  -0.006   0.005  -0.011   0.007  -0.000   0.000  -0.000  -0.002  -0.006   0.001  -0.000
 -0.000   0.000   0.000  -0.004  -0.002  -0.008   0.003  -0.001   0.006  -0.000   0.000  -0.000  -0.002  -0.001  -0.004  -0.002
 -0.001   0.004   0.000  -0.007   0.027  -0.017   0.007  -0.022   0.015  -0.000   0.001  -0.000   0.001  -0.000   0.002  -0.006
  0.001  -0.002  -0.000   0.001  -0.013   0.015  -0.003   0.011  -0.011   0.000  -0.000   0.000  -0.000  -0.001  -0.001   0.002
 -0.000   0.000   0.000   0.003   0.001  -0.003  -0.001  -0.001   0.002   0.000   0.000  -0.000  -0.002  -0.001   0.000   0.001
 -0.000   0.000   0.000  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.002  -0.002   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   0.002  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.001  -0.001  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.003  -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  -0.000  -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   0.001  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001
 -0.000  -0.611   0.001  -0.153   0.363  -0.255   0.167  -0.396   0.278  -0.005   0.011  -0.008  -0.069   0.107  -0.098   0.208
  0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.001  -0.001   0.000  -0.000   0.000   0.001  -0.001   0.001  -0.002
 -0.000  -0.153   0.000  -0.042   0.077  -0.058   0.043  -0.087   0.065  -0.001   0.002  -0.002  -0.045   0.070  -0.002   0.031
  0.001   0.363  -0.001   0.077  -0.190   0.130  -0.087   0.211  -0.147   0.002  -0.006   0.004   0.022  -0.057   0.088  -0.105
 -0.001  -0.255   0.000  -0.058   0.130  -0.105   0.065  -0.147   0.116  -0.002   0.004  -0.003  -0.042   0.028  -0.005   0.111
  0.000   0.167  -0.000   0.043  -0.087   0.065  -0.044   0.098  -0.073   0.001  -0.003   0.002   0.049  -0.076   0.002  -0.034
 -0.001  -0.396   0.001  -0.087   0.211  -0.147   0.098  -0.234   0.167  -0.003   0.007  -0.005  -0.024   0.062  -0.096   0.114
  0.001   0.278  -0.001   0.065  -0.147   0.116  -0.073   0.167  -0.127   0.002  -0.005   0.004   0.046  -0.031   0.006  -0.121
 -0.000  -0.005   0.000  -0.001   0.002  -0.002   0.001  -0.003   0.002  -0.000   0.000  -0.000  -0.002   0.003  -0.000   0.001
  0.000   0.011  -0.000   0.002  -0.006   0.004  -0.003   0.007  -0.005   0.000  -0.000   0.000   0.001  -0.002   0.003  -0.004
 -0.000  -0.008   0.000  -0.002   0.004  -0.003   0.002  -0.005   0.004  -0.000   0.000  -0.000  -0.002   0.001  -0.000   0.004
 -0.000  -0.069   0.001  -0.045   0.022  -0.042   0.049  -0.024   0.046  -0.002   0.001  -0.002  -0.002   0.010  -0.011   0.020
  0.000   0.107  -0.001   0.070  -0.057   0.028  -0.076   0.062  -0.031   0.003  -0.002   0.001   0.010  -0.011   0.016  -0.032
 -0.000  -0.098   0.001  -0.002   0.088  -0.005   0.002  -0.096   0.006  -0.000   0.003  -0.000  -0.011   0.016  -0.009   0.030
  0.001   0.208  -0.002   0.031  -0.105   0.111  -0.034   0.114  -0.121   0.001  -0.004   0.004   0.020  -0.032   0.030  -0.056
 -0.000  -0.064   0.000   0.009   0.023  -0.053  -0.010  -0.025   0.057   0.000   0.001  -0.002  -0.006   0.011  -0.009   0.018
 -0.000   0.005  -0.000   0.001  -0.002   0.002  -0.001   0.002  -0.002   0.000  -0.000   0.000  -0.004   0.002   0.003  -0.001
  0.000  -0.007   0.000  -0.002   0.004  -0.003   0.002  -0.004   0.003  -0.000   0.000  -0.000   0.002  -0.005  -0.001   0.004
 -0.000   0.007  -0.000   0.001  -0.004   0.002  -0.001   0.004  -0.002   0.000  -0.000   0.000   0.003  -0.001  -0.007  -0.003
  0.001  -0.014   0.000  -0.003   0.008  -0.006   0.003  -0.008   0.006  -0.000   0.000  -0.000  -0.001   0.004  -0.003   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   0.001  -0.003   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  -0.001  -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  -0.001  -0.000  -0.000   0.000
  0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001
 -0.001  -0.002   0.000  -0.000   0.001  -0.000   0.000  -0.001   0.001  -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   0.003  -0.000  -0.001  -0.002  -0.000  -0.001   0.002  -0.001   0.000  -0.000   0.000   0.004  -0.001   0.000  -0.001
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  0.001   0.003  -0.000  -0.002   0.001   0.002  -0.001   0.002  -0.001   0.000  -0.000   0.000  -0.000  -0.006   0.003  -0.001
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  0.001   0.005  -0.000   0.002   0.001   0.001  -0.002   0.004  -0.003   0.000  -0.000   0.000   0.000  -0.001   0.005  -0.008
 -0.001  -0.003   0.000  -0.003   0.001   0.002   0.001  -0.002   0.002  -0.000   0.000  -0.000  -0.001  -0.001  -0.001   0.005
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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
 -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   0.001
  0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0081: real time      0.0081
    FORNL :  cpu time      0.3073: real time      0.3080
    STRESS:  cpu time      3.0137: real time      3.0216
    FORCOR:  cpu time      0.4417: real time      0.4429
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   962.05901   962.05901   962.05901
  Ewald   -1131.73264   465.14442 -2835.34967  1934.81941  -567.20821  1169.49536
  Hartree 22066.26946 23497.08230 20378.68199  1768.53044  -501.51495  1164.09522
  E(xc)   -4580.99265 -4581.19839 -4580.18744     0.33808    -0.16828     0.25351
  Local  -36289.42367-39320.63983-32897.75333 -3702.01602  1068.99185 -2339.05318
  n-local   424.54254   430.06182   416.16593    -3.17722    10.30502     3.43803
  augment  3760.75368  3761.49112  3761.95743     0.21081     0.37450     2.19257
  Kinetic 14788.55718 14786.05249 14794.43589     1.25928   -10.76729    -0.44578
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.03291     0.05294     0.00982    -0.03521     0.01263    -0.02427
  in kB       0.02216     0.03565     0.00661    -0.02371     0.00850    -0.01634
  external pressure =        0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2379.31
      direct lattice vectors                 reciprocal lattice vectors
    13.711655025  0.055845118  0.034059601     0.072760863  0.041946385 -0.000421606
    -6.812646831 11.817727492  0.040036510    -0.000342730  0.084422572 -0.000445916
     0.040183028  0.077541071 14.649505473    -0.000168230 -0.000328247  0.068263889

  length of vectors
    13.711811050 13.640837322 14.649765797     0.083987024  0.084424445  0.068264885


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.426E+03 0.151E+03 -.147E+04   -.428E+03 -.153E+03 0.148E+04   0.256E+01 0.216E+01 -.598E+01
   -.189E+03 0.154E+03 -.229E+03   0.192E+03 -.148E+03 0.230E+03   -.329E+01 -.603E+01 -.135E+01
   -.306E+03 0.318E+03 -.256E+02   0.311E+03 -.312E+03 0.270E+02   -.431E+01 -.659E+01 -.136E+01
   0.263E+03 -.123E+03 0.136E+03   -.268E+03 0.115E+03 -.138E+03   0.498E+01 0.772E+01 0.179E+01
   0.234E+03 -.174E+03 0.253E+03   -.238E+03 0.168E+03 -.254E+03   0.380E+01 0.572E+01 0.104E+01
   0.194E+03 -.217E+03 0.223E+03   -.196E+03 0.209E+03 -.221E+03   0.214E+01 0.751E+01 -.235E+01
   0.331E+03 -.955E+02 0.289E+03   -.334E+03 0.899E+02 -.287E+03   0.314E+01 0.567E+01 -.247E+01
   -.263E+03 0.792E+02 -.282E+03   0.266E+03 -.735E+02 0.279E+03   -.300E+01 -.567E+01 0.233E+01
   -.499E+03 0.190E+03 -.179E+02   0.505E+03 -.185E+03 0.161E+02   -.551E+01 -.541E+01 0.181E+01
   -.182E+03 -.131E+03 0.904E+02   0.181E+03 0.129E+03 -.895E+02   0.404E+00 0.177E+01 -.887E+00
   0.254E+03 -.437E+02 0.103E+03   -.254E+03 0.431E+02 -.103E+03   -.873E-01 0.532E+00 -.338E+00
   -.480E+02 0.179E+03 0.114E+03   0.442E+02 -.182E+03 -.117E+03   0.387E+01 0.307E+01 0.331E+01
   -.283E+03 0.338E+02 -.133E+03   0.283E+03 -.330E+02 0.132E+03   0.434E+00 -.833E+00 0.800E+00
   0.607E+02 -.196E+03 -.127E+03   -.567E+02 0.200E+03 0.131E+03   -.399E+01 -.318E+01 -.374E+01
   0.186E+03 0.139E+03 -.107E+03   -.185E+03 -.138E+03 0.106E+03   -.649E+00 -.130E+01 0.118E+01
   -.161E+03 0.264E+03 0.178E+03   0.156E+03 -.261E+03 -.181E+03   0.536E+01 -.299E+01 0.259E+01
   -.171E+03 -.203E+03 0.239E+03   0.175E+03 0.199E+03 -.231E+03   -.369E+01 0.343E+01 -.802E+01
   -.274E+03 -.131E+03 0.325E+03   0.276E+03 0.132E+03 -.319E+03   -.148E+01 -.673E+00 -.656E+01
   0.311E+02 0.355E+03 0.273E+03   -.330E+02 -.347E+03 -.275E+03   0.192E+01 -.815E+01 0.146E+01
   -.186E+02 -.300E+03 -.266E+03   0.200E+02 0.292E+03 0.267E+03   -.148E+01 0.821E+01 -.143E+01
   0.200E+03 0.120E+03 -.309E+03   -.203E+03 -.119E+03 0.302E+03   0.257E+01 -.842E+00 0.720E+01
   -.151E+02 -.498E+03 0.107E+02   0.201E+02 0.499E+03 -.696E+01   -.500E+01 -.845E+00 -.373E+01
   0.343E+03 0.180E+03 -.171E+03   -.347E+03 -.177E+03 0.163E+03   0.431E+01 -.326E+01 0.830E+01
   -.222E+02 -.102E+03 -.756E+02   0.226E+02 0.102E+03 0.759E+02   -.423E+00 -.380E+00 -.273E+00
   -.125E+02 -.117E+03 -.135E+03   0.128E+02 0.115E+03 0.140E+03   -.351E+00 0.158E+01 -.465E+01
   0.121E+03 0.333E+02 -.122E+03   -.124E+03 -.338E+02 0.119E+03   0.352E+01 0.440E+00 0.248E+01
   0.170E+03 0.715E+02 -.344E+02   -.172E+03 -.698E+02 0.305E+02   0.270E+01 -.179E+01 0.407E+01
   0.111E+03 -.952E+01 -.536E+02   -.110E+03 0.114E+02 0.508E+02   -.177E+01 -.193E+01 0.293E+01
   0.414E+02 -.195E+03 -.477E+02   -.408E+02 0.194E+03 0.517E+02   -.653E+00 0.834E+00 -.419E+01
   -.936E+02 0.698E+02 -.736E+02   0.931E+02 -.694E+02 0.733E+02   0.501E+00 -.416E+00 0.303E+00
   0.261E+02 0.135E+03 0.102E+03   -.271E+02 -.134E+03 -.106E+03   0.104E+01 -.861E+00 0.431E+01
   -.139E+03 0.851E+00 0.677E+02   0.141E+03 -.270E+01 -.637E+02   -.243E+01 0.194E+01 -.423E+01
   0.994E+01 0.140E+03 0.140E+03   -.104E+02 -.139E+03 -.145E+03   0.439E+00 -.132E+01 0.449E+01
   0.130E+02 0.938E+02 0.611E+02   -.132E+02 -.943E+02 -.616E+02   0.194E+00 0.560E+00 0.515E+00
   -.146E+03 -.517E+02 0.129E+03   0.149E+03 0.517E+02 -.127E+03   -.360E+01 -.556E-01 -.184E+01
   0.901E+02 -.617E+02 0.630E+02   -.895E+02 0.613E+02 -.629E+02   -.598E+00 0.398E+00 -.125E+00
   -.105E+03 0.542E+01 0.485E+02   0.104E+03 -.727E+01 -.457E+02   0.182E+01 0.194E+01 -.290E+01
   -.165E+03 0.177E+02 -.221E+03   0.168E+03 -.423E+02 0.236E+03   -.270E+01 0.247E+02 -.155E+02
   -.140E+03 0.488E+01 -.305E+03   0.141E+03 -.336E+02 0.321E+03   -.112E+01 0.288E+02 -.156E+02
   0.171E+03 -.140E+03 -.344E+03   -.163E+03 0.152E+03 0.369E+03   -.770E+01 -.124E+02 -.254E+02
   -.290E+03 -.418E+02 0.236E+03   0.312E+03 0.434E+02 -.243E+03   -.215E+02 -.163E+01 0.659E+01
   0.172E+03 -.171E+02 0.249E+03   -.177E+03 0.451E+02 -.262E+03   0.509E+01 -.281E+02 0.124E+02
   0.185E+03 -.203E+02 -.177E+03   -.175E+03 0.346E+02 0.197E+03   -.999E+01 -.144E+02 -.202E+02
   -.800E+02 -.132E+03 0.119E+03   0.107E+03 0.122E+03 -.120E+03   -.274E+02 0.100E+02 0.130E+01
   0.488E+02 -.204E+03 -.259E+03   -.282E+02 0.220E+03 0.281E+03   -.207E+02 -.152E+02 -.222E+02
   0.158E+03 -.204E+02 0.204E+03   -.161E+03 0.451E+02 -.219E+03   0.314E+01 -.247E+02 0.148E+02
   0.116E+03 0.147E+02 0.308E+03   -.116E+03 0.132E+02 -.323E+03   0.348E+00 -.280E+02 0.151E+02
   -.237E+02 -.432E+02 -.147E+03   0.287E+02 0.149E+02 0.159E+03   -.503E+01 0.284E+02 -.115E+02
   -.193E+03 0.235E+02 0.202E+03   0.212E+03 -.208E+02 -.203E+03   -.194E+02 -.271E+01 0.123E+01
   0.215E+03 -.124E+02 -.182E+03   -.234E+03 0.978E+01 0.183E+03   0.196E+02 0.263E+01 -.832E+00
   -.156E+03 0.168E+03 0.261E+03   0.145E+03 -.182E+03 -.282E+03   0.105E+02 0.140E+02 0.212E+02
   0.442E+02 -.813E+02 -.119E+02   -.601E+02 0.822E+02 0.151E+02   0.160E+02 -.951E+00 -.317E+01
   -.512E+02 0.199E+03 0.249E+03   0.302E+02 -.215E+03 -.270E+03   0.210E+02 0.159E+02 0.213E+02
   0.776E+02 0.130E+03 -.128E+03   -.104E+03 -.120E+03 0.130E+03   0.269E+02 -.103E+02 -.157E+01
   -.173E+03 0.119E+03 0.349E+03   0.165E+03 -.130E+03 -.374E+03   0.801E+01 0.110E+02 0.252E+02
   -.214E+03 -.278E+03 0.814E+02   0.209E+03 0.308E+03 -.729E+02   0.562E+01 -.301E+02 -.852E+01
   -.160E+03 -.296E+03 0.254E+02   0.152E+03 0.329E+03 -.199E+02   0.790E+01 -.328E+02 -.550E+01
   0.374E+03 -.611E+02 -.489E+02   -.401E+03 0.472E+02 0.630E+02   0.275E+02 0.139E+02 -.141E+02
   -.315E+03 0.296E+03 -.114E+03   0.328E+03 -.306E+03 0.125E+03   -.127E+02 0.108E+02 -.117E+02
   -.770E+02 -.348E+03 0.148E+03   0.619E+02 0.378E+03 -.148E+03   0.151E+02 -.299E+02 -.406E+00
   0.416E+03 -.172E+03 0.888E+01   -.443E+03 0.172E+03 0.735E+01   0.275E+02 -.321E+00 -.163E+02
   -.176E+03 0.220E+03 -.184E+03   0.185E+03 -.230E+03 0.195E+03   -.855E+01 0.979E+01 -.116E+02
   0.411E+03 -.197E+03 0.719E+02   -.443E+03 0.194E+03 -.625E+02   0.316E+02 0.329E+01 -.947E+01
   -.621E+02 0.289E+03 0.449E+02   0.833E+02 -.295E+03 -.299E+02   -.213E+02 0.546E+01 -.151E+02
   0.156E+03 -.357E+03 0.186E+03   -.166E+03 0.368E+03 -.198E+03   0.101E+02 -.111E+02 0.120E+02
   -.381E+03 0.202E+03 -.643E+02   0.411E+03 -.199E+03 0.530E+02   -.307E+02 -.258E+01 0.113E+02
   0.201E+03 -.236E+03 0.170E+03   -.210E+03 0.246E+03 -.182E+03   0.890E+01 -.101E+02 0.116E+02
   0.562E+02 -.264E+03 -.546E+02   -.771E+02 0.268E+03 0.395E+02   0.210E+02 -.494E+01 0.152E+02
   -.407E+03 0.296E+02 0.996E+01   0.434E+03 -.132E+02 -.206E+02   -.276E+02 -.165E+02 0.107E+02
   -.410E+03 0.248E+03 0.538E+01   0.438E+03 -.248E+03 -.200E+02   -.282E+02 -.267E+00 0.146E+02
   0.166E+03 0.312E+03 -.111E+03   -.152E+03 -.342E+03 0.111E+03   -.144E+02 0.298E+02 0.474E+00
   0.170E+03 0.270E+03 -.123E+03   -.162E+03 -.300E+03 0.117E+03   -.790E+01 0.307E+02 0.619E+01
   0.171E+03 0.321E+03 -.295E+02   -.164E+03 -.354E+03 0.233E+02   -.728E+01 0.332E+02 0.620E+01
   0.621E+02 -.135E+03 -.323E+03   -.402E+02 0.140E+03 0.347E+03   -.220E+02 -.541E+01 -.240E+02
   0.477E+02 -.218E+03 -.365E+03   -.241E+02 0.230E+03 0.386E+03   -.236E+02 -.121E+02 -.204E+02
   0.686E+02 0.956E+02 -.344E+03   -.799E+02 -.745E+02 0.361E+03   0.113E+02 -.212E+02 -.177E+02
   -.601E+02 0.263E+03 0.340E+03   0.365E+02 -.278E+03 -.364E+03   0.236E+02 0.148E+02 0.238E+02
   -.103E+03 -.103E+03 0.263E+03   0.117E+03 0.806E+02 -.277E+03   -.139E+02 0.227E+02 0.136E+02
   0.188E+03 0.158E+03 -.208E+03   -.202E+03 -.135E+03 0.221E+03   0.138E+02 -.228E+02 -.130E+02
   -.631E+02 0.126E+03 0.307E+03   0.419E+02 -.132E+03 -.332E+03   0.213E+02 0.620E+01 0.247E+02
   0.135E+03 0.123E+03 -.208E+03   -.154E+03 -.108E+03 0.220E+03   0.196E+02 -.151E+02 -.115E+02
   -.127E+03 -.120E+03 0.197E+03   0.147E+03 0.104E+03 -.208E+03   -.197E+02 0.152E+02 0.110E+02
   -.980E+02 -.105E+03 0.382E+03   0.109E+03 0.840E+02 -.404E+03   -.109E+02 0.206E+02 0.224E+02
   0.885E+02 -.411E+03 -.248E+03   -.660E+02 0.427E+03 0.271E+03   -.226E+02 -.159E+02 -.237E+02
   -.444E+02 0.247E+03 0.362E+03   0.206E+02 -.259E+03 -.382E+03   0.239E+02 0.114E+02 0.200E+02
   0.222E+03 -.956E+02 0.398E+03   -.234E+03 0.932E+02 -.420E+03   0.121E+02 0.232E+01 0.221E+02
   -.186E+03 0.687E+02 -.399E+03   0.196E+03 -.666E+02 0.418E+03   -.102E+02 -.202E+01 -.195E+02
   0.211E+03 -.730E+02 0.395E+03   -.220E+03 0.703E+02 -.414E+03   0.977E+01 0.274E+01 0.188E+02
   0.173E+03 -.106E+02 0.273E+03   -.169E+03 0.310E+02 -.296E+03   -.388E+01 -.204E+02 0.222E+02
   -.183E+03 0.154E+02 -.288E+03   0.179E+03 -.353E+02 0.310E+03   0.427E+01 0.200E+02 -.222E+02
   -.346E+03 0.205E+03 -.282E+03   0.359E+03 -.204E+03 0.302E+03   -.130E+02 -.663E+00 -.202E+02
   0.124E+03 -.243E+03 -.910E+02   -.129E+03 0.256E+03 0.705E+02   0.463E+01 -.135E+02 0.206E+02
   0.144E+03 -.270E+03 -.225E+03   -.150E+03 0.286E+03 0.217E+03   0.617E+01 -.162E+02 0.725E+01
   0.983E+02 0.278E+03 -.869E+02   -.989E+02 -.295E+03 0.614E+02   0.608E+00 0.171E+02 0.256E+02
   -.472E+03 0.252E+02 0.578E+02   0.495E+03 -.307E+02 -.649E+02   -.238E+02 0.550E+01 0.717E+01
   0.197E+03 0.374E+03 0.277E+02   -.203E+03 -.401E+03 -.510E+02   0.582E+01 0.264E+02 0.234E+02
   0.106E+03 0.275E+03 -.284E+02   -.106E+03 -.298E+03 0.526E+01   -.246E+00 0.228E+02 0.232E+02
   -.374E+03 0.677E+02 -.916E+02   0.399E+03 -.749E+02 0.731E+02   -.252E+02 0.726E+01 0.186E+02
   -.429E+03 -.113E+02 0.183E+03   0.444E+03 0.129E+02 -.191E+03   -.145E+02 -.164E+01 0.842E+01
   0.119E+03 -.352E+03 -.140E+03   -.118E+03 0.371E+03 0.131E+03   -.350E+00 -.188E+02 0.843E+01
   0.405E+03 -.882E+02 -.127E+03   -.424E+03 0.926E+02 0.134E+03   0.185E+02 -.438E+01 -.754E+01
   -.768E+02 0.310E+03 0.175E+03   0.767E+02 -.328E+03 -.167E+03   0.403E-01 0.176E+02 -.815E+01
   0.531E+03 -.477E+02 -.460E+02   -.555E+03 0.529E+02 0.536E+02   0.235E+02 -.524E+01 -.758E+01
   0.370E+03 -.566E+02 0.783E+02   -.395E+03 0.635E+02 -.601E+02   0.250E+02 -.694E+01 -.182E+02
   -.129E+03 0.237E+03 0.775E+02   0.132E+03 -.250E+03 -.573E+02   -.306E+01 0.134E+02 -.202E+02
   -.159E+03 0.332E+03 0.248E+03   0.166E+03 -.349E+03 -.241E+03   -.736E+01 0.172E+02 -.763E+01
   -.183E+03 -.307E+03 -.116E+02   0.188E+03 0.333E+03 0.354E+02   -.514E+01 -.261E+02 -.239E+02
   -.102E+03 -.289E+03 0.157E+02   0.102E+03 0.313E+03 0.690E+01   -.505E+00 -.239E+02 -.227E+02
   -.160E+03 -.272E+03 0.137E+03   0.162E+03 0.282E+03 -.112E+03   -.196E+01 -.105E+02 -.256E+02
 -----------------------------------------------------------------------------------------------
   0.302E+01 0.293E+01 -.744E+00   0.455E-12 -.568E-12 0.124E-11   -.310E+01 -.297E+01 0.515E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.44141      4.37902      8.39390        -0.001834     -0.004651      0.018793
      1.55418      5.24474     11.35155        -0.008500     -0.003928      0.006215
      8.43420      1.27286      6.43171         0.018303      0.011649      0.000230
     -1.50071     10.68255      8.27087        -0.001212      0.001136      0.000217
      5.37451      6.71139      3.32363        -0.011086      0.005141     -0.001574
     -2.99889      8.01144      8.15965         0.004106      0.004441     -0.002186
      3.75394      4.06661      3.39540         0.000160      0.005041     -0.001845
      3.17401      7.87825     11.30119        -0.001732      0.001377     -0.002521
      9.89488      3.97969      6.58564        -0.007553     -0.012642     -0.008534
     -3.64748     11.87033     13.16176        -0.008795      0.006019     -0.000009
     -1.50836      2.76480     13.07067         0.001108     -0.002706     -0.002176
      5.37677      9.18247     13.19412        -0.004636     -0.002638      0.002309
      8.44291      9.18950      1.65504        -0.001962     -0.004360     -0.002113
      1.56822      2.76694      1.48082         0.024663      0.004520      0.000668
     10.58177      0.07535      1.54819         0.005900     -0.004666     -0.004375
     -1.49810      5.28730      8.21106         0.003267      0.007988      0.013232
      3.13226      7.86084      8.26267        -0.002437     -0.000647      0.002750
      9.94882      3.93111      3.37818        -0.003860      0.010632      0.000444
      5.28547      1.31366      3.43626        -0.015377     -0.009929      0.001455
      1.65134     10.63444     11.27519         0.002498     -0.001854     -0.003834
     -3.03288      8.04046     11.30657        -0.004319     -0.001141     -0.008818
      8.40101      6.69928      6.51888         0.005497      0.021158     -0.013842
      3.79505      4.09755      6.43811        -0.007592      0.003846      0.006932
     -1.50085      2.68542      1.62014         0.001351     -0.003887     -0.001176
     -1.43013     10.73610     11.39976        -0.004762      0.000545     -0.005077
     -1.46765      5.30226     11.41128        -0.002480      0.001141     -0.003399
      5.36164      1.30160      6.50284         0.009003      0.000086      0.017430
      5.38669      9.16223      1.67212        -0.003536      0.002918      0.002281
      5.36365      6.82195      6.43523         0.000259      0.003900     -0.000929
     -3.69411     11.80668      1.57403        -0.001786      0.004230     -0.001950
      1.53982      5.16630      8.23145        -0.003608     -0.002360      0.003184
      1.56481     10.65603      8.20144        -0.006411      0.003241     -0.013878
      8.37548      1.19964      3.31354         0.002423      0.004479      0.004289
      8.44082      9.24964     13.10852         0.003742     -0.000749     -0.001224
      8.40570      6.61996      3.27192         0.002087     -0.005095     -0.006843
     10.64488      0.14081     13.12980         0.000728     -0.000045      0.002836
      1.55033      2.78982     13.01673        -0.000122     -0.003203     -0.005822
     11.72078      1.31755      1.95704        -0.001069     -0.001347      0.003097
     -1.88552      9.32900     11.71274         0.000495      0.001050      0.001503
      0.02821      5.49249     11.87584        -0.001336     -0.001083     -0.000651
     -1.79239      6.96244      8.00695        -0.001162      0.000420      0.001889
      1.93280      6.61381      7.97508         0.000491      0.000867     -0.000785
      6.86795      1.52346      6.83241        -0.015016      0.000349     -0.000015
      4.91384     10.88172     13.16617         0.005045      0.002162      0.005435
      6.79065      9.49159      2.16337         0.002933     -0.000168      0.000466
     -4.79232     10.62419     12.78267         0.000833      0.000734     -0.000063
      8.84639      2.60271      3.00566        -0.001531     -0.007009     -0.000638
      4.98307      5.37068      6.67776        -0.001965     -0.005817      0.001490
      4.93551      2.96881      3.40135         0.005766     -0.001107      0.008807
      1.99138      8.97506     11.29157        -0.005187      0.000428     -0.005942
      0.06589     10.43641      7.83851         0.011086     -0.000549      0.000143
      8.63973      4.99635      6.87889        -0.004069      0.002999     -0.003118
      0.13837      2.44624     12.56059         0.002537      0.000846      0.000885
      2.04643      1.07491      1.53120        -0.002573     -0.000457     -0.007688
      6.90658      6.47484      2.81245         0.011848      0.000297     -0.000507
     11.35763      3.76100      2.38848        -0.002643      0.005246      0.003851
     -2.29810     11.78169     12.06823         0.000229      0.000629      0.000086
     -2.06225      4.18256     12.24739         0.001482      0.001684      0.000260
     11.13078      4.24808      7.53098         0.010849     -0.000128      0.000085
      4.34148      7.78355      7.00572        -0.000131     -0.001215      0.000159
      4.84434      0.26947      7.53202         0.002718      0.010211     -0.006313
      4.30034      8.18388     12.37736        -0.005554      0.003709     -0.003119
      4.79757      8.03604      2.57103        -0.000859     -0.002566      0.002218
      4.26525      0.31526      2.47232         0.005915      0.009727      0.008934
     -4.20618      7.72972      7.16009        -0.003451     -0.002084     -0.004385
      2.11717      3.89807     12.08356         0.001164     -0.002958     -0.001426
      2.62779      3.77548      2.31441         0.006164     -0.004375      0.005206
      2.68864     11.61969     12.23269         0.001849     -0.006804     -0.001162
      9.00445      7.79949      2.52640        -0.005005     -0.009910      0.009577
      2.09842     11.70454      7.19360        -0.001048     -0.009679      0.007378
      2.55847      4.19676      7.66366        -0.000378      0.002096     -0.000170
     -4.38459      8.17627     12.38261        -0.000658      0.000194      0.001940
      9.22350      0.14793      2.63139        -0.000690     -0.002550     -0.000404
     -0.06287      2.81888      2.08400         0.001576      0.000310     -0.000848
      0.01110     10.95606     11.78771         0.006447      0.000464      0.002145
     -2.17940      6.58802     11.74011         0.003090     -0.002745     -0.001545
      0.15484      4.88628      7.70798         0.008161      0.000417      0.000772
      2.30333      9.38196      7.94736         0.003009     -0.001642      0.001559
      4.62315      2.57763      6.73774        -0.000937      0.001198      0.000305
      7.01421      9.10463     12.61060        -0.003006     -0.001440      0.000172
      4.47215     10.34492      1.87028        -0.000520      0.000045     -0.002649
      2.46480      1.60368     12.83697         0.000109      0.000871      0.004427
      9.10393      5.35688      2.83430        -0.010266      0.013551     -0.001801
      6.74583      7.12000      6.96290         0.004182      0.002358     -0.000366
      6.93003      0.99845      2.93724        -0.005158     -0.000507     -0.000123
     -2.38970      9.50833      7.74488        -0.002575     -0.003155     -0.001778
      2.47967      6.45061     11.73943         0.004372      0.003860     -0.000331
      4.46140      5.49052      2.96172        -0.005221     -0.007873     -0.001021
     11.24646      1.45819     12.65670         0.000785      0.000252     -0.002954
     -4.31033     10.49834      2.05532        -0.000632     -0.001112      0.002219
      9.33631      2.45522      6.92118        -0.005834     -0.016398     -0.003712
     -1.60771      2.95662      0.12163        -0.000938     -0.002196     -0.001211
     -1.56404     10.98760      9.85581         0.001692     -0.001182      0.011069
     -1.46801      4.94164      9.95168         0.000314     -0.001742      0.004054
      3.78009      7.72310      9.82029         0.003932     -0.002464     -0.004837
      5.22280      0.72193      5.11617         0.000455     -0.004392     -0.012878
      5.39278      8.65567      0.24926         0.000693     -0.004031     -0.002296
     -3.13643     11.63595      0.15375         0.003166     -0.003379      0.001601
     10.27704      4.00196      5.03515         0.000015     -0.001360     -0.018689
      5.38461      7.09969      4.89523        -0.000728     -0.002484     -0.000264
     -3.48651      8.14666      9.68152        -0.002126      0.000554      0.003093
      1.53555      4.89717      9.77263         0.000221     -0.000279     -0.010622
      3.14800      4.22388      4.87453        -0.001203      0.001566      0.002930
     10.08693      0.30439     14.55247         0.000238      0.002991     -0.001565
      8.51323      8.98378     14.61158         0.000795      0.000237      0.005218
      8.52540      0.93649      4.85258        -0.001341      0.001375     -0.011204
      1.69256     11.21783      9.59285         0.000433      0.004578      0.014495
      1.56050      3.31981     14.43404        -0.001884      0.006114      0.003179
      8.42856      6.85155      4.75880         0.000106     -0.005198      0.005298
 -----------------------------------------------------------------------------------
    total drift:                               -0.080106     -0.042750     -0.228252


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1009.01872459 eV

  energy  without entropy=    -1009.01872459  energy(sigma->0) =    -1009.01872459
 
 d Force = 0.7826107E-06[-0.134E-06, 0.170E-05]  d Energy = 0.1337423E-05-0.555E-06
 d Force =-0.4192759E-02[-0.419E-02,-0.419E-02]  d Ewald  =-0.4764389E-02 0.572E-03


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


    POTLOK:  cpu time      2.3260: real time      2.3318


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


 stress matrix after NEB project (eV)
      0.03291     -0.03233     -0.02427
     -0.03521      0.05294      0.00964
     -0.02380      0.01263      0.00982
  FORCES: max atom, RMS     0.025874    0.009388
  FORCE total and by dimension    0.098011    0.024663
  Stress total and by dimension    0.087604    0.052938


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time     39.8168: real time     41.5525
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    56474. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       6973. kBytes
   fftplans  :       1698. kBytes
   grid      :       6936. kBytes
   one-center:        484. kBytes
   wavefun   :      10383. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1775.291
                            User time (sec):     1735.556
                          System time (sec):       39.736
                         Elapsed time (sec):     1783.342
  
                   Maximum memory used (kb):      369636.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      2349856
                          Major page faults:            0
                 Voluntary context switches:        28211
