 vasp.6.4.2 20Jul23 (build Aug 17 2023 11:51:49) complex                        
  
 executed on             LinuxIFC date 2024.09.08  15:23:56
 running  400 mpi-ranks, on   10 nodes
 distrk:  each k-point on  400 cores,    1 groups
 distr:  one band on NCORE=  40 cores,   10 groups


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


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

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

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

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

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

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

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

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

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

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

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

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

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

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

 METAGGA = R2SCAN                                      LMAXTAU =  6    LMIXTAU =  F

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

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

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


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


 ion  position               nearest neighbor table
   1  0.546  0.332  0.527-  48 1.79  79 1.89   5 2.84
   2  0.014  0.224  0.877-  92 1.57  58 1.62  53 1.62  89 1.63   3 3.13
   3  1.000  0.230  0.106-  56 1.56  74 1.58  92 1.64  38 1.70   2 3.13
   4  0.558  0.664  0.549-  95 1.60  78 1.61  60 1.62  42 1.66
   5  0.346  0.245  0.423- 103 1.61  71 1.64  79 1.71   1 2.84
   6  0.343  0.893  0.775-  57 1.58  75 1.62  39 1.64  93 1.64
   7  0.759  0.779  0.116-  45 1.59  63 1.60  97 1.60  81 1.73
   8  0.658  0.121  0.212-  47 1.59  85 1.60 106 1.60  73 1.69
   9  0.989  0.757  0.903-  72 1.60  80 1.62 105 1.62  46 1.63
  10  0.204  0.980  0.906-  57 1.68  46 1.70  98 1.76  82 1.80
  11  0.771  0.758  0.890-  80 1.67  97 1.73  62 1.78  44 1.83
  12  0.982  0.777  0.117- 105 1.71  45 1.74  90 1.75  69 1.78
  13  0.213  0.223  0.117-  74 1.71  54 1.74 108 1.75  67 1.76
  14  0.125  0.447  0.538-  41 1.73  94 1.73  59 1.73  77 1.79
  15  0.878  0.349  0.221-  56 1.71  47 1.72  83 1.75  99 1.77
  16  0.445  0.111  0.199-  85 1.70  64 1.72  96 1.77  49 1.78
  17  0.335  0.441  0.781-  66 1.72  87 1.72  40 1.74 102 1.76
  18  0.668  0.105  0.437- 106 1.70  91 1.73  70 1.75  43 1.81
  19  0.342  0.896  0.559-  93 1.69  86 1.71  51 1.77  61 1.79
  20  0.663  0.564  0.241-  63 1.71  55 1.75  88 1.75 100 1.79
  21  0.560  0.891  0.783-  75 1.67 107 1.74  50 1.76  68 1.78
  22  0.123  0.669  0.761-  72 1.67  39 1.73 101 1.79  76 1.80
  23  0.895  0.555  0.451- 109 1.71  65 1.72  84 1.76  52 1.77
  24  0.119  0.443  0.774-  76 1.49  94 1.52  40 1.53  58 1.57
  25  0.454  0.107  0.435-  96 1.49  61 1.50  43 1.52  79 1.64
  26  0.693  0.574  0.478-  48 1.51  84 1.52 100 1.53  60 1.59
  27  0.119  0.664  0.536-  86 1.51 101 1.52  65 1.53  41 1.55
  28  0.437  0.335  0.209-  88 1.50  67 1.51  49 1.51 103 1.60
  29  0.554  0.663  0.782-  62 1.50  50 1.51  87 1.52  95 1.58
  30  0.896  0.337  0.450-  99 1.52  91 1.53  59 1.54  52 1.54
  31  0.216  0.003  0.130-  90 1.50  98 1.52  64 1.54  54 1.55
  32  0.342  0.441  0.542- 102 1.50  77 1.51  71 1.56  42 1.56
  33  0.557  0.881  0.549- 107 1.50  51 1.51  70 1.51  78 1.58
  34  0.222  0.210  0.879-  82 1.49 108 1.51  66 1.52  53 1.59
  35  0.872  0.557  0.223-  69 1.52  83 1.53 109 1.54  55 1.54
  36  0.790  0.998  0.876-  44 1.49  68 1.50  89 1.54 104 1.58
  37  0.783  0.012  0.099-  73 1.50  81 1.50  38 1.53 104 1.58
  38  0.908  0.087  0.108-  37 1.53   3 1.70
  39  0.265  0.758  0.750-   6 1.64  22 1.73
  40  0.224  0.457  0.819-  24 1.53  17 1.74
  41  0.158  0.581  0.500-  27 1.55  14 1.73
  42  0.448  0.551  0.505-  32 1.56   4 1.66
  43  0.564  0.138  0.480-  25 1.52  18 1.81
  44  0.815  0.905  0.859-  36 1.49  11 1.83
  45  0.888  0.824  0.126-   7 1.59  12 1.74
  46  0.064  0.895  0.911-   9 1.63  10 1.70
  47  0.738  0.254  0.220-   8 1.59  15 1.72
  48  0.622  0.481  0.550-  26 1.51   1 1.79
  49  0.459  0.244  0.169-  28 1.51  16 1.78
  50  0.538  0.758  0.821-  29 1.51  21 1.76
  51  0.443  0.859  0.524-  33 1.51  19 1.77
  52  0.872  0.425  0.498-  30 1.54  23 1.77
  53  0.109  0.195  0.842-  34 1.59   2 1.62
  54  0.196  0.099  0.168-  31 1.55  13 1.74
  55  0.761  0.535  0.186-  35 1.54  20 1.75
  56  0.945  0.294  0.154-   3 1.56  15 1.71
  57  0.285  0.937  0.850-   6 1.58  10 1.68
  58  0.021  0.325  0.809-  24 1.57   2 1.62
  59  0.996  0.341  0.499-  30 1.54  14 1.73
  60  0.672  0.675  0.509-  26 1.59   4 1.62
  61  0.360  0.992  0.463-  25 1.50  19 1.79
  62  0.666  0.679  0.804-  29 1.50  11 1.78
  63  0.682  0.691  0.200-   7 1.60  20 1.71
  64  0.309  0.006  0.190-  31 1.54  16 1.72
  65  0.031  0.656  0.467-  27 1.53  23 1.72
  66  0.314  0.315  0.827-  34 1.52  17 1.72
  67  0.339  0.332  0.163-  28 1.51  13 1.76
  68  0.696  0.992  0.819-  36 1.50  21 1.78
  69  0.959  0.681  0.215-  35 1.52  12 1.78
  70  0.649  0.986  0.501-  33 1.51  18 1.75
  71  0.352  0.339  0.503-  32 1.56   5 1.64
  72  0.046  0.709  0.828-   9 1.60  22 1.67
  73  0.721  0.066  0.143-  37 1.50   8 1.69
  74  0.108  0.245  0.154-   3 1.58  13 1.71
  75  0.460  0.917  0.818-   6 1.62  21 1.67
  76  0.095  0.533  0.807-  24 1.49  22 1.80
  77  0.241  0.434  0.498-  32 1.51  14 1.79
  78  0.561  0.775  0.505-  33 1.58   4 1.61
  79  0.422  0.198  0.482-  25 1.64   5 1.71   1 1.89
  80  0.870  0.727  0.862-   9 1.62  11 1.67
  81  0.744  0.896  0.141-  37 1.50   7 1.73
  82  0.228  0.108  0.847-  34 1.49  10 1.80
  83  0.907  0.480  0.171-  35 1.53  15 1.75
  84  0.815  0.615  0.493-  26 1.52  23 1.76
  85  0.546  0.086  0.157-   8 1.60  16 1.70
  86  0.215  0.784  0.529-  27 1.51  19 1.71
  87  0.461  0.549  0.819-  29 1.52  17 1.72
  88  0.535  0.452  0.203-  28 1.50  20 1.75
  89  0.894  0.114  0.852-  36 1.54   2 1.63
  90  0.113  0.890  0.147-  31 1.50  12 1.75
  91  0.796  0.218  0.466-  30 1.53  18 1.73
  92  0.020  0.257  0.989-   2 1.57   3 1.64
  93  0.368  0.960  0.670-   6 1.64  19 1.69
  94  0.128  0.434  0.663-  24 1.52  14 1.73
  95  0.543  0.658  0.666-  29 1.58   4 1.60
  96  0.463  0.131  0.328-  25 1.49  16 1.77
  97  0.715  0.744  0.007-   7 1.60  11 1.73
  98  0.256  0.029  0.024-  31 1.52  10 1.76
  99  0.926  0.362  0.341-  30 1.52  15 1.77
 100  0.659  0.549  0.371-  26 1.53  20 1.79
 101  0.072  0.631  0.640-  27 1.52  22 1.79
 102  0.340  0.437  0.652-  32 1.50  17 1.76
 103  0.410  0.312  0.325-  28 1.60   5 1.61
 104  0.756  0.002  0.987-  37 1.58  36 1.58
 105  0.977  0.706  0.012-   9 1.62  12 1.71
 106  0.640  0.062  0.318-   8 1.60  18 1.70
 107  0.578  0.884  0.657-  33 1.50  21 1.74
 108  0.225  0.229  0.989-  34 1.51  13 1.75
 109  0.854  0.522  0.332-  35 1.54  23 1.71
 

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


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

                                     Primitive cell                                     

  volume of cell :    2246.2297

  direct lattice vectors                    reciprocal lattice vectors
    13.988461969  0.085852314  0.163125865     0.071240599  0.041941455 -0.000902228
    -6.914101773 11.742637953 -0.068084731    -0.000520836  0.084853101  0.000005282
     0.172461858  0.000210361 13.627494626    -0.000855377 -0.000078117  0.073391886

  length of vectors
    13.989676512 13.627141482 13.628585873     0.082674800  0.084854700  0.073396912

  position of ions in fractional coordinates (direct lattice)
     0.545537683  0.331754255  0.527324591
     0.013754665  0.224145760  0.876929964
     0.999828831  0.229538921  0.106340078
     0.557871212  0.664308342  0.549244720
     0.346112030  0.245148469  0.423136222
     0.343300203  0.892960802  0.774531820
     0.759319396  0.779052231  0.116226853
     0.657906736  0.120632524  0.212388787
     0.989401719  0.756768950  0.902641325
     0.204293006  0.979982956  0.905581666
     0.771169665  0.757679952  0.889867707
     0.982440445  0.776921024  0.117355359
     0.213314746  0.222863438  0.116926902
     0.124594535  0.447167536  0.537625556
     0.877590926  0.348646971  0.220605305
     0.445099373  0.111053664  0.199355607
     0.334826678  0.440998160  0.781441675
     0.667982836  0.104806565  0.436670503
     0.342235948  0.895775749  0.558827833
     0.663285716  0.563926253  0.240514112
     0.560130835  0.891147214  0.783321387
     0.123154219  0.669072081  0.761422955
     0.894659638  0.555409921  0.450684746
     0.118990601  0.443016559  0.773873896
     0.453883670  0.106514862  0.434907759
     0.693006232  0.574113891  0.477978888
     0.119086268  0.664055887  0.536012550
     0.437290638  0.335040678  0.209349013
     0.554250701  0.662911711  0.781746309
     0.896432964  0.336864766  0.449551905
     0.215823515  0.002813580  0.130315250
     0.342105488  0.441336077  0.542151462
     0.556575888  0.880624624  0.548734195
     0.221970052  0.210028520  0.878978013
     0.872447025  0.556706214  0.223130950
     0.789943840  0.998145094  0.875611707
     0.783447391  0.011853066  0.099267415
     0.908432566  0.087408217  0.107908088
     0.264622315  0.757975009  0.750147943
     0.224279166  0.457218875  0.819451744
     0.157799345  0.581252754  0.499796149
     0.448189672  0.550846409  0.505243003
     0.563958389  0.137799462  0.480284415
     0.814599797  0.904663838  0.859189038
     0.887626552  0.823785802  0.126254623
     0.064490506  0.894541872  0.911267633
     0.737665432  0.254228797  0.219573049
     0.621947476  0.480880077  0.550137111
     0.459380921  0.244218274  0.168685809
     0.538266879  0.757988335  0.821065093
     0.443071238  0.859171967  0.524385421
     0.871604656  0.424819861  0.497913544
     0.108741323  0.195333109  0.841620096
     0.196250100  0.098888469  0.168246573
     0.760664931  0.534965648  0.185838638
     0.945155485  0.294286118  0.153599417
     0.285470351  0.936807531  0.850320422
     0.020865984  0.324578914  0.808688395
     0.996287557  0.341179700  0.499319598
     0.672418867  0.674744447  0.509487999
     0.359713854  0.992385629  0.463351431
     0.665580211  0.678740360  0.803782597
     0.682278802  0.690697494  0.199530796
     0.309031094  0.005547524  0.189817315
     0.031119309  0.656487532  0.467278891
     0.314129203  0.314594202  0.827218376
     0.338649851  0.332231308  0.163456788
     0.696353139  0.991783486  0.819010916
     0.959134726  0.681277680  0.214765767
     0.649448012  0.985816101  0.500634566
     0.352384615  0.339187552  0.503286583
     0.045961979  0.708774609  0.827574763
     0.721454570  0.065595068  0.142786452
     0.108325236  0.245407563  0.153961422
     0.460080413  0.917417446  0.818280996
     0.094858011  0.533232101  0.806902823
     0.240811566  0.433879511  0.498371620
     0.561192390  0.775244483  0.505272325
     0.421775200  0.197913347  0.481787113
     0.870031391  0.726510460  0.862075370
     0.744143266  0.895703097  0.140754496
     0.228490912  0.108299387  0.847499362
     0.907438158  0.479527347  0.171169983
     0.814500181  0.614806339  0.492809207
     0.546263354  0.086307178  0.156643490
     0.215318781  0.784083302  0.529127642
     0.461167244  0.549449684  0.818523284
     0.535337306  0.452224933  0.202965195
     0.893805411  0.113784856  0.852333314
     0.113146505  0.889839684  0.146541919
     0.796408907  0.218367683  0.465729410
     0.020480610  0.257107217  0.988711029
     0.368285831  0.959848655  0.669556415
     0.127582624  0.433946913  0.663416804
     0.543437664  0.658429189  0.666296277
     0.463342860  0.131330325  0.327536795
     0.715332234  0.743781976  0.006654611
     0.255806580  0.028884280  0.023893347
     0.926188614  0.362475505  0.341396210
     0.658882711  0.548785837  0.370951043
     0.071546239  0.631039247  0.639771199
     0.340468675  0.436624868  0.652109242
     0.410058780  0.312465493  0.324592283
     0.755820697  0.002308796  0.986624680
     0.976525415  0.705716811  0.011803667
     0.640201034  0.062350812  0.317701792
     0.577521457  0.883677575  0.656765234
     0.224831092  0.229437161  0.988666464
     0.853588461  0.521721642  0.331769908

  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)
     0.071240599  0.041941455 -0.000902228     1.000000000  0.000000000 -0.000000000
    -0.000520836  0.084853101  0.000005282    -0.000000000  1.000000000 -0.000000000
    -0.000855377 -0.000078117  0.073391886     0.000000000 -0.000000000  1.000000000

  Length of vectors
     0.082674800  0.084854700  0.073396912

  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 = 592704
   max r-space proj   IRMAX =   2744   max aug-charges    IRDMAX=   9928
   dimension x,y,z NGX =    84 NGY =   84 NGZ =   84
   dimension x,y,z NGXF=   168 NGYF=  168 NGZF=  168
   support grid    NGXF=   168 NGYF=  168 NGZF=  168
   ions per type =               1   8  14  14  72
   NGX,Y,Z   is equivalent  to a cutoff of   9.98, 10.25, 10.25 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  19.96, 20.50, 20.49 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.  27.94 27.22 27.22*2*pi/ulx,y,z
   ENINI  =  600.0     initial cutoff
   ENAUG  = 1153.8 eV  augmentation charge cutoff
   NELM   =    200;   NELMIN=  2; NELMDL=  5     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      T    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    4 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00050  -0.00050  -0.00050  -0.00050
   ROPT   =   -0.00050
 Ionic relaxation
   EDIFFG = -.3E-01   stopping-criterion for IOM
   NSW    =     15    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     15    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.447E-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.               =      20.61       139.07
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.146238  2.166076 17.876180  1.313862
  Thomas-Fermi vector in A             =   2.282923
 
 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 :     2246.23
      direct lattice vectors                 reciprocal lattice vectors
    13.988461969  0.085852314  0.163125865     0.071240599  0.041941455 -0.000902228
    -6.914101773 11.742637953 -0.068084731    -0.000520836  0.084853101  0.000005282
     0.172461858  0.000210361 13.627494626    -0.000855377 -0.000078117  0.073391886

  length of vectors
    13.989676512 13.627141482 13.628585873     0.082674800  0.084854700  0.073396912


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      600.00
  volume of cell :     2247.27
      direct lattice vectors                 reciprocal lattice vectors
    13.989912817  0.086416152  0.163193356     0.071231559  0.041932725 -0.000900556
    -6.914358293 11.744020360 -0.068560154    -0.000524166  0.084841160  0.000008493
     0.172501308 -0.000298747 13.630474712    -0.000855469 -0.000075303  0.073375841

  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) 
   0.54553768  0.33175425  0.52732459
   0.01375467  0.22414576  0.87692996
   0.99982883  0.22953892  0.10634008
   0.55787121  0.66430834  0.54924472
   0.34611203  0.24514847  0.42313622
   0.34330020  0.89296080  0.77453182
   0.75931940  0.77905223  0.11622685
   0.65790674  0.12063252  0.21238879
   0.98940172  0.75676895  0.90264132
   0.20429301  0.97998296  0.90558167
   0.77116967  0.75767995  0.88986771
   0.98244045  0.77692102  0.11735536
   0.21331475  0.22286344  0.11692690
   0.12459453  0.44716754  0.53762556
   0.87759093  0.34864697  0.22060530
   0.44509937  0.11105366  0.19935561
   0.33482668  0.44099816  0.78144168
   0.66798284  0.10480656  0.43667050
   0.34223595  0.89577575  0.55882783
   0.66328572  0.56392625  0.24051411
   0.56013083  0.89114721  0.78332139
   0.12315422  0.66907208  0.76142296
   0.89465964  0.55540992  0.45068475
   0.11899060  0.44301656  0.77387390
   0.45388367  0.10651486  0.43490776
   0.69300623  0.57411389  0.47797889
   0.11908627  0.66405589  0.53601255
   0.43729064  0.33504068  0.20934901
   0.55425070  0.66291171  0.78174631
   0.89643296  0.33686477  0.44955191
   0.21582351  0.00281358  0.13031525
   0.34210549  0.44133608  0.54215146
   0.55657589  0.88062462  0.54873419
   0.22197005  0.21002852  0.87897801
   0.87244703  0.55670621  0.22313095
   0.78994384  0.99814509  0.87561171
   0.78344739  0.01185307  0.09926741
   0.90843257  0.08740822  0.10790809
   0.26462232  0.75797501  0.75014794
   0.22427917  0.45721888  0.81945174
   0.15779934  0.58125275  0.49979615
   0.44818967  0.55084641  0.50524300
   0.56395839  0.13779946  0.48028442
   0.81459980  0.90466384  0.85918904
   0.88762655  0.82378580  0.12625462
   0.06449051  0.89454187  0.91126763
   0.73766543  0.25422880  0.21957305
   0.62194748  0.48088008  0.55013711
   0.45938092  0.24421827  0.16868581
   0.53826688  0.75798834  0.82106509
   0.44307124  0.85917197  0.52438542
   0.87160466  0.42481986  0.49791354
   0.10874132  0.19533311  0.84162010
   0.19625010  0.09888847  0.16824657
   0.76066493  0.53496565  0.18583864
   0.94515549  0.29428612  0.15359942
   0.28547035  0.93680753  0.85032042
   0.02086598  0.32457891  0.80868840
   0.99628756  0.34117970  0.49931960
   0.67241887  0.67474445  0.50948800
   0.35971385  0.99238563  0.46335143
   0.66558021  0.67874036  0.80378260
   0.68227880  0.69069749  0.19953080
   0.30903109  0.00554752  0.18981731
   0.03111931  0.65648753  0.46727889
   0.31412920  0.31459420  0.82721838
   0.33864985  0.33223131  0.16345679
   0.69635314  0.99178349  0.81901092
   0.95913473  0.68127768  0.21476577
   0.64944801  0.98581610  0.50063457
   0.35238462  0.33918755  0.50328658
   0.04596198  0.70877461  0.82757476
   0.72145457  0.06559507  0.14278645
   0.10832524  0.24540756  0.15396142
   0.46008041  0.91741745  0.81828100
   0.09485801  0.53323210  0.80690282
   0.24081157  0.43387951  0.49837162
   0.56119239  0.77524448  0.50527233
   0.42177520  0.19791335  0.48178711
   0.87003139  0.72651046  0.86207537
   0.74414327  0.89570310  0.14075450
   0.22849091  0.10829939  0.84749936
   0.90743816  0.47952735  0.17116998
   0.81450018  0.61480634  0.49280921
   0.54626335  0.08630718  0.15664349
   0.21531878  0.78408330  0.52912764
   0.46116724  0.54944968  0.81852328
   0.53533731  0.45222493  0.20296519
   0.89380541  0.11378486  0.85233331
   0.11314651  0.88983968  0.14654192
   0.79640891  0.21836768  0.46572941
   0.02048061  0.25710722  0.98871103
   0.36828583  0.95984865  0.66955642
   0.12758262  0.43394691  0.66341680
   0.54343766  0.65842919  0.66629628
   0.46334286  0.13133032  0.32753680
   0.71533223  0.74378198  0.00665461
   0.25580658  0.02888428  0.02389335
   0.92618861  0.36247551  0.34139621
   0.65888271  0.54878584  0.37095104
   0.07154624  0.63103925  0.63977120
   0.34046867  0.43662487  0.65210924
   0.41005878  0.31246549  0.32459228
   0.75582070  0.00230880  0.98662468
   0.97652541  0.70571681  0.01180367
   0.64020103  0.06235081  0.31770179
   0.57752146  0.88367757  0.65676523
   0.22483109  0.22943716  0.98866646
   0.85358846  0.52172164  0.33176991
 
 position of ions in cartesian coordinates  (Angst):
   5.42839383  3.94261670  7.25251694
  -1.20612301  2.63342785 11.93734120
  12.41735173  2.78125243  1.59661870
   3.30538850  7.84874243  7.53060344
   3.21956836  2.90849324  5.80605555
  -1.23820283 10.51535145 10.55013236
   5.25530878  9.21334208  1.65470388
   8.40566677  1.47307155  2.99343543
   8.76350197  8.97159611 12.41061240
  -3.76177865 11.52531458 12.30741289
   5.70226947  8.96355525 12.20087867
   8.39135910  9.20747178  1.70662452
   1.46321015  2.63534282  1.61304429
  -1.25615604  5.26173631  7.31636868
   9.90361265  4.16942478  3.12571785
   5.49280055  1.34231772  2.78176362
   1.76937298  5.20739176 10.67368588
   8.69471825  1.28814527  6.05255448
  -1.30975366 10.54826961  7.61026217
   5.42078301  6.67897703  3.34740906
   1.80897941 10.51267240 10.70540630
  -2.77197793  7.86740446 10.35082328
   8.75247753  6.59888102  6.24983114
  -1.26510235  5.21256147 10.53521014
   5.68768486  1.28982391  5.99349128
   5.80704258  6.80120831  6.58761357
  -2.83307453  7.80810445  7.27872213
   3.83662283  3.97184783  2.90142481
   3.30449723  7.83208037 10.69852209
  10.28813170  4.03273640  6.24956223
   3.02206005  0.05159522  1.81088520
   1.82758750  5.21193437  7.41392414
   1.79154808 10.38875490  7.50870712
   1.80445125  2.48553041 12.00017747
   8.39355019  6.61214805  3.14513131
   4.29983223 11.78885917 11.99329566
  10.89439058  0.20646791  1.47975968
  12.12183513  1.10441678  1.61275457
  -1.40968525  8.92350235 10.21419728
   0.11738692  5.38838298 11.17253034
  -1.72527479  6.83909323  6.79713605
   2.54801119  6.50697436  6.92080340
   7.01898172  1.66664735  6.62768745
   5.28823777 10.69325593 11.77988250
   6.74256549  9.74964977  1.80924182
  -5.12567164 10.51000969 12.36791019
   8.59890904  3.04869320  3.09525376
   5.47011249  5.70031200  7.56570566
   4.76657442  2.90724117  2.35707433
   2.43031968  8.94716677 11.22525796
   0.34791923 10.12709435  7.15983940
   9.34103192  5.06343984  6.89857167
   0.31571824  2.30323872 11.47361265
   2.09052824  1.17809541  2.31805995
   6.97377559  6.34725186  2.62017617
  11.21303743  3.53687144  2.22731814
  -2.33724362 11.02527884 11.57052229
  -1.81282071  3.81337418 11.00170167
  11.66369301  4.09198833  6.94376629
   4.82872122  7.98111564  7.00679409
  -1.74970122 11.68420489  6.30543146
   4.75618537  8.02751300 11.01590451
   4.80288976  8.16922779  2.78337622
   4.31724980  0.09171353  2.63676770
  -4.02312255  7.71166537  6.32822016
   2.36171169  3.72130855 11.30273751
   2.46829955  3.93038023  2.26012917
   3.02486559 11.70611023 11.20713475
   8.74343533  8.08238626  3.03679441
   2.35508634 11.63194349  6.86121760
   2.67093927  4.01331553  6.89292476
  -4.11487731  8.32700366 11.23701149
   9.66313406  0.83222771  2.05904349
  -0.15491695  2.89106452  2.09907059
   0.23382203 10.81257203 11.16370878
  -2.22074337  6.26986503 10.97523271
   0.45464643  5.11566909  6.80129860
   2.57723935  9.15170125  6.92435858
   4.61468322  2.36033651  6.62087885
   7.29590889  8.60602485 11.84038783
   4.24071219 10.58183321  1.97853644
   2.59360476  1.29151525 11.57919225
   9.40768358  5.70885769  2.44799617
   7.22776199  7.28947865  6.80676194
   7.07166257  1.06040486  2.21789180
  -2.31799883  9.22580326  7.19242405
   2.79323348  6.49175317 11.19224083
   4.39682009  5.35631630  2.82244485
  11.86323792  1.41304893 11.75322343
  -4.54442366 10.45880996  1.95487184
   9.71103988  2.63268416  6.46177242
  -1.32065828  3.02108326 13.45949007
  -1.36926600 11.30291428  9.11910236
  -1.10125434  5.10677431  9.03197580
   3.16432137  7.77849112  9.12376870
   5.62991035  1.58201241  4.53014753
   4.86496114  8.79537679  0.15673467
   3.38275245  0.36114426  0.36536855
  10.50863949  4.33600588  4.77878129
   5.48636953  6.50083803  5.12525023
  -3.25191161  7.41634241  8.68718549
   1.85622830  5.15649495  8.91242695
   3.63165321  3.70444193  4.46899665
  10.72696094  0.09220786 13.56835924
   8.78272645  8.37081646  0.27210242
   8.57911940  0.78719258  4.42966768
   2.08206720 10.42642554  8.98410843
   1.72919655  2.71370776 13.49410152
   8.39037085  6.19974069  4.62491372
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   74949

 maximum and minimum number of plane-waves per node :      1877     1870

 maximum number of plane-waves:     74949
 maximum index in each direction: 
   IXMAX=   27   IYMAX=   27   IZMAX=   27
   IXMIN=  -27   IYMIN=  -27   IZMIN=  -27


 real space projection operators:
  total allocation   :      44725.36 KBytes
  max/ min on nodes  :       1660.91        993.00


 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    55420. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7033. kBytes
   fftplans  :       1592. kBytes
   grid      :       6477. kBytes
   one-center:        484. kBytes
   wavefun   :       9834. kBytes
 
     INWAV:  cpu time      2.8442: real time      2.8566
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 55   NGY = 55   NGZ = 55
  (NGX  =168   NGY  =168   NGZ  =168)
  gives a total of 166375 points

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


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


 Maximum index for non-local projection operator          404
 Maximum index for augmentation-charges          331 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.135
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time      0.0033: real time      0.0035


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




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


    POTLOK:  cpu time      0.6082: real time      0.6106
    SETDIJ:  cpu time      1.8001: real time      1.8045
    TRIAL :  cpu time      2.9327: real time      2.9437
    CORREC:  cpu time      0.0005: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      5.3498: real time      5.3682

 eigenvalue-minimisations  :  3060
 total energy-change (2. order) :-0.1003961E+04  (-0.5902090E-04)
 number of electron     771.0000038 magnetization       1.0000001
 augmentation part      164.0890728 magnetization       0.0535401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.05786777
  Ewald energy   TEWEN  =     -6512.07937916
  -Hartree energ DENC   =    -63233.03561929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.14046255
  PAW double counting   =     84685.40218171   -92119.23718031
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21630.48599376
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96081889 eV

  energy without entropy =    -1003.96081889  energy(sigma->0) =    -1003.96081889


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




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


    TRIAL :  cpu time      2.5904: real time      2.5965
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5919: real time      2.5980

 eigenvalue-minimisations  :  2590
 total energy-change (2. order) :-0.2912665E-04  (-0.2912660E-04)
 number of electron     771.0000038 magnetization       1.0000001
 augmentation part      164.0890728 magnetization       0.0535401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.05786777
  Ewald energy   TEWEN  =     -6512.07937916
  -Hartree energ DENC   =    -63233.03561929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.14046255
  PAW double counting   =     84685.40218171   -92119.23718031
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21630.48602289
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96084802 eV

  energy without entropy =    -1003.96084802  energy(sigma->0) =    -1003.96084802


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




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


    TRIAL :  cpu time      1.8241: real time      1.8284
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.8251: real time      1.8297

 eigenvalue-minimisations  :  1470
 total energy-change (2. order) :-0.1935943E-05  (-0.1936217E-05)
 number of electron     771.0000038 magnetization       1.0000001
 augmentation part      164.0890728 magnetization       0.0535401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.05786777
  Ewald energy   TEWEN  =     -6512.07937916
  -Hartree energ DENC   =    -63233.03561929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.14046255
  PAW double counting   =     84685.40218171   -92119.23718031
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21630.48602483
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96084996 eV

  energy without entropy =    -1003.96084996  energy(sigma->0) =    -1003.96084996


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




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


    TRIAL :  cpu time      1.6658: real time      1.6698
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6668: real time      1.6711

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.4403119E-06  (-0.4399779E-06)
 number of electron     771.0000038 magnetization       1.0000001
 augmentation part      164.0890728 magnetization       0.0535401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.05786777
  Ewald energy   TEWEN  =     -6512.07937916
  -Hartree energ DENC   =    -63233.03561929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.14046255
  PAW double counting   =     84685.40218171   -92119.23718031
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21630.48602527
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96085040 eV

  energy without entropy =    -1003.96085040  energy(sigma->0) =    -1003.96085040


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




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


    TRIAL :  cpu time      1.5719: real time      1.5756
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1452: real time      0.1456
    --------------------------------------------
      LOOP:  cpu time      1.7185: real time      1.7226

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.1604349E-06  (-0.1606125E-06)
 number of electron     771.0000038 magnetization       1.0000001
 augmentation part      164.0972837 magnetization       0.0535221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.05786777
  Ewald energy   TEWEN  =     -6512.07937916
  -Hartree energ DENC   =    -63233.03561929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.14046255
  PAW double counting   =     84685.40218171   -92119.23718031
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21630.48602543
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96085056 eV

  energy without entropy =    -1003.96085056  energy(sigma->0) =    -1003.96085056


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




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


    POTLOK:  cpu time      0.4942: real time      0.4954
    SETDIJ:  cpu time      1.7821: real time      1.7863
    TRIAL :  cpu time      1.9388: real time      1.9450
    CORREC:  cpu time      3.2236: real time      3.2319
    CHARGE:  cpu time      0.1408: real time      0.1411
    --------------------------------------------
      LOOP:  cpu time      7.5808: real time      7.6010

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7089414E-04  (-0.3321623E-07)
 number of electron     771.0000038 magnetization       1.0000001
 augmentation part      164.0972770 magnetization       0.0535221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.05786777
  Ewald energy   TEWEN  =     -6512.07937916
  -Hartree energ DENC   =    -63233.55740585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.16185252
  PAW double counting   =     84684.60319221   -92118.79046088
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21629.63342968
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96092145 eV

  energy without entropy =    -1003.96092145  energy(sigma->0) =    -1003.96092145


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




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


    POTLOK:  cpu time      0.4410: real time      0.4420
    SETDIJ:  cpu time      1.8573: real time      1.8617
    TRIAL :  cpu time      1.9573: real time      1.9622
    CORREC:  cpu time      3.2095: real time      3.2173
    EDDIAG:  cpu time      0.5056: real time      0.5071
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      8.1093: real time      8.1297

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3918831E-07  (-0.3015855E-07)
 number of electron     771.0000038 magnetization       1.0000001
 augmentation part      164.0972708 magnetization       0.0535221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1019.05786777
  Ewald energy   TEWEN  =     -6512.07937916
  -Hartree energ DENC   =    -63233.55655546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.16181945
  PAW double counting   =     84684.60230743   -92118.78902844
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21629.63479469
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96092149 eV

  energy without entropy =    -1003.96092149  energy(sigma->0) =    -1003.96092149


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


  average scaling for gradient   0.8601


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -87.9825       2 -54.1033       3 -52.6711       4 -54.6244       5 -54.8583
       6 -50.7590       7 -51.8415       8 -52.1214       9 -50.1796      10-103.8496
      11-104.5899      12-103.9067      13-105.3561      14-106.0770      15-104.6317
      16-105.3677      17-106.2624      18-105.6614      19-105.0513      20-105.3050
      21-105.2919      22-104.1671      23-105.4343      24 -85.2472      25 -85.7053
      26 -85.1057      27 -84.3998      28 -85.3514      29 -85.3464      30 -84.7511
      31 -84.0587      32 -86.4950      33 -85.2647      34 -85.1262      35 -83.9912
      36 -85.9581      37 -86.0760      38-126.2692      39-122.9150      40-125.5880
      41-124.9152      42-127.1211      43-125.8782      44-125.4976      45-123.2020
      46-122.4222      47-123.5817      48-125.1027      49-125.3583      50-125.3314
      51-125.2776      52-124.9469      53-126.2622      54-124.5685      55-124.3934
      56-123.9451      57-122.6731      58-126.2620      59-125.1116      60-126.3217
      61-125.5461      62-125.1016      63-123.5874      64-124.5052      65-124.7257
      66-125.4193      67-125.2795      68-125.6599      69-124.0810      70-125.3489
      71-127.3320      72-122.4609      73-126.1588      74-124.0843      75-123.1089
      76-124.9084      77-126.1877      78-126.4120      79-127.5361      80-122.4988
      81-125.9332      82-124.7613      83-124.2227      84-125.2176      85-123.7764
      86-124.7697      87-125.5936      88-125.2984      89-126.7752      90-124.2306
      91-125.1584      92-125.5110      93-123.0376      94-125.5449      95-126.6577
      96-125.7310      97-123.4639      98-124.2115      99-124.7460     100-125.3118
     101-124.4423     102-126.3524     103-126.7622     104-127.1858     105-122.1770
     106-123.8721     107-125.3619     108-125.3640     109-124.5473
 
 
 
 E-fermi :  -0.6692     XC(G=0):  -6.8010     alpha+bet : -6.2607

 Fermi energy:        -0.6691692970

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8089      1.00000
      2    -140.5785      1.00000
      3    -140.0531      1.00000
      4    -138.6032      1.00000
      5    -138.0545      1.00000
      6    -137.7774      1.00000
      7    -136.6931      1.00000
      8    -136.1088      1.00000
      9    -115.3204      1.00000
     10    -107.0884      1.00000
     11    -106.9002      1.00000
     12    -106.4879      1.00000
     13    -106.2585      1.00000
     14    -106.1892      1.00000
     15    -106.1794      1.00000
     16    -106.1293      1.00000
     17    -106.1122      1.00000
     18    -105.8725      1.00000
     19    -105.4567      1.00000
     20    -105.4136      1.00000
     21    -104.9901      1.00000
     22    -104.7314      1.00000
     23    -104.6721      1.00000
     24     -95.0697      1.00000
     25     -95.0385      1.00000
     26     -95.0210      1.00000
     27     -94.8224      1.00000
     28     -94.7923      1.00000
     29     -94.7794      1.00000
     30     -94.2914      1.00000
     31     -94.2697      1.00000
     32     -94.2480      1.00000
     33     -92.8777      1.00000
     34     -92.8199      1.00000
     35     -92.7561      1.00000
     36     -92.3432      1.00000
     37     -92.2389      1.00000
     38     -92.2269      1.00000
     39     -92.0706      1.00000
     40     -91.9568      1.00000
     41     -91.9534      1.00000
     42     -90.9175      1.00000
     43     -90.9071      1.00000
     44     -90.8993      1.00000
     45     -90.3337      1.00000
     46     -90.3241      1.00000
     47     -90.3162      1.00000
     48     -71.3424      1.00000
     49     -71.1968      1.00000
     50     -71.1468      1.00000
     51     -66.8466      1.00000
     52     -66.8100      1.00000
     53     -66.7924      1.00000
     54     -66.6636      1.00000
     55     -66.6203      1.00000
     56     -66.6020      1.00000
     57     -66.2460      1.00000
     58     -66.2168      1.00000
     59     -66.1831      1.00000
     60     -66.0175      1.00000
     61     -65.9752      1.00000
     62     -65.9726      1.00000
     63     -65.9655      1.00000
     64     -65.9329      1.00000
     65     -65.9188      1.00000
     66     -65.9141      1.00000
     67     -65.8912      1.00000
     68     -65.8777      1.00000
     69     -65.8752      1.00000
     70     -65.8658      1.00000
     71     -65.8644      1.00000
     72     -65.8583      1.00000
     73     -65.8185      1.00000
     74     -65.7799      1.00000
     75     -65.6401      1.00000
     76     -65.6165      1.00000
     77     -65.5455      1.00000
     78     -65.2035      1.00000
     79     -65.1961      1.00000
     80     -65.1800      1.00000
     81     -65.1699      1.00000
     82     -65.1484      1.00000
     83     -65.0781      1.00000
     84     -64.7633      1.00000
     85     -64.7242      1.00000
     86     -64.6675      1.00000
     87     -64.4947      1.00000
     88     -64.4630      1.00000
     89     -64.4436      1.00000
     90     -64.4186      1.00000
     91     -64.4078      1.00000
     92     -64.3482      1.00000
     93     -25.8435      1.00000
     94     -25.8207      1.00000
     95     -25.3527      1.00000
     96     -24.9795      1.00000
     97     -24.8923      1.00000
     98     -24.7348      1.00000
     99     -24.7165      1.00000
    100     -24.6610      1.00000
    101     -24.5552      1.00000
    102     -24.4869      1.00000
    103     -23.9659      1.00000
    104     -23.9605      1.00000
    105     -23.7565      1.00000
    106     -23.6124      1.00000
    107     -23.5170      1.00000
    108     -23.4402      1.00000
    109     -23.4187      1.00000
    110     -23.3073      1.00000
    111     -23.1127      1.00000
    112     -23.0125      1.00000
    113     -22.9733      1.00000
    114     -22.9388      1.00000
    115     -22.9120      1.00000
    116     -22.8535      1.00000
    117     -22.7142      1.00000
    118     -22.6989      1.00000
    119     -22.5280      1.00000
    120     -22.4888      1.00000
    121     -22.4776      1.00000
    122     -22.4186      1.00000
    123     -22.3321      1.00000
    124     -22.2142      1.00000
    125     -22.1962      1.00000
    126     -22.1083      1.00000
    127     -22.0492      1.00000
    128     -22.0053      1.00000
    129     -21.9995      1.00000
    130     -21.9700      1.00000
    131     -21.9152      1.00000
    132     -21.8489      1.00000
    133     -21.8417      1.00000
    134     -21.8221      1.00000
    135     -21.6827      1.00000
    136     -21.6674      1.00000
    137     -21.6636      1.00000
    138     -21.5690      1.00000
    139     -21.4365      1.00000
    140     -21.4017      1.00000
    141     -21.3184      1.00000
    142     -21.1205      1.00000
    143     -21.0995      1.00000
    144     -21.0513      1.00000
    145     -20.9989      1.00000
    146     -20.9503      1.00000
    147     -20.8752      1.00000
    148     -20.8595      1.00000
    149     -20.7859      1.00000
    150     -20.7292      1.00000
    151     -20.4611      1.00000
    152     -20.3003      1.00000
    153     -20.2666      1.00000
    154     -20.0499      1.00000
    155     -19.7939      1.00000
    156     -19.7919      1.00000
    157     -19.6733      1.00000
    158     -19.4185      1.00000
    159     -19.2343      1.00000
    160     -19.0388      1.00000
    161     -18.9133      1.00000
    162     -18.6238      1.00000
    163     -18.5461      1.00000
    164     -18.3711      1.00000
    165     -14.4168      1.00000
    166     -14.3370      1.00000
    167     -13.4765      1.00000
    168     -13.1787      1.00000
    169     -12.7303      1.00000
    170     -12.4075      1.00000
    171     -12.3001      1.00000
    172     -12.1911      1.00000
    173     -11.9507      1.00000
    174     -11.7611      1.00000
    175     -11.5406      1.00000
    176     -11.4389      1.00000
    177     -11.3559      1.00000
    178     -11.1077      1.00000
    179     -11.0682      1.00000
    180     -10.9808      1.00000
    181     -10.7333      1.00000
    182     -10.4897      1.00000
    183     -10.4298      1.00000
    184     -10.3827      1.00000
    185     -10.3476      1.00000
    186     -10.1842      1.00000
    187     -10.1177      1.00000
    188     -10.0388      1.00000
    189      -9.8544      1.00000
    190      -9.7678      1.00000
    191      -9.6813      1.00000
    192      -9.6443      1.00000
    193      -9.6031      1.00000
    194      -9.5336      1.00000
    195      -9.4415      1.00000
    196      -9.3615      1.00000
    197      -9.3008      1.00000
    198      -9.2593      1.00000
    199      -9.1435      1.00000
    200      -9.0687      1.00000
    201      -8.9742      1.00000
    202      -8.8764      1.00000
    203      -8.8412      1.00000
    204      -8.7730      1.00000
    205      -8.7012      1.00000
    206      -8.6522      1.00000
    207      -8.5976      1.00000
    208      -8.5838      1.00000
    209      -8.4353      1.00000
    210      -8.3930      1.00000
    211      -8.3377      1.00000
    212      -8.2532      1.00000
    213      -8.2458      1.00000
    214      -8.2167      1.00000
    215      -8.1375      1.00000
    216      -8.0265      1.00000
    217      -7.9496      1.00000
    218      -7.9420      1.00000
    219      -7.8960      1.00000
    220      -7.8272      1.00000
    221      -7.8050      1.00000
    222      -7.7080      1.00000
    223      -7.6586      1.00000
    224      -7.5664      1.00000
    225      -7.5522      1.00000
    226      -7.4759      1.00000
    227      -7.4091      1.00000
    228      -7.3727      1.00000
    229      -7.2800      1.00000
    230      -7.2050      1.00000
    231      -7.1798      1.00000
    232      -7.1362      1.00000
    233      -7.1175      1.00000
    234      -7.0574      1.00000
    235      -6.9841      1.00000
    236      -6.9578      1.00000
    237      -6.8990      1.00000
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    239      -6.7811      1.00000
    240      -6.7020      1.00000
    241      -6.6442      1.00000
    242      -6.5933      1.00000
    243      -6.5244      1.00000
    244      -6.4725      1.00000
    245      -6.4192      1.00000
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    247      -6.3568      1.00000
    248      -6.3302      1.00000
    249      -6.2906      1.00000
    250      -6.2604      1.00000
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    255      -6.0750      1.00000
    256      -6.0444      1.00000
    257      -6.0278      1.00000
    258      -6.0039      1.00000
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    387       3.0905      0.00000
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    389       4.0461      0.00000
    390       4.2161      0.00000
    391       4.4464      0.00000
    392       4.5210      0.00000
    393       4.7227      0.00000
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    411       6.1670      0.00000
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    414       6.2722      0.00000
    415       6.4162      0.00000
    416       6.4501      0.00000
    417       6.4835      0.00000
    418       6.5547      0.00000
    419       6.5818      0.00000
    420       6.6661      0.00000
    421       6.6727      0.00000
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    449       7.6582      0.00000
    450       7.6896      0.00000
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    452       7.7335      0.00000
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    477       8.4369      0.00000
    478       8.4787      0.00000
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    480       8.5196      0.00000
    481       8.5439      0.00000
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    519       9.8331      0.00000
    520       9.8526      0.00000
 Fermi energy:        -0.6691692970

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7143      1.00000
      2    -140.5784      1.00000
      3    -140.0532      1.00000
      4    -138.6031      1.00000
      5    -138.0545      1.00000
      6    -137.7774      1.00000
      7    -136.6932      1.00000
      8    -136.1088      1.00000
      9    -115.3236      1.00000
     10    -107.0884      1.00000
     11    -106.9002      1.00000
     12    -106.4878      1.00000
     13    -106.2585      1.00000
     14    -106.1892      1.00000
     15    -106.1794      1.00000
     16    -106.1293      1.00000
     17    -106.1122      1.00000
     18    -105.8725      1.00000
     19    -105.4567      1.00000
     20    -105.4136      1.00000
     21    -104.9901      1.00000
     22    -104.7314      1.00000
     23    -104.6721      1.00000
     24     -94.9340      1.00000
     25     -94.9186      1.00000
     26     -94.8503      1.00000
     27     -94.8222      1.00000
     28     -94.7922      1.00000
     29     -94.7793      1.00000
     30     -94.2914      1.00000
     31     -94.2697      1.00000
     32     -94.2480      1.00000
     33     -92.8777      1.00000
     34     -92.8200      1.00000
     35     -92.7561      1.00000
     36     -92.3432      1.00000
     37     -92.2389      1.00000
     38     -92.2269      1.00000
     39     -92.0706      1.00000
     40     -91.9568      1.00000
     41     -91.9534      1.00000
     42     -90.9175      1.00000
     43     -90.9071      1.00000
     44     -90.8993      1.00000
     45     -90.3337      1.00000
     46     -90.3241      1.00000
     47     -90.3162      1.00000
     48     -71.3474      1.00000
     49     -71.1988      1.00000
     50     -71.1484      1.00000
     51     -66.8466      1.00000
     52     -66.8099      1.00000
     53     -66.7924      1.00000
     54     -66.6636      1.00000
     55     -66.6203      1.00000
     56     -66.6020      1.00000
     57     -66.2458      1.00000
     58     -66.2167      1.00000
     59     -66.1830      1.00000
     60     -66.0175      1.00000
     61     -65.9752      1.00000
     62     -65.9726      1.00000
     63     -65.9655      1.00000
     64     -65.9328      1.00000
     65     -65.9189      1.00000
     66     -65.9141      1.00000
     67     -65.8911      1.00000
     68     -65.8777      1.00000
     69     -65.8752      1.00000
     70     -65.8658      1.00000
     71     -65.8644      1.00000
     72     -65.8583      1.00000
     73     -65.8185      1.00000
     74     -65.7799      1.00000
     75     -65.6401      1.00000
     76     -65.6165      1.00000
     77     -65.5455      1.00000
     78     -65.2035      1.00000
     79     -65.1961      1.00000
     80     -65.1800      1.00000
     81     -65.1699      1.00000
     82     -65.1484      1.00000
     83     -65.0781      1.00000
     84     -64.7633      1.00000
     85     -64.7242      1.00000
     86     -64.6675      1.00000
     87     -64.4947      1.00000
     88     -64.4630      1.00000
     89     -64.4436      1.00000
     90     -64.4186      1.00000
     91     -64.4078      1.00000
     92     -64.3482      1.00000
     93     -25.8434      1.00000
     94     -25.7853      1.00000
     95     -25.2999      1.00000
     96     -24.9752      1.00000
     97     -24.8923      1.00000
     98     -24.7165      1.00000
     99     -24.6789      1.00000
    100     -24.6606      1.00000
    101     -24.5544      1.00000
    102     -24.4868      1.00000
    103     -23.9655      1.00000
    104     -23.9128      1.00000
    105     -23.7564      1.00000
    106     -23.6119      1.00000
    107     -23.4910      1.00000
    108     -23.4357      1.00000
    109     -23.4178      1.00000
    110     -23.2565      1.00000
    111     -23.1126      1.00000
    112     -23.0116      1.00000
    113     -22.9721      1.00000
    114     -22.9373      1.00000
    115     -22.9119      1.00000
    116     -22.7662      1.00000
    117     -22.7139      1.00000
    118     -22.6987      1.00000
    119     -22.5271      1.00000
    120     -22.4859      1.00000
    121     -22.4760      1.00000
    122     -22.4166      1.00000
    123     -22.3320      1.00000
    124     -22.2141      1.00000
    125     -22.1961      1.00000
    126     -22.1081      1.00000
    127     -22.0423      1.00000
    128     -22.0043      1.00000
    129     -21.9995      1.00000
    130     -21.9698      1.00000
    131     -21.9155      1.00000
    132     -21.8488      1.00000
    133     -21.8416      1.00000
    134     -21.8206      1.00000
    135     -21.6817      1.00000
    136     -21.6674      1.00000
    137     -21.6636      1.00000
    138     -21.5689      1.00000
    139     -21.4365      1.00000
    140     -21.4017      1.00000
    141     -21.3184      1.00000
    142     -21.1205      1.00000
    143     -21.0980      1.00000
    144     -21.0511      1.00000
    145     -20.9986      1.00000
    146     -20.9502      1.00000
    147     -20.8747      1.00000
    148     -20.8591      1.00000
    149     -20.7858      1.00000
    150     -20.7290      1.00000
    151     -20.4610      1.00000
    152     -20.3003      1.00000
    153     -20.2666      1.00000
    154     -20.0495      1.00000
    155     -19.7938      1.00000
    156     -19.7919      1.00000
    157     -19.6732      1.00000
    158     -19.4185      1.00000
    159     -19.2343      1.00000
    160     -19.0388      1.00000
    161     -18.9133      1.00000
    162     -18.6238      1.00000
    163     -18.5461      1.00000
    164     -18.3711      1.00000
    165     -14.4120      1.00000
    166     -14.2555      1.00000
    167     -13.4286      1.00000
    168     -13.1786      1.00000
    169     -12.6790      1.00000
    170     -12.3821      1.00000
    171     -12.2696      1.00000
    172     -12.1888      1.00000
    173     -11.9494      1.00000
    174     -11.7588      1.00000
    175     -11.5375      1.00000
    176     -11.4102      1.00000
    177     -11.3528      1.00000
    178     -11.0956      1.00000
    179     -11.0658      1.00000
    180     -10.9781      1.00000
    181     -10.7130      1.00000
    182     -10.4764      1.00000
    183     -10.4150      1.00000
    184     -10.3702      1.00000
    185     -10.3431      1.00000
    186     -10.1775      1.00000
    187     -10.0942      1.00000
    188     -10.0130      1.00000
    189      -9.8503      1.00000
    190      -9.7537      1.00000
    191      -9.6777      1.00000
    192      -9.6321      1.00000
    193      -9.5980      1.00000
    194      -9.5305      1.00000
    195      -9.4301      1.00000
    196      -9.3568      1.00000
    197      -9.2965      1.00000
    198      -9.2485      1.00000
    199      -9.1122      1.00000
    200      -9.0438      1.00000
    201      -8.9677      1.00000
    202      -8.8725      1.00000
    203      -8.8411      1.00000
    204      -8.7719      1.00000
    205      -8.7007      1.00000
    206      -8.6425      1.00000
    207      -8.5940      1.00000
    208      -8.5768      1.00000
    209      -8.4320      1.00000
    210      -8.3775      1.00000
    211      -8.3051      1.00000
    212      -8.2474      1.00000
    213      -8.2226      1.00000
    214      -8.2033      1.00000
    215      -8.1187      1.00000
    216      -8.0055      1.00000
    217      -7.9489      1.00000
    218      -7.9397      1.00000
    219      -7.8937      1.00000
    220      -7.8253      1.00000
    221      -7.8042      1.00000
    222      -7.7033      1.00000
    223      -7.6568      1.00000
    224      -7.5610      1.00000
    225      -7.4963      1.00000
    226      -7.4536      1.00000
    227      -7.4038      1.00000
    228      -7.3486      1.00000
    229      -7.2772      1.00000
    230      -7.1924      1.00000
    231      -7.1680      1.00000
    232      -7.1344      1.00000
    233      -7.0517      1.00000
    234      -7.0398      1.00000
    235      -6.9775      1.00000
    236      -6.9532      1.00000
    237      -6.8883      1.00000
    238      -6.8242      1.00000
    239      -6.7791      1.00000
    240      -6.6761      1.00000
    241      -6.6381      1.00000
    242      -6.5708      1.00000
    243      -6.5107      1.00000
    244      -6.4684      1.00000
    245      -6.4068      1.00000
    246      -6.3821      1.00000
    247      -6.3538      1.00000
    248      -6.3244      1.00000
    249      -6.2876      1.00000
    250      -6.2595      1.00000
    251      -6.2040      1.00000
    252      -6.1551      1.00000
    253      -6.1300      1.00000
    254      -6.1023      1.00000
    255      -6.0643      1.00000
    256      -6.0311      1.00000
    257      -6.0220      1.00000
    258      -5.9974      1.00000
    259      -5.9665      1.00000
    260      -5.9288      1.00000
    261      -5.8363      1.00000
    262      -5.8137      1.00000
    263      -5.7949      1.00000
    264      -5.7755      1.00000
    265      -5.7116      1.00000
    266      -5.6596      1.00000
    267      -5.6268      1.00000
    268      -5.6079      1.00000
    269      -5.5876      1.00000
    270      -5.5643      1.00000
    271      -5.5471      1.00000
    272      -5.5168      1.00000
    273      -5.4676      1.00000
    274      -5.4618      1.00000
    275      -5.4285      1.00000
    276      -5.4120      1.00000
    277      -5.3973      1.00000
    278      -5.3728      1.00000
    279      -5.3481      1.00000
    280      -5.3218      1.00000
    281      -5.2947      1.00000
    282      -5.2868      1.00000
    283      -5.2372      1.00000
    284      -5.2295      1.00000
    285      -5.1898      1.00000
    286      -5.1669      1.00000
    287      -5.1409      1.00000
    288      -5.1007      1.00000
    289      -5.0680      1.00000
    290      -5.0389      1.00000
    291      -5.0072      1.00000
    292      -4.9746      1.00000
    293      -4.9370      1.00000
    294      -4.8906      1.00000
    295      -4.8751      1.00000
    296      -4.8631      1.00000
    297      -4.8496      1.00000
    298      -4.8275      1.00000
    299      -4.7970      1.00000
    300      -4.7739      1.00000
    301      -4.7552      1.00000
    302      -4.7366      1.00000
    303      -4.7021      1.00000
    304      -4.6825      1.00000
    305      -4.6357      1.00000
    306      -4.5915      1.00000
    307      -4.5377      1.00000
    308      -4.5274      1.00000
    309      -4.4989      1.00000
    310      -4.4429      1.00000
    311      -4.4044      1.00000
    312      -4.3417      1.00000
    313      -4.3276      1.00000
    314      -4.2942      1.00000
    315      -4.2605      1.00000
    316      -4.2489      1.00000
    317      -4.2078      1.00000
    318      -4.1738      1.00000
    319      -4.1569      1.00000
    320      -4.1524      1.00000
    321      -4.1231      1.00000
    322      -4.0868      1.00000
    323      -4.0708      1.00000
    324      -4.0647      1.00000
    325      -4.0400      1.00000
    326      -4.0149      1.00000
    327      -3.9995      1.00000
    328      -3.9539      1.00000
    329      -3.9344      1.00000
    330      -3.8975      1.00000
    331      -3.8946      1.00000
    332      -3.8094      1.00000
    333      -3.7811      1.00000
    334      -3.7531      1.00000
    335      -3.7230      1.00000
    336      -3.6955      1.00000
    337      -3.6756      1.00000
    338      -3.6438      1.00000
    339      -3.6176      1.00000
    340      -3.5926      1.00000
    341      -3.5671      1.00000
    342      -3.5422      1.00000
    343      -3.5003      1.00000
    344      -3.4542      1.00000
    345      -3.4378      1.00000
    346      -3.3835      1.00000
    347      -3.3648      1.00000
    348      -3.3108      1.00000
    349      -3.3074      1.00000
    350      -3.2474      1.00000
    351      -3.2139      1.00000
    352      -3.0898      1.00000
    353      -3.0462      1.00000
    354      -3.0205      1.00000
    355      -2.9947      1.00000
    356      -2.9471      1.00000
    357      -2.9170      1.00000
    358      -2.9039      1.00000
    359      -2.8595      1.00000
    360      -2.8254      1.00000
    361      -2.8132      1.00000
    362      -2.7800      1.00000
    363      -2.7615      1.00000
    364      -2.7121      1.00000
    365      -2.6724      1.00000
    366      -2.6135      1.00000
    367      -2.5764      1.00000
    368      -2.5425      1.00000
    369      -2.4367      1.00000
    370      -2.4056      1.00000
    371      -2.3103      1.00000
    372      -2.1945      1.00000
    373      -2.1248      1.00000
    374      -1.9807      1.00000
    375      -1.7671      1.00000
    376      -1.7434      1.00000
    377      -1.7232      1.00000
    378      -1.7123      1.00000
    379      -1.6850      1.00000
    380      -1.5316      1.00000
    381      -1.3659      1.00000
    382      -1.3172      1.00000
    383      -1.1923      1.00000
    384      -1.1731      1.00000
    385      -1.0209      1.00000
    386       0.4517      0.00000
    387       3.2132      0.00000
    388       3.7297      0.00000
    389       4.2601      0.00000
    390       4.3970      0.00000
    391       4.6761      0.00000
    392       4.7804      0.00000
    393       4.8639      0.00000
    394       4.9336      0.00000
    395       4.9932      0.00000
    396       5.1805      0.00000
    397       5.3535      0.00000
    398       5.4087      0.00000
    399       5.4412      0.00000
    400       5.4932      0.00000
    401       5.5561      0.00000
    402       5.6171      0.00000
    403       5.7200      0.00000
    404       5.7821      0.00000
    405       5.8538      0.00000
    406       5.9214      0.00000
    407       6.0250      0.00000
    408       6.0394      0.00000
    409       6.0762      0.00000
    410       6.1439      0.00000
    411       6.2064      0.00000
    412       6.2137      0.00000
    413       6.2736      0.00000
    414       6.3146      0.00000
    415       6.4250      0.00000
    416       6.4630      0.00000
    417       6.5099      0.00000
    418       6.5699      0.00000
    419       6.6006      0.00000
    420       6.6812      0.00000
    421       6.6947      0.00000
    422       6.7244      0.00000
    423       6.7692      0.00000
    424       6.7907      0.00000
    425       6.8065      0.00000
    426       6.8284      0.00000
    427       6.8764      0.00000
    428       6.9560      0.00000
    429       6.9921      0.00000
    430       7.0459      0.00000
    431       7.0692      0.00000
    432       7.1206      0.00000
    433       7.1406      0.00000
    434       7.1917      0.00000
    435       7.2077      0.00000
    436       7.2154      0.00000
    437       7.2875      0.00000
    438       7.3138      0.00000
    439       7.3377      0.00000
    440       7.3675      0.00000
    441       7.4042      0.00000
    442       7.4635      0.00000
    443       7.4821      0.00000
    444       7.5244      0.00000
    445       7.5871      0.00000
    446       7.6134      0.00000
    447       7.6229      0.00000
    448       7.6422      0.00000
    449       7.6627      0.00000
    450       7.7017      0.00000
    451       7.7328      0.00000
    452       7.7511      0.00000
    453       7.7833      0.00000
    454       7.8171      0.00000
    455       7.8600      0.00000
    456       7.8787      0.00000
    457       7.8892      0.00000
    458       7.9131      0.00000
    459       7.9204      0.00000
    460       7.9450      0.00000
    461       7.9794      0.00000
    462       8.0130      0.00000
    463       8.0494      0.00000
    464       8.0732      0.00000
    465       8.1060      0.00000
    466       8.1472      0.00000
    467       8.1640      0.00000
    468       8.1969      0.00000
    469       8.2244      0.00000
    470       8.2602      0.00000
    471       8.2684      0.00000
    472       8.3207      0.00000
    473       8.3505      0.00000
    474       8.3743      0.00000
    475       8.4090      0.00000
    476       8.4323      0.00000
    477       8.4483      0.00000
    478       8.4867      0.00000
    479       8.5067      0.00000
    480       8.5315      0.00000
    481       8.5490      0.00000
    482       8.5781      0.00000
    483       8.5946      0.00000
    484       8.6405      0.00000
    485       8.6638      0.00000
    486       8.6909      0.00000
    487       8.7911      0.00000
    488       8.7947      0.00000
    489       8.8201      0.00000
    490       8.8711      0.00000
    491       8.8839      0.00000
    492       8.9441      0.00000
    493       8.9576      0.00000
    494       8.9858      0.00000
    495       9.0244      0.00000
    496       9.0483      0.00000
    497       9.0854      0.00000
    498       9.1187      0.00000
    499       9.1262      0.00000
    500       9.1666      0.00000
    501       9.1876      0.00000
    502       9.2474      0.00000
    503       9.2925      0.00000
    504       9.3563      0.00000
    505       9.3618      0.00000
    506       9.3756      0.00000
    507       9.4186      0.00000
    508       9.4724      0.00000
    509       9.5025      0.00000
    510       9.5379      0.00000
    511       9.5512      0.00000
    512       9.5949      0.00000
    513       9.6617      0.00000
    514       9.6783      0.00000
    515       9.7058      0.00000
    516       9.7400      0.00000
    517       9.7821      0.00000
    518       9.7847      0.00000
    519       9.8475      0.00000
    520       9.8923      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
-79.917  16.315 -16.474   0.153  -0.013  -0.069   0.134  -0.012
 16.315   3.734  -6.554  -0.022   0.002   0.008  -0.020   0.003
-16.474  -6.554  15.572   0.029  -0.009  -0.025   0.012  -0.002
  0.153  -0.022   0.029 -74.133  -0.004  -0.008 -64.608   0.002
 -0.013   0.002  -0.009  -0.004 -74.163   0.011   0.002 -64.655
 -0.069   0.008  -0.025  -0.008   0.011 -74.118  -0.002   0.011
  0.134  -0.020   0.012 -64.608   0.002  -0.002 -56.362   0.006
 -0.012   0.003  -0.002   0.002 -64.655   0.011   0.006 -56.417
 -0.061   0.008  -0.012  -0.002   0.011 -64.616   0.001   0.010
  0.085  -0.015  -0.002   7.927  -0.048  -0.042   4.431  -0.054
 -0.013   0.002   0.020  -0.048   8.096  -0.008  -0.054   4.621
 -0.035   0.014   0.014  -0.042  -0.008   8.112  -0.046  -0.011
 -0.004   0.021  -0.012  -0.056  -0.004   0.119  -0.050  -0.004
  0.001   0.024  -0.015  -0.013   0.120  -0.004  -0.011   0.104
 -0.029  -0.023   0.015  -0.073  -0.008   0.028  -0.064  -0.006
  0.013   0.005  -0.000  -0.004  -0.045  -0.007  -0.004  -0.039
 -0.003  -0.045   0.034  -0.127   0.003  -0.038  -0.111   0.003
  0.046  -0.008  -0.079   0.031  -0.002  -0.091   0.030  -0.001
  0.050  -0.010  -0.094   0.005  -0.090  -0.002   0.006  -0.081
 -0.032   0.008   0.104   0.051   0.010  -0.019   0.046   0.010
  0.004  -0.001  -0.031  -0.002   0.033   0.007  -0.001   0.031
 -0.092   0.020   0.169   0.087   0.001   0.035   0.079   0.000
 -0.078  -0.032   0.031  -0.013   0.006   0.052  -0.007   0.007
 -0.090  -0.038   0.038  -0.003   0.050   0.006  -0.001   0.040
  0.081   0.042  -0.046  -0.023  -0.015   0.012  -0.019  -0.014
 -0.018  -0.013   0.012   0.006  -0.026  -0.011   0.007  -0.021
  0.167   0.067  -0.073  -0.039  -0.004  -0.034  -0.031  -0.005
 -0.004   0.001   0.013  -0.037  -0.003   0.009  -0.026  -0.002
 -0.005  -0.001   0.013   0.008   0.010   0.012   0.006   0.007
 -0.002   0.001   0.007  -0.032   0.011  -0.005  -0.023   0.007
  0.003   0.001  -0.006  -0.016  -0.021  -0.005  -0.011  -0.015
  0.001   0.000  -0.003  -0.005   0.004  -0.009  -0.003   0.003
  0.003   0.001  -0.006  -0.019  -0.022   0.002  -0.014  -0.015
  0.008   0.001  -0.019  -0.019  -0.003  -0.027  -0.013  -0.002
  0.007   0.002  -0.008   0.052   0.008  -0.001   0.059   0.007
  0.009   0.006  -0.000  -0.017  -0.007  -0.010  -0.017  -0.011
  0.004   0.001  -0.006   0.052  -0.004   0.006   0.056  -0.010
 -0.004  -0.004  -0.001   0.025   0.030   0.010   0.026   0.035
 -0.002  -0.002  -0.000   0.006  -0.008   0.017   0.007  -0.009
 -0.006  -0.005  -0.001   0.030   0.019  -0.002   0.033   0.027
 -0.014  -0.009   0.000   0.027   0.006   0.024   0.030   0.006
 pseudopotential strength for first ion, spin component:           2
-79.917  16.315 -16.475   0.152  -0.013  -0.068   0.134  -0.012
 16.315   3.734  -6.552  -0.022   0.002   0.008  -0.019   0.003
-16.475  -6.552  15.580   0.029  -0.009  -0.024   0.011  -0.002
  0.152  -0.022   0.029 -74.137  -0.003  -0.009 -64.612   0.002
 -0.013   0.002  -0.009  -0.003 -74.164   0.010   0.002 -64.656
 -0.068   0.008  -0.024  -0.009   0.010 -74.119  -0.003   0.010
  0.134  -0.019   0.011 -64.612   0.002  -0.003 -56.365   0.006
 -0.012   0.003  -0.002   0.002 -64.656   0.010   0.006 -56.418
 -0.060   0.007  -0.011  -0.003   0.010 -64.617   0.001   0.010
  0.084  -0.015  -0.004   7.927  -0.047  -0.044   4.430  -0.053
 -0.013   0.002   0.020  -0.047   8.094  -0.010  -0.053   4.620
 -0.034   0.014   0.014  -0.044  -0.010   8.109  -0.048  -0.013
 -0.005   0.022  -0.013  -0.055  -0.003   0.119  -0.049  -0.004
  0.002   0.023  -0.014  -0.013   0.119  -0.003  -0.012   0.104
 -0.028  -0.023   0.015  -0.073  -0.008   0.028  -0.064  -0.006
  0.012   0.006  -0.002  -0.003  -0.045  -0.007  -0.004  -0.038
 -0.002  -0.044   0.032  -0.126   0.003  -0.038  -0.110   0.003
  0.049  -0.009  -0.080   0.029  -0.003  -0.091   0.028  -0.002
  0.050  -0.009  -0.095   0.005  -0.089  -0.003   0.007  -0.080
 -0.033   0.008   0.104   0.050   0.010  -0.018   0.046   0.010
  0.006  -0.001  -0.032  -0.003   0.033   0.007  -0.002   0.030
 -0.093   0.019   0.168   0.086   0.001   0.035   0.078   0.000
 -0.081  -0.032   0.030  -0.011   0.007   0.052  -0.005   0.007
 -0.088  -0.038   0.037  -0.004   0.050   0.007  -0.002   0.040
  0.082   0.042  -0.045  -0.023  -0.015   0.012  -0.018  -0.014
 -0.020  -0.013   0.012   0.007  -0.025  -0.011   0.007  -0.020
  0.166   0.067  -0.071  -0.038  -0.003  -0.034  -0.030  -0.004
 -0.005   0.001   0.014  -0.036  -0.003   0.010  -0.025  -0.002
 -0.005  -0.001   0.014   0.009   0.010   0.012   0.007   0.007
 -0.003   0.001   0.007  -0.032   0.011  -0.005  -0.023   0.007
  0.003   0.001  -0.006  -0.016  -0.021  -0.005  -0.011  -0.015
  0.001   0.000  -0.003  -0.005   0.005  -0.009  -0.003   0.003
  0.003   0.001  -0.005  -0.019  -0.021   0.003  -0.013  -0.015
  0.008   0.001  -0.019  -0.019  -0.002  -0.027  -0.014  -0.002
  0.007   0.002  -0.008   0.048   0.006  -0.003   0.055   0.006
  0.009   0.007   0.000  -0.017  -0.007  -0.012  -0.017  -0.011
  0.005   0.001  -0.006   0.051  -0.005   0.006   0.055  -0.011
 -0.004  -0.004  -0.002   0.024   0.031   0.010   0.026   0.035
 -0.002  -0.002  -0.000   0.006  -0.007   0.017   0.007  -0.008
 -0.006  -0.005  -0.002   0.027   0.018  -0.003   0.030   0.026
 -0.013  -0.009  -0.000   0.025   0.006   0.025   0.029   0.005
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.002   0.004   0.002   0.000  -0.000  -0.003  -0.000   0.001   0.000   0.000   0.000  -0.001  -0.001   0.001  -0.000
  0.002   0.960   0.003  -0.324   0.099   0.140   0.346  -0.109  -0.153  -0.008   0.003   0.003  -0.176  -0.205   0.232  -0.064
  0.004   0.003   0.000  -0.001   0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.001   0.001  -0.001   0.000
  0.002  -0.324  -0.001   4.123   0.444   0.374  -2.295  -0.477  -0.401   0.055   0.010   0.009  -0.152  -0.076  -0.005  -0.074
  0.000   0.099   0.000   0.444   2.331   0.142  -0.477  -0.372  -0.153   0.011   0.011   0.003  -0.042   0.038   0.042   0.004
 -0.000   0.140   0.001   0.374   0.142   2.398  -0.400  -0.153  -0.445   0.009   0.003   0.012   0.056  -0.014  -0.017   0.038
 -0.003   0.346   0.001  -2.295  -0.477  -0.400   2.482   0.511   0.429  -0.059  -0.012  -0.010   0.166   0.082   0.006   0.081
 -0.000  -0.109  -0.000  -0.477  -0.372  -0.153   0.511   0.420   0.165  -0.012  -0.010  -0.004   0.046  -0.042  -0.046  -0.004
  0.001  -0.153  -0.001  -0.401  -0.153  -0.445   0.429   0.165   0.501  -0.010  -0.004  -0.012  -0.061   0.015   0.018  -0.041
  0.000  -0.008  -0.000   0.055   0.011   0.009  -0.059  -0.012  -0.010   0.001   0.000   0.000  -0.005  -0.002  -0.001  -0.003
  0.000   0.003   0.000   0.010   0.011   0.003  -0.012  -0.010  -0.004   0.000   0.000   0.000  -0.002   0.002   0.001   0.000
  0.000   0.003   0.000   0.009   0.003   0.012  -0.010  -0.004  -0.012   0.000   0.000   0.000   0.002  -0.001  -0.001   0.001
 -0.001  -0.176   0.001  -0.152  -0.042   0.056   0.166   0.046  -0.061  -0.005  -0.002   0.002   2.001  -0.027   0.032  -0.007
 -0.001  -0.205   0.001  -0.076   0.038  -0.014   0.082  -0.042   0.015  -0.002   0.002  -0.001  -0.027   1.990   0.043  -0.006
  0.001   0.232  -0.001  -0.005   0.042  -0.017   0.006  -0.046   0.018  -0.001   0.001  -0.001   0.032   0.043   1.969   0.013
 -0.000  -0.064   0.000  -0.074   0.004   0.038   0.081  -0.004  -0.041  -0.003   0.000   0.001  -0.007  -0.006   0.013   2.003
  0.002   0.373  -0.002  -0.060   0.016   0.005   0.067  -0.017  -0.006  -0.003   0.000   0.001   0.045   0.062  -0.073   0.015
 -0.001   0.043   0.000   0.064   0.021   0.008  -0.069  -0.023  -0.008   0.002   0.001   0.000  -0.022   0.005  -0.007  -0.001
 -0.001   0.050   0.000   0.016   0.002   0.018  -0.017  -0.002  -0.020   0.000  -0.000   0.000   0.005  -0.017  -0.012  -0.001
  0.001  -0.058  -0.000   0.043   0.002  -0.012  -0.047  -0.002   0.013   0.001   0.000  -0.000  -0.007  -0.012  -0.006  -0.003
 -0.000   0.016   0.000   0.027   0.016   0.012  -0.029  -0.018  -0.014   0.001   0.000   0.000  -0.001  -0.001  -0.003  -0.012
  0.001  -0.099  -0.001   0.093   0.004  -0.006  -0.103  -0.005   0.006   0.002   0.000  -0.000  -0.009  -0.015   0.016  -0.002
 -0.000   0.006   0.000   0.009   0.003   0.002  -0.010  -0.003  -0.002   0.000   0.000   0.000  -0.001   0.001  -0.001  -0.000
 -0.000   0.007   0.000   0.002   0.000   0.003  -0.002  -0.000  -0.003   0.000   0.000   0.000   0.001  -0.000  -0.001  -0.000
  0.000  -0.008  -0.000   0.006   0.000  -0.002  -0.007  -0.000   0.002   0.000   0.000  -0.000  -0.001  -0.001   0.001  -0.000
 -0.000   0.002   0.000   0.004   0.002   0.002  -0.004  -0.002  -0.002   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.014  -0.000   0.013   0.001  -0.001  -0.014  -0.001   0.001   0.000   0.000  -0.000  -0.001  -0.002   0.002  -0.000
  0.001  -0.032  -0.000   0.094   0.012  -0.001  -0.090  -0.012  -0.003   0.002   0.000   0.000  -0.008  -0.006   0.007  -0.001
  0.001  -0.010  -0.000  -0.027  -0.018  -0.022   0.028   0.016   0.019  -0.001  -0.000  -0.000  -0.005  -0.003   0.003  -0.003
  0.000  -0.019  -0.000   0.075  -0.004   0.011  -0.072  -0.001  -0.010   0.002  -0.000   0.000  -0.002  -0.006   0.001   0.000
 -0.000   0.000   0.000   0.048   0.028   0.013  -0.048  -0.024  -0.013   0.001   0.001   0.000   0.000   0.003  -0.004   0.003
 -0.000   0.001   0.000   0.010  -0.002   0.010  -0.009   0.001  -0.009   0.000  -0.000   0.000   0.002   0.002  -0.004  -0.005
 -0.001  -0.006  -0.000   0.053   0.032   0.007  -0.052  -0.026  -0.008   0.001   0.001   0.000  -0.000   0.004   0.001  -0.007
 -0.002   0.009   0.000   0.048   0.012   0.045  -0.045  -0.013  -0.037   0.001   0.000   0.001   0.007   0.002  -0.000  -0.001
  0.000  -0.001  -0.000   0.009   0.001  -0.001  -0.006  -0.001  -0.000   0.000   0.000   0.000  -0.001  -0.000   0.000   0.000
  0.000  -0.001  -0.000  -0.002  -0.002  -0.003   0.002   0.001   0.001  -0.000  -0.000  -0.000  -0.001  -0.001   0.000   0.002
  0.000  -0.001  -0.000   0.007  -0.002   0.001  -0.005  -0.000  -0.001   0.000   0.000   0.000   0.000  -0.001   0.002   0.000
 -0.000   0.000   0.000   0.004   0.003   0.001  -0.003  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.001  -0.001   0.001
 -0.000   0.000   0.000   0.001  -0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000  -0.001  -0.001
 -0.000  -0.000  -0.000   0.005   0.004   0.000  -0.004  -0.001  -0.001   0.000   0.000   0.000   0.000  -0.002   0.000  -0.001
 -0.000   0.001   0.000   0.005   0.001   0.005  -0.003  -0.001  -0.002   0.000   0.000   0.000  -0.002   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.012  -0.000   0.013   0.003   0.001  -0.014  -0.004  -0.002   0.000   0.000   0.000   0.004  -0.001  -0.001   0.003
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.013  -0.000   0.016   0.004   0.002  -0.018  -0.004  -0.002   0.000   0.000   0.000   0.005  -0.001  -0.001   0.003
 -0.000   0.003  -0.000   0.004   0.001  -0.000  -0.004  -0.001  -0.000   0.000   0.000  -0.000   0.001   0.001   0.000   0.001
  0.000   0.001  -0.000   0.002  -0.000  -0.001  -0.002  -0.000   0.001   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000
  0.000  -0.014   0.000  -0.018  -0.004  -0.002   0.019   0.005   0.002  -0.001  -0.000  -0.000  -0.005   0.001   0.001  -0.003
  0.000  -0.004   0.000  -0.004  -0.001  -0.000   0.005   0.001   0.000  -0.000  -0.000  -0.000  -0.001  -0.001  -0.000  -0.001
 -0.000  -0.002   0.000  -0.002  -0.000   0.001   0.002   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.004  -0.000   0.005   0.001   0.001  -0.005  -0.001  -0.001   0.000   0.000   0.000   0.001  -0.000  -0.000   0.001
 -0.000  -0.001   0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000   0.000
 -0.000  -0.001   0.000  -0.001   0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.003  -0.000   0.003   0.001   0.000  -0.003  -0.001  -0.000   0.000   0.000   0.000   0.001   0.000  -0.000   0.000
  0.000   0.003  -0.000   0.003   0.001   0.000  -0.003  -0.001  -0.000   0.000   0.000   0.000   0.001   0.001  -0.001   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.001  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0044: real time      0.0044
    FORNL :  cpu time      0.2726: real time      0.2734
    STRESS:  cpu time      2.7271: real time      2.7341
    FORCOR:  cpu time      0.3981: real time      0.3993
    OFIELD:  cpu time      0.0002: real time      0.0003

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1019.05787  1019.05787  1019.05787
  Ewald    1519.35978 -1359.59437 -6672.19032 -1206.55503   715.89231 -1682.65831
  Hartree 24273.17057 21705.75825 17254.62696 -1143.89278   557.45549 -1726.86855
  E(xc)   -4578.93813 -4578.91588 -4577.43338    -0.09541     0.11322    -0.29840
  Local  -41208.07929-35743.47074-26003.97542  2352.65109 -1265.96959  3412.82550
  n-local   453.39474   438.24426   419.66773     2.68223    -1.61698     1.95511
  augment  3756.36694  3749.57702  3758.09121    -1.06466    -1.80531    -1.02786
  Kinetic 14766.36604 14770.21992 14802.54265    -3.44863    -4.38580    -3.96446
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.69852     0.87634     0.38729     0.27681    -0.31666    -0.03697
  in kB       0.49823     0.62507     0.27625     0.19744    -0.22587    -0.02637
  external pressure =        0.47 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2246.23
      direct lattice vectors                 reciprocal lattice vectors
    13.988461969  0.085852314  0.163125865     0.071240599  0.041941455 -0.000902228
    -6.914101773 11.742637953 -0.068084731    -0.000520836  0.084853101  0.000005282
     0.172461858  0.000210361 13.627494626    -0.000855377 -0.000078117  0.073391886

  length of vectors
    13.989676512 13.627141482 13.628585873     0.082674800  0.084854700  0.073396912


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.487E+03 0.125E+03 -.990E+03   0.487E+03 -.114E+03 0.990E+03   0.411E+00 -.112E+02 0.330E+00
   0.247E+03 -.363E+02 0.295E+03   -.245E+03 0.401E+02 -.288E+03   -.221E+01 -.389E+01 -.692E+01
   -.955E+01 -.283E+03 -.244E+03   0.107E+02 0.292E+03 0.251E+03   -.120E+01 -.904E+01 -.696E+01
   -.102E+03 -.228E+03 0.192E+03   0.105E+03 0.233E+03 -.191E+03   -.267E+01 -.432E+01 -.808E+00
   0.871E+03 0.604E+03 0.270E+02   -.878E+03 -.611E+03 -.331E+02   0.683E+01 0.751E+01 0.605E+01
   -.524E+02 -.251E+03 -.303E+03   0.498E+02 0.251E+03 0.303E+03   0.256E+01 -.230E+00 -.682E+00
   0.352E+03 0.641E+02 -.219E+03   -.343E+03 -.722E+02 0.215E+03   -.968E+01 0.810E+01 0.301E+01
   -.245E+02 0.301E+03 0.337E+03   0.158E+02 -.294E+03 -.329E+03   0.864E+01 -.678E+01 -.749E+01
   -.366E+02 0.359E+03 0.249E+03   0.365E+02 -.359E+03 -.247E+03   0.737E-01 -.680E+00 -.216E+01
   -.201E+03 -.147E+03 0.139E+03   0.200E+03 0.139E+03 -.141E+03   0.422E+00 0.810E+01 0.151E+01
   0.387E+02 0.256E+03 0.235E+03   -.290E+02 -.260E+03 -.231E+03   -.970E+01 0.411E+01 -.428E+01
   -.264E+03 0.183E+02 -.285E+03   0.262E+03 -.229E+02 0.278E+03   0.152E+01 0.461E+01 0.695E+01
   0.575E+01 -.255E+03 -.158E+03   -.963E+01 0.253E+03 0.162E+03   0.386E+01 0.193E+01 -.396E+01
   -.504E+02 0.247E+03 0.255E+03   0.450E+02 -.244E+03 -.253E+03   0.533E+01 -.364E+01 -.181E+01
   -.225E+03 -.230E+03 0.218E+03   0.224E+03 0.225E+03 -.221E+03   0.174E+01 0.483E+01 0.339E+01
   -.239E+02 0.269E+03 0.377E+03   0.276E+02 -.273E+03 -.377E+03   -.369E+01 0.396E+01 0.811E-02
   -.171E+03 0.218E+02 -.244E+03   0.171E+03 -.231E+02 0.247E+03   0.245E+00 0.127E+01 -.337E+01
   -.350E+03 0.103E+03 -.245E+03   0.351E+03 -.106E+03 0.237E+03   -.994E+00 0.322E+01 0.829E+01
   0.233E+03 -.629E+01 0.214E+03   -.233E+03 0.909E+01 -.205E+03   0.413E+00 -.280E+01 -.851E+01
   0.260E+03 -.820E+02 0.116E+03   -.258E+03 0.873E+02 -.122E+03   -.185E+01 -.531E+01 0.639E+01
   -.148E+02 -.270E+03 -.265E+03   0.400E+01 0.270E+03 0.265E+03   0.108E+02 0.843E+00 -.147E+00
   0.171E+03 0.192E+03 -.168E+03   -.174E+03 -.184E+03 0.171E+03   0.279E+01 -.778E+01 -.338E+01
   -.380E+02 -.282E+03 -.239E+03   0.405E+02 0.283E+03 0.233E+03   -.246E+01 -.850E+00 0.548E+01
   0.115E+03 0.169E+02 -.793E+02   -.116E+03 -.117E+02 0.785E+02   0.506E+00 -.538E+01 0.800E+00
   0.557E+02 0.148E+03 -.368E+02   -.527E+02 -.154E+03 0.340E+02   -.301E+01 0.569E+01 0.299E+01
   -.779E+02 -.189E+03 -.598E+02   0.803E+02 0.184E+03 0.606E+02   -.251E+01 0.496E+01 -.113E+01
   0.597E+02 -.805E+02 0.114E+03   -.606E+02 0.807E+02 -.112E+03   0.948E+00 -.183E+00 -.200E+01
   0.738E+02 -.114E+03 0.137E+03   -.733E+02 0.115E+03 -.142E+03   -.553E+00 -.115E+01 0.561E+01
   -.592E+02 0.598E+02 -.120E+03   0.611E+02 -.581E+02 0.125E+03   -.194E+01 -.166E+01 -.584E+01
   -.116E+03 0.970E+02 -.108E+03   0.116E+03 -.958E+02 0.106E+03   0.487E+00 -.129E+01 0.239E+01
   -.645E+02 0.104E+03 -.107E+03   0.643E+02 -.105E+03 0.105E+03   0.192E+00 0.109E+01 0.200E+01
   0.965E+02 0.715E+02 0.857E+02   -.101E+03 -.714E+02 -.825E+02   0.511E+01 -.151E+00 -.346E+01
   -.103E+03 -.452E+02 0.932E+02   0.994E+02 0.488E+02 -.909E+02   0.330E+01 -.379E+01 -.240E+01
   -.118E+03 -.280E+02 0.907E+02   0.123E+03 0.258E+02 -.896E+02   -.523E+01 0.211E+01 -.114E+01
   -.110E+03 -.492E+02 0.104E+03   0.111E+03 0.504E+02 -.104E+03   -.599E+00 -.122E+01 0.225E+00
   0.705E+02 -.691E+02 0.111E+03   -.703E+02 0.633E+02 -.116E+03   -.262E+00 0.604E+01 0.492E+01
   0.970E+02 0.678E+02 -.555E+02   -.958E+02 -.683E+02 0.599E+02   -.136E+01 0.495E+00 -.459E+01
   -.917E+02 0.213E+03 -.180E+03   0.126E+03 -.216E+03 0.186E+03   -.349E+02 0.268E+01 -.591E+01
   -.172E+03 0.217E+03 -.699E+02   0.187E+03 -.233E+03 0.630E+02   -.145E+02 0.159E+02 0.693E+01
   0.822E+02 -.167E+03 -.316E+03   -.649E+02 0.176E+03 0.342E+03   -.173E+02 -.921E+01 -.266E+02
   -.126E+03 -.152E+03 0.346E+03   0.151E+03 0.149E+03 -.368E+03   -.249E+02 0.353E+01 0.216E+02
   0.195E+03 0.457E+02 0.335E+03   -.191E+03 -.358E+02 -.363E+03   -.437E+01 -.999E+01 0.287E+02
   -.600E+02 -.438E+02 -.298E+03   0.821E+02 0.590E+02 0.324E+03   -.222E+02 -.153E+02 -.258E+02
   -.100E+03 -.113E+03 0.279E+03   0.130E+03 0.947E+02 -.291E+03   -.301E+02 0.180E+02 0.122E+02
   -.877E+02 -.253E+03 -.231E+03   0.999E+02 0.272E+03 0.236E+03   -.123E+02 -.192E+02 -.505E+01
   0.181E+03 -.199E+03 0.121E+03   -.199E+03 0.215E+03 -.119E+03   0.178E+02 -.161E+02 -.201E+01
   0.156E+03 -.213E+03 0.165E+03   -.170E+03 0.233E+03 -.164E+03   0.140E+02 -.198E+02 -.840E+00
   -.128E+03 -.223E+03 -.412E+03   0.119E+03 0.211E+03 0.448E+03   0.951E+01 0.114E+02 -.362E+02
   -.766E+02 -.154E+03 0.369E+03   0.973E+02 0.141E+03 -.392E+03   -.208E+02 0.127E+02 0.229E+02
   0.919E+02 0.111E+03 -.337E+03   -.113E+03 -.967E+02 0.361E+03   0.207E+02 -.141E+02 -.239E+02
   -.602E+02 0.164E+03 0.270E+03   0.351E+02 -.178E+03 -.288E+03   0.252E+02 0.144E+02 0.175E+02
   0.320E+02 0.129E+03 -.367E+03   -.511E+02 -.120E+03 0.394E+03   0.192E+02 -.908E+01 -.271E+02
   -.160E+03 0.175E+03 0.339E+03   0.155E+03 -.189E+03 -.365E+03   0.510E+01 0.138E+02 0.254E+02
   0.105E+03 0.138E+03 -.331E+03   -.123E+03 -.128E+03 0.355E+03   0.184E+02 -.107E+02 -.243E+02
   -.458E+02 0.154E+03 0.341E+03   0.257E+02 -.167E+03 -.367E+03   0.201E+02 0.131E+02 0.259E+02
   0.713E+00 -.265E+03 0.623E+01   -.122E+02 0.276E+03 -.337E+01   0.116E+02 -.106E+02 -.287E+01
   -.880E+02 -.155E+03 -.178E+03   0.858E+02 0.159E+03 0.191E+03   0.220E+01 -.418E+01 -.122E+02
   0.402E+03 -.713E+02 0.183E+03   -.433E+03 0.593E+02 -.192E+03   0.305E+02 0.121E+02 0.838E+01
   -.116E+03 0.370E+03 -.207E+02   0.139E+03 -.387E+03 0.336E+02   -.239E+02 0.171E+02 -.130E+02
   -.339E+03 -.407E+03 0.691E+02   0.348E+03 0.442E+03 -.707E+02   -.922E+01 -.358E+02 0.160E+01
   0.297E+03 0.163E+03 0.173E+03   -.320E+03 -.195E+03 -.177E+03   0.229E+02 0.320E+02 0.397E+01
   -.176E+03 0.234E+03 0.106E+03   0.214E+03 -.239E+03 -.110E+03   -.378E+02 0.580E+01 0.426E+01
   0.411E+03 -.317E+02 -.204E+03   -.430E+03 0.310E+02 0.219E+03   0.191E+02 0.681E+00 -.156E+02
   -.516E+02 0.418E+03 -.886E+02   0.720E+02 -.437E+03 0.111E+03   -.205E+02 0.183E+02 -.222E+02
   -.596E+01 -.364E+03 0.138E+03   -.121E+02 0.380E+03 -.163E+03   0.180E+02 -.160E+02 0.254E+02
   -.362E+03 0.719E+02 -.227E+02   0.389E+03 -.570E+02 0.110E+02   -.272E+02 -.149E+02 0.117E+02
   0.133E+03 -.397E+03 0.458E+02   -.164E+03 0.413E+03 -.578E+02   0.304E+02 -.168E+02 0.120E+02
   0.724E+02 -.331E+03 0.776E+02   -.991E+02 0.345E+03 -.977E+02   0.268E+02 -.132E+02 0.201E+02
   -.285E+03 -.116E+03 -.222E+03   0.301E+03 0.147E+03 0.234E+03   -.160E+02 -.319E+02 -.126E+02
   -.382E+03 0.271E+02 -.460E+02   0.409E+03 -.692E+01 0.374E+02   -.265E+02 -.202E+02 0.862E+01
   0.290E+03 0.910E+02 -.141E+03   -.276E+03 -.103E+03 0.151E+03   -.140E+02 0.121E+02 -.926E+01
   0.494E+02 0.212E+03 0.102E+03   -.475E+02 -.217E+03 -.109E+03   -.184E+01 0.510E+01 0.758E+01
   0.237E+02 0.183E+03 0.146E+03   -.432E+02 -.173E+03 -.144E+03   0.196E+02 -.945E+01 -.204E+01
   -.799E+02 -.236E+03 -.429E+03   0.895E+02 0.245E+03 0.452E+03   -.961E+01 -.870E+01 -.234E+02
   -.815E+02 -.252E+03 -.426E+03   0.838E+02 0.263E+03 0.446E+03   -.235E+01 -.113E+02 -.204E+02
   0.165E+03 0.136E+03 -.322E+03   -.192E+03 -.118E+03 0.345E+03   0.267E+02 -.173E+02 -.229E+02
   0.244E+02 0.121E+03 0.340E+03   -.477E+02 -.126E+03 -.367E+03   0.233E+02 0.438E+01 0.266E+02
   0.455E+01 -.217E+03 0.392E+03   0.619E+00 0.214E+03 -.424E+03   -.522E+01 0.298E+01 0.318E+02
   0.155E+03 0.381E+03 -.244E+03   -.161E+03 -.379E+03 0.269E+03   0.610E+01 -.202E+01 -.256E+02
   0.596E+02 0.316E+03 0.371E+03   -.633E+02 -.330E+03 -.389E+03   0.370E+01 0.139E+02 0.182E+02
   0.288E+03 0.450E+01 -.292E+03   -.297E+03 -.286E+02 0.317E+03   0.884E+01 0.241E+02 -.256E+02
   -.124E+03 -.103E+03 0.341E+03   0.145E+03 0.806E+02 -.365E+03   -.207E+02 0.227E+02 0.238E+02
   -.202E+03 -.170E+03 0.381E+03   0.226E+03 0.164E+03 -.412E+03   -.240E+02 0.627E+01 0.308E+02
   -.181E+02 -.394E+03 -.262E+03   0.424E+02 0.419E+03 0.276E+03   -.244E+02 -.250E+02 -.144E+02
   0.655E+02 0.290E+03 0.500E+03   -.707E+02 -.303E+03 -.525E+03   0.517E+01 0.137E+02 0.257E+02
   0.222E+03 -.243E+02 0.266E+03   -.222E+03 0.500E+02 -.277E+03   -.707E+00 -.258E+02 0.103E+02
   -.170E+03 0.330E+02 -.371E+03   0.170E+03 -.559E+02 0.395E+03   -.185E+00 0.229E+02 -.242E+02
   0.214E+03 -.748E+02 0.290E+03   -.209E+03 0.104E+03 -.301E+03   -.443E+01 -.288E+02 0.110E+02
   0.226E+03 0.745E+02 0.326E+03   -.227E+03 -.614E+02 -.345E+03   0.144E+01 -.132E+02 0.189E+02
   -.192E+03 0.429E+02 -.294E+03   0.185E+03 -.690E+02 0.307E+03   0.669E+01 0.262E+02 -.133E+02
   -.261E+03 0.621E+02 -.278E+03   0.259E+03 -.853E+02 0.291E+03   0.220E+01 0.233E+02 -.130E+02
   0.119E+03 -.345E+03 -.186E+02   -.121E+03 0.363E+03 0.234E+02   0.188E+01 -.178E+02 -.475E+01
   0.127E+03 -.461E+03 0.793E+01   -.131E+03 0.488E+03 -.108E+02   0.369E+01 -.267E+02 0.291E+01
   0.581E+02 0.181E+03 -.457E+02   -.512E+02 -.186E+03 0.232E+02   -.696E+01 0.591E+01 0.226E+02
   -.818E+02 -.138E+02 -.214E+03   0.746E+02 0.105E+02 0.209E+03   0.723E+01 0.328E+01 0.531E+01
   0.352E+02 0.125E+03 0.609E+01   -.348E+02 -.112E+03 -.334E+02   -.403E+00 -.125E+02 0.273E+02
   0.342E+03 0.303E+03 0.816E+02   -.359E+03 -.315E+03 -.918E+02   0.175E+02 0.120E+02 0.103E+02
   -.302E+03 -.902E+02 -.270E+02   0.319E+03 0.106E+03 0.323E+01   -.170E+02 -.158E+02 0.239E+02
   -.348E+03 -.610E+02 -.314E+02   0.363E+03 0.719E+02 0.677E+01   -.158E+02 -.110E+02 0.248E+02
   0.845E+02 -.117E+03 -.491E+01   -.936E+02 0.105E+03 -.175E+02   0.916E+01 0.119E+02 0.226E+02
   0.307E+03 0.978E+02 0.192E+02   -.327E+03 -.114E+03 0.440E+01   0.195E+02 0.166E+02 -.237E+02
   -.210E+02 0.159E+03 0.185E+02   0.233E+02 -.162E+03 0.785E+01   -.239E+01 0.316E+01 -.264E+02
   0.179E+03 -.154E+03 0.190E+03   -.174E+03 0.168E+03 -.179E+03   -.446E+01 -.137E+02 -.106E+02
   0.297E+03 -.804E+00 0.375E+02   -.325E+03 -.136E+01 -.393E+02   0.282E+02 0.217E+01 0.180E+01
   -.249E+03 0.464E+03 -.827E+02   0.259E+03 -.489E+03 0.920E+02   -.999E+01 0.246E+02 -.928E+01
   -.139E+03 0.450E+03 -.365E+02   0.141E+03 -.473E+03 0.436E+02   -.242E+01 0.232E+02 -.710E+01
   -.184E+03 -.177E+03 0.670E+02   0.198E+03 0.178E+03 -.425E+02   -.134E+02 -.985E+00 -.245E+02
   -.137E+03 -.200E+03 0.644E+02   0.136E+03 0.209E+03 -.408E+02   0.476E+00 -.908E+01 -.236E+02
   -.319E+02 -.395E+02 0.751E+02   0.264E+02 0.219E+02 -.559E+02   0.548E+01 0.177E+02 -.192E+02
 -----------------------------------------------------------------------------------------------
   0.733E+01 0.488E+02 0.732E+01   0.565E-12 -.209E-11 -.433E-12   -.787E+01 -.491E+02 -.663E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.42839      3.94262      7.25252        -0.007993      0.028865      0.034397
     -1.20612      2.63343     11.93734        -0.018628     -0.019607     -0.013928
     12.41735      2.78125      1.59662        -0.019380      0.001401     -0.001138
      3.30539      7.84874      7.53060         0.004985      0.012091     -0.010612
      3.21957      2.90849      5.80606         0.006124     -0.003181      0.011287
     -1.23820     10.51535     10.55013         0.003776     -0.000511      0.015271
      5.25531      9.21334      1.65470        -0.011565      0.015028     -0.025732
      8.40567      1.47307      2.99344        -0.000021     -0.003677     -0.020027
      8.76350      8.97160     12.41061        -0.012972     -0.005042     -0.025462
     -3.76178     11.52531     12.30741         0.006871      0.003624     -0.003285
      5.70227      8.96356     12.20088        -0.016719      0.010581     -0.001425
      8.39136      9.20747      1.70662        -0.000822     -0.005074     -0.000163
      1.46321      2.63534      1.61304        -0.011285     -0.014993     -0.005325
     -1.25616      5.26174      7.31637         0.006911      0.006325     -0.003985
      9.90361      4.16942      3.12572         0.007838     -0.001102     -0.003375
      5.49280      1.34232      2.78176         0.002870      0.010479     -0.001164
      1.76937      5.20739     10.67369         0.003213      0.005176     -0.004426
      8.69472      1.28815      6.05255         0.001191     -0.011212     -0.010996
     -1.30975     10.54827      7.61026         0.001814     -0.000999     -0.002880
      5.42078      6.67898      3.34741        -0.003329      0.005329      0.004672
      1.80898     10.51267     10.70541         0.012267     -0.009289     -0.001203
     -2.77198      7.86740     10.35082         0.003284     -0.004511     -0.005869
      8.75248      6.59888      6.24983        -0.006187      0.012093     -0.001204
     -1.26510      5.21256     10.53521        -0.062887      0.055371     -0.004239
      5.68768      1.28982      5.99349         0.027925      0.021756      0.031646
      5.80704      6.80121      6.58761         0.004313      0.143322     -0.173220
     -2.83307      7.80810      7.27872         0.054191     -0.008435      0.034489
      3.83662      3.97185      2.90142        -0.034012     -0.044807     -0.016327
      3.30450      7.83208     10.69852         0.077253      0.082731      0.002612
     10.28813      4.03274      6.24956         0.011634      0.001072     -0.021075
      3.02206      0.05160      1.81089         0.011769     -0.005341     -0.014352
      1.82759      5.21193      7.41392        -0.043544      0.017270     -0.048612
      1.79155     10.38875      7.50871         0.001378     -0.052858      0.007294
      1.80445      2.48553     12.00018         0.031950     -0.089568     -0.018581
      8.39355      6.61215      3.14513         0.003358      0.027108      0.003596
      4.29983     11.78886     11.99330         0.012188     -0.057637      0.006183
     10.89439      0.20647      1.47976        -0.033764     -0.015362     -0.017889
     12.12184      1.10442      1.61275         0.028305      0.027814      0.013186
     -1.40969      8.92350     10.21420         0.004000     -0.005061      0.001393
      0.11739      5.38838     11.17253         0.037616     -0.003719      0.024163
     -1.72527      6.83909      6.79714        -0.005853      0.017554     -0.008425
      2.54801      6.50697      6.92080         0.007006     -0.015231     -0.004841
      7.01898      1.66665      6.62769        -0.007043      0.010679      0.013195
      5.28824     10.69326     11.77988        -0.005013      0.010995     -0.016545
      6.74257      9.74965      1.80924         0.026347      0.023124      0.010176
     -5.12567     10.51001     12.36791        -0.004799     -0.001544      0.007084
      8.59891      3.04869      3.09525         0.000632      0.006436     -0.001360
      5.47011      5.70031      7.56571        -0.041404     -0.164493      0.119374
      4.76657      2.90724      2.35707        -0.002729      0.010132     -0.006043
      2.43032      8.94717     11.22526         0.004124     -0.015587      0.005619
      0.34792     10.12709      7.15984        -0.021367      0.002086     -0.024109
      9.34103      5.06344      6.89857        -0.015584      0.007268      0.017702
      0.31572      2.30324     11.47361        -0.006805     -0.004754     -0.027829
      2.09053      1.17810      2.31806        -0.020025      0.000211      0.013637
      6.97378      6.34725      2.62018        -0.016849     -0.009788     -0.019834
     11.21304      3.53687      2.22732         0.001516      0.006611     -0.006739
     -2.33724     11.02528     11.57052         0.000127      0.000036     -0.000649
     -1.81282      3.81337     11.00170        -0.002682     -0.016682     -0.004041
     11.66369      4.09199      6.94377        -0.000146      0.000165      0.011414
      4.82872      7.98112      7.00679         0.014815     -0.015951     -0.007743
     -1.74970     11.68420      6.30543        -0.011513     -0.000658      0.007049
      4.75619      8.02751     11.01590        -0.047937     -0.024025     -0.011718
      4.80289      8.16923      2.78338         0.006267     -0.001068      0.022254
      4.31725      0.09171      2.63677        -0.002260      0.001695      0.016611
     -4.02312      7.71167      6.32822        -0.045401     -0.010266     -0.044053
      2.36171      3.72131     11.30274         0.010707      0.026017     -0.022418
      2.46830      3.93038      2.26013         0.002064     -0.005552     -0.002454
      3.02487     11.70611     11.20713        -0.015215     -0.003032     -0.018301
      8.74344      8.08239      3.03679        -0.009106     -0.013010      0.008469
      2.35509     11.63194      6.86122         0.015710      0.041612     -0.018231
      2.67094      4.01332      6.89292         0.023159     -0.026345      0.007340
     -4.11488      8.32700     11.23701        -0.010043      0.005505      0.003154
      9.66313      0.83223      2.05904        -0.007543      0.002985     -0.009654
     -0.15492      2.89106      2.09907         0.015065      0.002164      0.009120
      0.23382     10.81257     11.16371        -0.011675     -0.005131      0.017314
     -2.22074      6.26987     10.97523         0.032526     -0.037539      0.000788
      0.45465      5.11567      6.80130         0.026085     -0.001844      0.001045
      2.57724      9.15170      6.92436        -0.019183      0.013690     -0.005630
      4.61468      2.36034      6.62088         0.013130      0.035289      0.027449
      7.29591      8.60602     11.84039         0.028770      0.000039     -0.004149
      4.24071     10.58183      1.97854         0.005954     -0.006498      0.021193
      2.59360      1.29152     11.57919        -0.031561      0.036855     -0.009215
      9.40768      5.70886      2.44800         0.005017     -0.006579     -0.014246
      7.22776      7.28948      6.80676         0.003888     -0.006566      0.008524
      7.07166      1.06040      2.21789        -0.007603      0.001964     -0.008788
     -2.31800      9.22580      7.19242        -0.005112      0.014392     -0.006606
      2.79323      6.49175     11.19224        -0.029143     -0.070511      0.022791
      4.39682      5.35632      2.82244         0.012327      0.052197     -0.017056
     11.86324      1.41305     11.75322         0.025370      0.042467     -0.019597
     -4.54442     10.45881      1.95487         0.005854     -0.014519      0.009216
      9.71104      2.63268      6.46177         0.000320     -0.007114      0.005188
     -1.32066      3.02108     13.45949         0.005879     -0.007071      0.001535
     -1.36927     11.30291      9.11910         0.012376      0.006459     -0.008311
     -1.10125      5.10677      9.03198         0.013192      0.013282     -0.004374
      3.16432      7.77849      9.12377        -0.002634     -0.010844      0.011134
      5.62991      1.58201      4.53015         0.007178      0.023029     -0.027807
      4.86496      8.79538      0.15673         0.011221      0.013364      0.029921
      3.38275      0.36114      0.36537        -0.001500      0.004428      0.008134
     10.50864      4.33601      4.77878         0.001016      0.007047      0.009549
      5.48637      6.50084      5.12525         0.009865     -0.011569      0.078355
     -3.25191      7.41634      8.68719        -0.001147     -0.001210     -0.007268
      1.85623      5.15649      8.91243         0.002102     -0.000164      0.049784
      3.63165      3.70444      4.46900         0.002819      0.008804      0.010735
     10.72696      0.09221     13.56836         0.013794     -0.003143      0.004606
      8.78273      8.37082      0.27210        -0.003945     -0.009758      0.019150
      8.57912      0.78719      4.42967         0.002817     -0.008007      0.021112
      2.08207     10.42643      8.98411        -0.019809     -0.012134      0.007635
      1.72920      2.71371     13.49410        -0.013341     -0.011990      0.009428
      8.39037      6.19974      4.62491        -0.006983     -0.013852      0.007553
 -----------------------------------------------------------------------------------
    total drift:                               -0.540503     -0.362580      0.694536


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1003.96092149 eV

  energy  without entropy=    -1003.96092149  energy(sigma->0) =    -1003.96092149
 


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


    POTLOK:  cpu time      2.2779: real time      2.2834


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


 stress matrix after NEB project (eV)
      0.69852      0.27497     -0.03697
      0.27681      0.87634     -0.31694
     -0.03485     -0.31666      0.38729
  FORCES: max atom, RMS     0.224867    0.045052
  FORCE total and by dimension    0.470353    0.173220
  Stress total and by dimension    1.327190    0.876338


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


    WAVPRE:  cpu time     11.2270: real time     11.3143
    FEWALD:  cpu time      0.0018: real time      0.0019
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      44690.88 KBytes
  max/ min on nodes  :       1659.97        992.14

    ORTHCH:  cpu time      0.1740: real time      0.1744
    POTLOK:  cpu time      2.3236: real time      2.3291
    EDDIAG:  cpu time      0.5090: real time      0.5102
     LOOP+:  cpu time     50.6207: real time     50.8156


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




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


    TRIAL :  cpu time      3.1612: real time      3.1687
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.1705: real time      3.1780

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) : 0.1681726E-01  (-0.2938059E+00)
 number of electron     771.0000038 magnetization       1.0000001
 augmentation part      164.0972708 magnetization       0.0535221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.17344387
  Ewald energy   TEWEN  =     -6519.53378115
  -Hartree energ DENC   =    -63207.55942209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.88820646
  PAW double counting   =     84684.60149801   -92118.78771880
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21646.00317208
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.94410419 eV

  energy without entropy =    -1003.94410419  energy(sigma->0) =    -1003.94410419


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




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


    TRIAL :  cpu time      3.2616: real time      3.2693
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.2632: real time      3.2710

 eigenvalue-minimisations  :  3510
 total energy-change (2. order) :-0.6744066E-02  (-0.6744060E-02)
 number of electron     771.0000038 magnetization       1.0000001
 augmentation part      164.0972708 magnetization       0.0535221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.17344387
  Ewald energy   TEWEN  =     -6519.53378115
  -Hartree energ DENC   =    -63207.55942209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.88820646
  PAW double counting   =     84684.60149801   -92118.78771880
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21646.00991615
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95084826 eV

  energy without entropy =    -1003.95084826  energy(sigma->0) =    -1003.95084826


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




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


    TRIAL :  cpu time      3.5535: real time      3.5619
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5548: real time      3.5632

 eigenvalue-minimisations  :  4080
 total energy-change (2. order) :-0.6678203E-03  (-0.6678204E-03)
 number of electron     771.0000038 magnetization       1.0000001
 augmentation part      164.0972708 magnetization       0.0535221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.17344387
  Ewald energy   TEWEN  =     -6519.53378115
  -Hartree energ DENC   =    -63207.55942209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.88820646
  PAW double counting   =     84684.60149801   -92118.78771880
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21646.01058397
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95151608 eV

  energy without entropy =    -1003.95151608  energy(sigma->0) =    -1003.95151608


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




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


    TRIAL :  cpu time      3.1061: real time      3.1135
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.1076: real time      3.1151

 eigenvalue-minimisations  :  3550
 total energy-change (2. order) :-0.6009452E-04  (-0.6009303E-04)
 number of electron     771.0000038 magnetization       1.0000001
 augmentation part      164.0972708 magnetization       0.0535221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.17344387
  Ewald energy   TEWEN  =     -6519.53378115
  -Hartree energ DENC   =    -63207.55942209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.88820646
  PAW double counting   =     84684.60149801   -92118.78771880
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21646.01064406
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95157617 eV

  energy without entropy =    -1003.95157617  energy(sigma->0) =    -1003.95157617


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




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


    TRIAL :  cpu time      2.5512: real time      2.5572
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      2.6894: real time      2.6962

 eigenvalue-minimisations  :  2660
 total energy-change (2. order) :-0.1238097E-04  (-0.1238290E-04)
 number of electron     771.0000039 magnetization       1.0000001
 augmentation part      164.0616322 magnetization       0.0535752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.17344387
  Ewald energy   TEWEN  =     -6519.53378115
  -Hartree energ DENC   =    -63207.55942209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.88820646
  PAW double counting   =     84684.60149801   -92118.78771880
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21646.01065644
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95158855 eV

  energy without entropy =    -1003.95158855  energy(sigma->0) =    -1003.95158855


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




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


    POTLOK:  cpu time      0.4326: real time      0.4336
    SETDIJ:  cpu time      1.7988: real time      1.8031
    TRIAL :  cpu time      1.8803: real time      1.8850
    CORREC:  cpu time     12.9263: real time     12.9579
    CHARGE:  cpu time      0.1843: real time      0.1848
    --------------------------------------------
      LOOP:  cpu time     17.2233: real time     17.2656

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1974601E-01  (-0.1492754E-02)
 number of electron     771.0000039 magnetization       1.0000001
 augmentation part      164.0612439 magnetization       0.0535753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.17344387
  Ewald energy   TEWEN  =     -6519.53378115
  -Hartree energ DENC   =    -63238.79327596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67459817
  PAW double counting   =     84602.42624404   -92034.45184293
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.70407017
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.93184254 eV

  energy without entropy =    -1003.93184254  energy(sigma->0) =    -1003.93184254


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




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


    POTLOK:  cpu time      0.5213: real time      0.5226
    SETDIJ:  cpu time      1.8643: real time      1.8687
    TRIAL :  cpu time      1.8804: real time      1.8851
    CORREC:  cpu time     12.7974: real time     12.8287
    CHARGE:  cpu time      0.1380: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time     17.2034: real time     17.2460

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1307838E-03  (-0.1361484E-02)
 number of electron     771.0000039 magnetization       1.0000001
 augmentation part      164.0606247 magnetization       0.0535750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.17344387
  Ewald energy   TEWEN  =     -6519.53378115
  -Hartree energ DENC   =    -63238.68867842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66983582
  PAW double counting   =     84602.39619682   -92034.38566961
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21618.84016224
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.93197333 eV

  energy without entropy =    -1003.93197333  energy(sigma->0) =    -1003.93197333


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




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


    POTLOK:  cpu time      0.4326: real time      0.4336
    SETDIJ:  cpu time      1.8499: real time      1.8543
    TRIAL :  cpu time      1.8660: real time      1.8714
    CORREC:  cpu time     12.8525: real time     12.8839
    CHARGE:  cpu time      0.1381: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time     17.1402: real time     17.1829

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1982835E-03  (-0.1182256E-02)
 number of electron     771.0000039 magnetization       1.0000001
 augmentation part      164.0596660 magnetization       0.0535741

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.17344387
  Ewald energy   TEWEN  =     -6519.53378115
  -Hartree energ DENC   =    -63238.52013661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66207821
  PAW double counting   =     84602.35811334   -92034.29128737
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.05744350
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.93217161 eV

  energy without entropy =    -1003.93217161  energy(sigma->0) =    -1003.93217161


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




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


    POTLOK:  cpu time      0.4325: real time      0.4335
    SETDIJ:  cpu time      1.8786: real time      1.8830
    TRIAL :  cpu time      1.8721: real time      1.8767
    CORREC:  cpu time     12.7407: real time     12.7718
    CHARGE:  cpu time      0.1379: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time     17.0628: real time     17.1044

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2842731E-03  (-0.1005802E-02)
 number of electron     771.0000039 magnetization       1.0000001
 augmentation part      164.0582530 magnetization       0.0535695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.17344387
  Ewald energy   TEWEN  =     -6519.53378115
  -Hartree energ DENC   =    -63238.25418176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64963873
  PAW double counting   =     84602.32212140   -92034.17101481
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.39552376
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.93245588 eV

  energy without entropy =    -1003.93245588  energy(sigma->0) =    -1003.93245588


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




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


    POTLOK:  cpu time      0.4356: real time      0.4367
    SETDIJ:  cpu time      1.9703: real time      1.9750
    TRIAL :  cpu time      1.8792: real time      1.8839
    CORREC:  cpu time     12.9364: real time     12.9682
    CHARGE:  cpu time      0.1373: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time     17.3600: real time     17.4028

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3754113E-03  (-0.7866788E-03)
 number of electron     771.0000039 magnetization       1.0000001
 augmentation part      164.0563423 magnetization       0.0535588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.17344387
  Ewald energy   TEWEN  =     -6519.53378115
  -Hartree energ DENC   =    -63237.84861204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63018923
  PAW double counting   =     84602.32420482   -92034.05569132
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.89942630
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.93283129 eV

  energy without entropy =    -1003.93283129  energy(sigma->0) =    -1003.93283129


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




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


    POTLOK:  cpu time      0.4305: real time      0.4316
    SETDIJ:  cpu time      1.8687: real time      1.8731
    TRIAL :  cpu time      1.8513: real time      1.8559
    CORREC:  cpu time     12.8331: real time     12.8645
    CHARGE:  cpu time      0.1384: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time     17.1230: real time     17.1651

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4491774E-03  (-0.9581689E-03)
 number of electron     771.0000039 magnetization       1.0000001
 augmentation part      164.0541027 magnetization       0.0535388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.17344387
  Ewald energy   TEWEN  =     -6519.53378115
  -Hartree energ DENC   =    -63237.26347916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.60098698
  PAW double counting   =     84602.45995141   -92034.04886985
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21620.59837416
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.93328047 eV

  energy without entropy =    -1003.93328047  energy(sigma->0) =    -1003.93328047


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




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


    POTLOK:  cpu time      0.4315: real time      0.4325
    SETDIJ:  cpu time      1.8802: real time      1.8846
    TRIAL :  cpu time      1.9035: real time      1.9082
    CORREC:  cpu time     12.8866: real time     12.9186
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time     17.2405: real time     17.2833

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5148328E-03  (-0.2886532E-02)
 number of electron     771.0000039 magnetization       1.0000001
 augmentation part      164.0519295 magnetization       0.0535049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.17344387
  Ewald energy   TEWEN  =     -6519.53378115
  -Hartree energ DENC   =    -63236.48454350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.55948031
  PAW double counting   =     84602.94068112   -92034.40206943
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21621.46384812
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.93379530 eV

  energy without entropy =    -1003.93379530  energy(sigma->0) =    -1003.93379530


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




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


    POTLOK:  cpu time      0.4376: real time      0.4387
    SETDIJ:  cpu time      1.8585: real time      1.8629
    TRIAL :  cpu time      1.8137: real time      1.8183
    CORREC:  cpu time     12.8537: real time     12.8851
    CHARGE:  cpu time      0.1428: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time     17.1071: real time     17.1494

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6823378E-03  (-0.3861385E-02)
 number of electron     771.0000039 magnetization       1.0000001
 augmentation part      164.0496883 magnetization       0.0534567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.17344387
  Ewald energy   TEWEN  =     -6519.53378115
  -Hartree energ DENC   =    -63235.52797790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.50309547
  PAW double counting   =     84604.14741829   -92035.57882958
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21622.39468823
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.93447764 eV

  energy without entropy =    -1003.93447764  energy(sigma->0) =    -1003.93447764


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




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


    POTLOK:  cpu time      0.4990: real time      0.5002
    SETDIJ:  cpu time      1.8628: real time      1.8672
    TRIAL :  cpu time      1.8309: real time      1.8354
    CORREC:  cpu time     12.6869: real time     12.7179
    CHARGE:  cpu time      0.1369: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time     17.0174: real time     17.0592

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1016585E-02  (-0.3179997E-02)
 number of electron     771.0000039 magnetization       1.0000001
 augmentation part      164.0446766 magnetization       0.0534087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.17344387
  Ewald energy   TEWEN  =     -6519.53378115
  -Hartree energ DENC   =    -63234.31647217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.42456321
  PAW double counting   =     84606.50211429   -92038.05111910
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21623.41108478
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.93549423 eV

  energy without entropy =    -1003.93549423  energy(sigma->0) =    -1003.93549423


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




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


    POTLOK:  cpu time      0.4330: real time      0.4341
    SETDIJ:  cpu time      1.8651: real time      1.8695
    TRIAL :  cpu time      1.8657: real time      1.8703
    CORREC:  cpu time     12.8557: real time     12.8871
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time     17.1579: real time     17.2002

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1420404E-02  (-0.1628727E-02)
 number of electron     771.0000039 magnetization       1.0000001
 augmentation part      164.0394922 magnetization       0.0533698

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.17344387
  Ewald energy   TEWEN  =     -6519.53378115
  -Hartree energ DENC   =    -63232.33244453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.29856711
  PAW double counting   =     84610.07533629   -92041.71911140
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21625.17576642
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.93691463 eV

  energy without entropy =    -1003.93691463  energy(sigma->0) =    -1003.93691463


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




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


    POTLOK:  cpu time      0.4332: real time      0.4342
    SETDIJ:  cpu time      1.8860: real time      1.8904
    TRIAL :  cpu time      1.8662: real time      1.8708
    CORREC:  cpu time      3.1849: real time      3.1928
    CHARGE:  cpu time      0.1454: real time      0.1458
    --------------------------------------------
      LOOP:  cpu time      7.5166: real time      7.5354

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1604268E-02  (-0.4101149E-03)
 number of electron     771.0000039 magnetization       1.0000001
 augmentation part      164.0342034 magnetization       0.0533766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.17344387
  Ewald energy   TEWEN  =     -6519.53378115
  -Hartree energ DENC   =    -63230.00980230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.14414904
  PAW double counting   =     84615.28728736   -92047.20858549
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21627.06807183
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.93851890 eV

  energy without entropy =    -1003.93851890  energy(sigma->0) =    -1003.93851890


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




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


    POTLOK:  cpu time      0.4375: real time      0.4386
    SETDIJ:  cpu time      1.8921: real time      1.8966
    TRIAL :  cpu time      1.8308: real time      1.8353
    CORREC:  cpu time     13.0907: real time     13.1227
    CHARGE:  cpu time      0.1567: real time      0.1571
    --------------------------------------------
      LOOP:  cpu time     17.4088: real time     17.4515

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4121491E-03  (-0.1614541E-05)
 number of electron     771.0000039 magnetization       1.0000001
 augmentation part      164.0246599 magnetization       0.0533003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.17344387
  Ewald energy   TEWEN  =     -6519.53378115
  -Hartree energ DENC   =    -63228.49644886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.06351558
  PAW double counting   =     84616.36942115   -92047.98870894
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21628.80321430
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.93893105 eV

  energy without entropy =    -1003.93893105  energy(sigma->0) =    -1003.93893105


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




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


    POTLOK:  cpu time      0.5105: real time      0.5117
    SETDIJ:  cpu time      1.8573: real time      1.8616
    TRIAL :  cpu time      1.8181: real time      1.8226
    CORREC:  cpu time      3.4493: real time      3.4577
    CHARGE:  cpu time      0.1622: real time      0.1625
    --------------------------------------------
      LOOP:  cpu time      7.7982: real time      7.8175

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1919975E-02  (-0.2479639E-03)
 number of electron     771.0000039 magnetization       1.0000001
 augmentation part      164.0254250 magnetization       0.0533365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.17344387
  Ewald energy   TEWEN  =     -6519.53378115
  -Hartree energ DENC   =    -63221.21007066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.59613505
  PAW double counting   =     84632.20915406   -92064.55967984
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21634.89289395
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.94085102 eV

  energy without entropy =    -1003.94085102  energy(sigma->0) =    -1003.94085102


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




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


    POTLOK:  cpu time      0.4389: real time      0.4399
    SETDIJ:  cpu time      1.8758: real time      1.8802
    TRIAL :  cpu time      1.8165: real time      1.8212
    CORREC:  cpu time      3.1688: real time      3.1766
    CHARGE:  cpu time      0.1406: real time      0.1410
    --------------------------------------------
      LOOP:  cpu time      7.4417: real time      7.4604

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2568507E-03  (-0.1120512E-03)
 number of electron     771.0000039 magnetization       1.0000001
 augmentation part      164.0283876 magnetization       0.0534810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.17344387
  Ewald energy   TEWEN  =     -6519.53378115
  -Hartree energ DENC   =    -63220.51643703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.54961250
  PAW double counting   =     84634.09101147   -92066.61507078
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21635.36672834
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.94110787 eV

  energy without entropy =    -1003.94110787  energy(sigma->0) =    -1003.94110787


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




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


    POTLOK:  cpu time      0.4335: real time      0.4346
    SETDIJ:  cpu time      1.8772: real time      1.8816
    TRIAL :  cpu time      2.0464: real time      2.0515
    CORREC:  cpu time      3.3140: real time      3.3222
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.8098: real time      7.8291

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1210571E-03  (-0.3501898E-03)
 number of electron     771.0000039 magnetization       1.0000001
 augmentation part      164.0461325 magnetization       0.0542968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.17344387
  Ewald energy   TEWEN  =     -6519.53378115
  -Hartree energ DENC   =    -63220.63190799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.55795666
  PAW double counting   =     84634.01438995   -92066.61170838
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21635.18646349
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.94122893 eV

  energy without entropy =    -1003.94122893  energy(sigma->0) =    -1003.94122893


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




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


    POTLOK:  cpu time      0.4354: real time      0.4364
    SETDIJ:  cpu time      1.8868: real time      1.8913
    TRIAL :  cpu time      1.8880: real time      1.8927
    CORREC:  cpu time      3.2184: real time      3.2263
    CHARGE:  cpu time      0.1815: real time      0.1819
    --------------------------------------------
      LOOP:  cpu time      7.6113: real time      7.6299

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2041703E-03  (-0.4827533E-03)
 number of electron     771.0000039 magnetization       1.0000001
 augmentation part      164.0472762 magnetization       0.0540498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.17344387
  Ewald energy   TEWEN  =     -6519.53378115
  -Hartree energ DENC   =    -63221.97558210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.65222673
  PAW double counting   =     84631.81482548   -92064.67764976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21633.67175777
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.94143310 eV

  energy without entropy =    -1003.94143310  energy(sigma->0) =    -1003.94143310


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




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


    POTLOK:  cpu time      0.5283: real time      0.5295
    SETDIJ:  cpu time      1.8755: real time      1.8801
    TRIAL :  cpu time      1.8160: real time      1.8207
    CORREC:  cpu time      3.1989: real time      3.2070
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.5575: real time      7.5765

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4818804E-03  (-0.7105609E-04)
 number of electron     771.0000039 magnetization       1.0000001
 augmentation part      164.0482004 magnetization       0.0538121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.17344387
  Ewald energy   TEWEN  =     -6519.53378115
  -Hartree energ DENC   =    -63222.17674452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.66143352
  PAW double counting   =     84631.88170335   -92064.79311103
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21633.43170061
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.94191498 eV

  energy without entropy =    -1003.94191498  energy(sigma->0) =    -1003.94191498


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




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


    POTLOK:  cpu time      0.4470: real time      0.4481
    SETDIJ:  cpu time      1.8936: real time      1.8981
    TRIAL :  cpu time      1.8702: real time      1.8748
    CORREC:  cpu time      3.1963: real time      3.2041
    CHARGE:  cpu time      0.1400: real time      0.1404
    --------------------------------------------
      LOOP:  cpu time      7.5485: real time      7.5672

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7036311E-04  (-0.6399523E-04)
 number of electron     771.0000039 magnetization       1.0000001
 augmentation part      164.0512086 magnetization       0.0535404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.17344387
  Ewald energy   TEWEN  =     -6519.53378115
  -Hartree energ DENC   =    -63222.28429064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.66803944
  PAW double counting   =     84631.75190070   -92064.65407622
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21633.34006293
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.94198534 eV

  energy without entropy =    -1003.94198534  energy(sigma->0) =    -1003.94198534


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




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


    POTLOK:  cpu time      0.4389: real time      0.4399
    SETDIJ:  cpu time      1.8681: real time      1.8725
    TRIAL :  cpu time      1.9337: real time      1.9385
    CORREC:  cpu time      3.2768: real time      3.2851
    CHARGE:  cpu time      0.1402: real time      0.1406
    --------------------------------------------
      LOOP:  cpu time      7.6591: real time      7.6780

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6934311E-04  (-0.1220742E-03)
 number of electron     771.0000039 magnetization       1.0000001
 augmentation part      164.0589205 magnetization       0.0534386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.17344387
  Ewald energy   TEWEN  =     -6519.53378115
  -Hartree energ DENC   =    -63222.57824339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.68587472
  PAW double counting   =     84631.43597763   -92064.36599696
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21633.03617100
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.94205469 eV

  energy without entropy =    -1003.94205469  energy(sigma->0) =    -1003.94205469


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




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


    POTLOK:  cpu time      0.5107: real time      0.5119
    SETDIJ:  cpu time      1.9067: real time      1.9113
    TRIAL :  cpu time      1.9284: real time      1.9340
    CORREC:  cpu time      3.2645: real time      3.2724
    CHARGE:  cpu time      0.1473: real time      0.1477
    --------------------------------------------
      LOOP:  cpu time      7.7588: real time      7.7786

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1305416E-03  (-0.5024489E-04)
 number of electron     771.0000039 magnetization       1.0000001
 augmentation part      164.0629587 magnetization       0.0536565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.17344387
  Ewald energy   TEWEN  =     -6519.53378115
  -Hartree energ DENC   =    -63223.19925759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.72352540
  PAW double counting   =     84630.76337263   -92063.80547066
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21632.34085933
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.94218523 eV

  energy without entropy =    -1003.94218523  energy(sigma->0) =    -1003.94218523


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




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


    POTLOK:  cpu time      0.5018: real time      0.5030
    SETDIJ:  cpu time      1.8804: real time      1.8849
    TRIAL :  cpu time      1.8228: real time      1.8274
    CORREC:  cpu time      3.1825: real time      3.1903
    CHARGE:  cpu time      0.1374: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.5262: real time      7.5447

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5056696E-04  (-0.2401837E-04)
 number of electron     771.0000039 magnetization       1.0000001
 augmentation part      164.0658253 magnetization       0.0538118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.17344387
  Ewald energy   TEWEN  =     -6519.53378115
  -Hartree energ DENC   =    -63223.37881805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.73425944
  PAW double counting   =     84630.57405314   -92063.69295300
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21632.09528164
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.94223580 eV

  energy without entropy =    -1003.94223580  energy(sigma->0) =    -1003.94223580


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




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


    POTLOK:  cpu time      0.4312: real time      0.4322
    SETDIJ:  cpu time      1.8949: real time      1.8994
    TRIAL :  cpu time      1.8330: real time      1.8377
    CORREC:  cpu time      3.1997: real time      3.2076
    CHARGE:  cpu time      0.1384: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.4986: real time      7.5172

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2381964E-04  (-0.1989224E-04)
 number of electron     771.0000039 magnetization       1.0000001
 augmentation part      164.0685348 magnetization       0.0538868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.17344387
  Ewald energy   TEWEN  =     -6519.53378115
  -Hartree energ DENC   =    -63223.45192795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.73723882
  PAW double counting   =     84630.65228704   -92063.86585608
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21631.93050577
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.94225962 eV

  energy without entropy =    -1003.94225962  energy(sigma->0) =    -1003.94225962


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




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


    POTLOK:  cpu time      0.4436: real time      0.4447
    SETDIJ:  cpu time      1.8684: real time      1.8728
    TRIAL :  cpu time      1.8666: real time      1.8713
    CORREC:  cpu time      3.3035: real time      3.3116
    CHARGE:  cpu time      0.1375: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.6205: real time      7.6395

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1967145E-04  (-0.3139365E-04)
 number of electron     771.0000039 magnetization       1.0000001
 augmentation part      164.0722145 magnetization       0.0538418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.17344387
  Ewald energy   TEWEN  =     -6519.53378115
  -Hartree energ DENC   =    -63223.43365646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.73469497
  PAW double counting   =     84630.85900021   -92064.17475636
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21631.84406597
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.94227929 eV

  energy without entropy =    -1003.94227929  energy(sigma->0) =    -1003.94227929


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




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


    POTLOK:  cpu time      0.4368: real time      0.4378
    SETDIJ:  cpu time      1.8809: real time      1.8854
    TRIAL :  cpu time      1.8464: real time      1.8510
    CORREC:  cpu time      3.2557: real time      3.2636
    CHARGE:  cpu time      0.1684: real time      0.1688
    --------------------------------------------
      LOOP:  cpu time      7.5896: real time      7.6081

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3112722E-04  (-0.2406871E-04)
 number of electron     771.0000039 magnetization       1.0000001
 augmentation part      164.0746026 magnetization       0.0537130

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.17344387
  Ewald energy   TEWEN  =     -6519.53378115
  -Hartree energ DENC   =    -63223.20849103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.72043076
  PAW double counting   =     84631.27987183   -92064.72818917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21631.92243712
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.94231041 eV

  energy without entropy =    -1003.94231041  energy(sigma->0) =    -1003.94231041


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




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


    POTLOK:  cpu time      0.5002: real time      0.5014
    SETDIJ:  cpu time      1.8569: real time      1.8612
    TRIAL :  cpu time      1.8278: real time      1.8324
    CORREC:  cpu time      3.2535: real time      3.2615
    CHARGE:  cpu time      0.1384: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.5777: real time      7.5964

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2353595E-04  (-0.1694747E-04)
 number of electron     771.0000039 magnetization       1.0000001
 augmentation part      164.0764410 magnetization       0.0536073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.17344387
  Ewald energy   TEWEN  =     -6519.53378115
  -Hartree energ DENC   =    -63222.94218882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.70452979
  PAW double counting   =     84631.64643512   -92065.18115691
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21632.08645744
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.94233395 eV

  energy without entropy =    -1003.94233395  energy(sigma->0) =    -1003.94233395


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




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


    POTLOK:  cpu time      0.4415: real time      0.4426
    SETDIJ:  cpu time      1.8930: real time      1.8974
    TRIAL :  cpu time      1.8486: real time      1.8532
    CORREC:  cpu time      3.1914: real time      3.1992
    CHARGE:  cpu time      0.1382: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.5136: real time      7.5322

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1668948E-04  (-0.2507392E-04)
 number of electron     771.0000039 magnetization       1.0000001
 augmentation part      164.0799393 magnetization       0.0535446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.17344387
  Ewald energy   TEWEN  =     -6519.53378115
  -Hartree energ DENC   =    -63222.71092723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.69039974
  PAW double counting   =     84631.97588420   -92065.58747139
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21632.22674027
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.94235064 eV

  energy without entropy =    -1003.94235064  energy(sigma->0) =    -1003.94235064


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




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


    POTLOK:  cpu time      0.4389: real time      0.4400
    SETDIJ:  cpu time      1.8515: real time      1.8559
    TRIAL :  cpu time      1.9198: real time      1.9246
    CORREC:  cpu time      3.4161: real time      3.4245
    CHARGE:  cpu time      0.1490: real time      0.1494
    --------------------------------------------
      LOOP:  cpu time      7.7763: real time      7.7955

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5802329E-05  (-0.2226557E-04)
 number of electron     771.0000039 magnetization       1.0000001
 augmentation part      164.0800079 magnetization       0.0535765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.17344387
  Ewald energy   TEWEN  =     -6519.53378115
  -Hartree energ DENC   =    -63222.28130988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.66366595
  PAW double counting   =     84632.55369096   -92066.32817004
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21632.46673776
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.94235644 eV

  energy without entropy =    -1003.94235644  energy(sigma->0) =    -1003.94235644


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




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


    POTLOK:  cpu time      0.4406: real time      0.4417
    SETDIJ:  cpu time      1.8709: real time      1.8753
    TRIAL :  cpu time      1.8818: real time      1.8865
    CORREC:  cpu time      3.2503: real time      3.2582
    CHARGE:  cpu time      0.1510: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time      7.5956: real time      7.6145

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2257901E-04  (-0.1030376E-04)
 number of electron     771.0000039 magnetization       1.0000001
 augmentation part      164.0802586 magnetization       0.0536699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.17344387
  Ewald energy   TEWEN  =     -6519.53378115
  -Hartree energ DENC   =    -63222.26359209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.66329407
  PAW double counting   =     84632.48612393   -92066.25652602
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21632.48818324
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.94237902 eV

  energy without entropy =    -1003.94237902  energy(sigma->0) =    -1003.94237902


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




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


    POTLOK:  cpu time      0.4814: real time      0.4826
    SETDIJ:  cpu time      2.0130: real time      2.0177
    TRIAL :  cpu time      1.8609: real time      1.8656
    CORREC:  cpu time      3.2513: real time      3.2593
    EDDIAG:  cpu time      0.5108: real time      0.5120
    CHARGE:  cpu time      0.1402: real time      0.1405
    --------------------------------------------
      LOOP:  cpu time      8.2584: real time      8.2789

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7900177E-05  (-0.5997603E-05)
 number of electron     771.0000039 magnetization       1.0000001
 augmentation part      164.0804027 magnetization       0.0536693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.17344387
  Ewald energy   TEWEN  =     -6519.53378115
  -Hartree energ DENC   =    -63222.24320409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.66323347
  PAW double counting   =     84632.33555907   -92066.10523984
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21632.50923985
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.94238692 eV

  energy without entropy =    -1003.94238692  energy(sigma->0) =    -1003.94238692


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


  average scaling for gradient   0.3358


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -87.9462       2 -54.0779       3 -52.6658       4 -54.6727       5 -54.8380
       6 -50.7841       7 -51.8745       8 -52.1438       9 -50.2070      10-103.8915
      11-104.6674      12-103.9178      13-105.3487      14-106.1068      15-104.6428
      16-105.3736      17-106.1807      18-105.6507      19-105.0570      20-105.3258
      21-105.3251      22-104.2136      23-105.4238      24 -85.2417      25 -85.6991
      26 -85.1246      27 -84.4231      28 -85.3547      29 -85.3595      30 -84.7512
      31 -84.0695      32 -86.4947      33 -85.2927      34 -85.1115      35 -84.0029
      36 -86.0035      37 -86.1082      38-126.2598      39-122.9365      40-125.5273
      41-124.9495      42-127.1281      43-125.8749      44-125.5688      45-123.2108
      46-122.4424      47-123.5856      48-124.9936      49-125.3677      50-125.3625
      51-125.2894      52-124.9270      53-126.2256      54-124.5610      55-124.3948
      56-123.9502      57-122.7001      58-126.2308      59-125.1153      60-126.3747
      61-125.5318      62-125.1742      63-123.6003      64-124.5073      65-124.7000
      66-125.3527      67-125.2896      68-125.6890      69-124.1031      70-125.3328
      71-127.3060      72-122.4893      73-126.1905      74-124.0681      75-123.1271
      76-124.9587      77-126.2225      78-126.4620      79-127.5132      80-122.5375
      81-125.9611      82-124.8083      83-124.2216      84-125.2354      85-123.7872
      86-124.7841      87-125.5176      88-125.2709      89-126.7672      90-124.2321
      91-125.1441      92-125.4896      93-123.0439      94-125.5451      95-126.6670
      96-125.7087      97-123.5142      98-124.2367      99-124.7587     100-125.3872
     101-124.4782     102-126.2999     103-126.7441     104-127.2350     105-122.1853
     106-123.8723     107-125.3930     108-125.3413     109-124.5507
 
 
 
 E-fermi :  -0.6860     XC(G=0):  -6.7983     alpha+bet : -6.2553

 Fermi energy:        -0.6859690222

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7883      1.00000
      2    -140.6278      1.00000
      3    -140.0274      1.00000
      4    -138.5980      1.00000
      5    -138.0776      1.00000
      6    -137.8109      1.00000
      7    -136.7183      1.00000
      8    -136.1361      1.00000
      9    -115.2873      1.00000
     10    -107.0067      1.00000
     11    -106.9300      1.00000
     12    -106.4773      1.00000
     13    -106.2480      1.00000
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     53     -66.7104      1.00000
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    387       3.1226      0.00000
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    519       9.8213      0.00000
    520       9.8349      0.00000
 Fermi energy:        -0.6859690222

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.6938      1.00000
      2    -140.6277      1.00000
      3    -140.0274      1.00000
      4    -138.5979      1.00000
      5    -138.0776      1.00000
      6    -137.8109      1.00000
      7    -136.7183      1.00000
      8    -136.1361      1.00000
      9    -115.2905      1.00000
     10    -107.0066      1.00000
     11    -106.9300      1.00000
     12    -106.4772      1.00000
     13    -106.2480      1.00000
     14    -106.1951      1.00000
     15    -106.1719      1.00000
     16    -106.1503      1.00000
     17    -106.1457      1.00000
     18    -105.8783      1.00000
     19    -105.4914      1.00000
     20    -105.4678      1.00000
     21    -105.0368      1.00000
     22    -104.7426      1.00000
     23    -104.7142      1.00000
     24     -94.9137      1.00000
     25     -94.8985      1.00000
     26     -94.8718      1.00000
     27     -94.8418      1.00000
     28     -94.8303      1.00000
     29     -94.8296      1.00000
     30     -94.2657      1.00000
     31     -94.2443      1.00000
     32     -94.2229      1.00000
     33     -92.8727      1.00000
     34     -92.8151      1.00000
     35     -92.7515      1.00000
     36     -92.3669      1.00000
     37     -92.2623      1.00000
     38     -92.2502      1.00000
     39     -92.1042      1.00000
     40     -91.9907      1.00000
     41     -91.9875      1.00000
     42     -90.9429      1.00000
     43     -90.9327      1.00000
     44     -90.9250      1.00000
     45     -90.3615      1.00000
     46     -90.3517      1.00000
     47     -90.3438      1.00000
     48     -71.3174      1.00000
     49     -71.1631      1.00000
     50     -71.1113      1.00000
     51     -66.7652      1.00000
     52     -66.7284      1.00000
     53     -66.7103      1.00000
     54     -66.6935      1.00000
     55     -66.6504      1.00000
     56     -66.6318      1.00000
     57     -66.2355      1.00000
     58     -66.2058      1.00000
     59     -66.1726      1.00000
     60     -66.0073      1.00000
     61     -65.9783      1.00000
     62     -65.9647      1.00000
     63     -65.9550      1.00000
     64     -65.9254      1.00000
     65     -65.9250      1.00000
     66     -65.9125      1.00000
     67     -65.9088      1.00000
     68     -65.9070      1.00000
     69     -65.8994      1.00000
     70     -65.8851      1.00000
     71     -65.8703      1.00000
     72     -65.8646      1.00000
     73     -65.8393      1.00000
     74     -65.8132      1.00000
     75     -65.6458      1.00000
     76     -65.6225      1.00000
     77     -65.5515      1.00000
     78     -65.2742      1.00000
     79     -65.2265      1.00000
     80     -65.2149      1.00000
     81     -65.1911      1.00000
     82     -65.1811      1.00000
     83     -65.1555      1.00000
     84     -64.8104      1.00000
     85     -64.7711      1.00000
     86     -64.7140      1.00000
     87     -64.5062      1.00000
     88     -64.4860      1.00000
     89     -64.4744      1.00000
     90     -64.4499      1.00000
     91     -64.4297      1.00000
     92     -64.3901      1.00000
     93     -25.8672      1.00000
     94     -25.7639      1.00000
     95     -25.2705      1.00000
     96     -24.9873      1.00000
     97     -24.8766      1.00000
     98     -24.6988      1.00000
     99     -24.6674      1.00000
    100     -24.6587      1.00000
    101     -24.5657      1.00000
    102     -24.4541      1.00000
    103     -23.9533      1.00000
    104     -23.8972      1.00000
    105     -23.7572      1.00000
    106     -23.6143      1.00000
    107     -23.4799      1.00000
    108     -23.4288      1.00000
    109     -23.4138      1.00000
    110     -23.2313      1.00000
    111     -23.1184      1.00000
    112     -23.0240      1.00000
    113     -22.9761      1.00000
    114     -22.9343      1.00000
    115     -22.9306      1.00000
    116     -22.7498      1.00000
    117     -22.7094      1.00000
    118     -22.7006      1.00000
    119     -22.5616      1.00000
    120     -22.4700      1.00000
    121     -22.4411      1.00000
    122     -22.3984      1.00000
    123     -22.3842      1.00000
    124     -22.1771      1.00000
    125     -22.1696      1.00000
    126     -22.0740      1.00000
    127     -22.0289      1.00000
    128     -22.0143      1.00000
    129     -21.9925      1.00000
    130     -21.9555      1.00000
    131     -21.9166      1.00000
    132     -21.9030      1.00000
    133     -21.8805      1.00000
    134     -21.8497      1.00000
    135     -21.7071      1.00000
    136     -21.6543      1.00000
    137     -21.5846      1.00000
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    139     -21.4444      1.00000
    140     -21.4150      1.00000
    141     -21.2928      1.00000
    142     -21.1500      1.00000
    143     -21.0901      1.00000
    144     -21.0505      1.00000
    145     -20.9918      1.00000
    146     -20.9456      1.00000
    147     -20.8891      1.00000
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    150     -20.7157      1.00000
    151     -20.4795      1.00000
    152     -20.3122      1.00000
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    157     -19.7035      1.00000
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    160     -19.0524      1.00000
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    168     -13.1670      1.00000
    169     -12.6726      1.00000
    170     -12.3893      1.00000
    171     -12.2655      1.00000
    172     -12.1933      1.00000
    173     -11.9273      1.00000
    174     -11.7899      1.00000
    175     -11.5326      1.00000
    176     -11.4070      1.00000
    177     -11.3478      1.00000
    178     -11.0930      1.00000
    179     -11.0666      1.00000
    180     -10.9742      1.00000
    181     -10.7051      1.00000
    182     -10.4849      1.00000
    183     -10.4160      1.00000
    184     -10.3676      1.00000
    185     -10.3505      1.00000
    186     -10.1694      1.00000
    187     -10.0954      1.00000
    188     -10.0052      1.00000
    189      -9.8502      1.00000
    190      -9.7375      1.00000
    191      -9.6873      1.00000
    192      -9.6411      1.00000
    193      -9.5922      1.00000
    194      -9.5401      1.00000
    195      -9.4184      1.00000
    196      -9.3689      1.00000
    197      -9.2944      1.00000
    198      -9.2305      1.00000
    199      -9.1184      1.00000
    200      -9.0402      1.00000
    201      -8.9643      1.00000
    202      -8.8742      1.00000
    203      -8.8454      1.00000
    204      -8.7739      1.00000
    205      -8.7245      1.00000
    206      -8.6426      1.00000
    207      -8.5959      1.00000
    208      -8.5620      1.00000
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    210      -8.3722      1.00000
    211      -8.2940      1.00000
    212      -8.2424      1.00000
    213      -8.2245      1.00000
    214      -8.2037      1.00000
    215      -8.1137      1.00000
    216      -8.0006      1.00000
    217      -7.9488      1.00000
    218      -7.9395      1.00000
    219      -7.8919      1.00000
    220      -7.8235      1.00000
    221      -7.8096      1.00000
    222      -7.6867      1.00000
    223      -7.6673      1.00000
    224      -7.5686      1.00000
    225      -7.4931      1.00000
    226      -7.4562      1.00000
    227      -7.4082      1.00000
    228      -7.3435      1.00000
    229      -7.2864      1.00000
    230      -7.2149      1.00000
    231      -7.1806      1.00000
    232      -7.1372      1.00000
    233      -7.0375      1.00000
    234      -7.0219      1.00000
    235      -6.9751      1.00000
    236      -6.9433      1.00000
    237      -6.8876      1.00000
    238      -6.8184      1.00000
    239      -6.7738      1.00000
    240      -6.6636      1.00000
    241      -6.6468      1.00000
    242      -6.5786      1.00000
    243      -6.5253      1.00000
    244      -6.4736      1.00000
    245      -6.4127      1.00000
    246      -6.3879      1.00000
    247      -6.3591      1.00000
    248      -6.3298      1.00000
    249      -6.3019      1.00000
    250      -6.2704      1.00000
    251      -6.2167      1.00000
    252      -6.1714      1.00000
    253      -6.1435      1.00000
    254      -6.0922      1.00000
    255      -6.0599      1.00000
    256      -6.0404      1.00000
    257      -6.0264      1.00000
    258      -6.0025      1.00000
    259      -5.9669      1.00000
    260      -5.9242      1.00000
    261      -5.8270      1.00000
    262      -5.8181      1.00000
    263      -5.7950      1.00000
    264      -5.7792      1.00000
    265      -5.7006      1.00000
    266      -5.6665      1.00000
    267      -5.6248      1.00000
    268      -5.5928      1.00000
    269      -5.5907      1.00000
    270      -5.5550      1.00000
    271      -5.5487      1.00000
    272      -5.5099      1.00000
    273      -5.4695      1.00000
    274      -5.4566      1.00000
    275      -5.4298      1.00000
    276      -5.4082      1.00000
    277      -5.3997      1.00000
    278      -5.3552      1.00000
    279      -5.3470      1.00000
    280      -5.3232      1.00000
    281      -5.2985      1.00000
    282      -5.2793      1.00000
    283      -5.2337      1.00000
    284      -5.2248      1.00000
    285      -5.1892      1.00000
    286      -5.1510      1.00000
    287      -5.1302      1.00000
    288      -5.1055      1.00000
    289      -5.0651      1.00000
    290      -5.0447      1.00000
    291      -5.0039      1.00000
    292      -4.9747      1.00000
    293      -4.9391      1.00000
    294      -4.8998      1.00000
    295      -4.8781      1.00000
    296      -4.8691      1.00000
    297      -4.8518      1.00000
    298      -4.8198      1.00000
    299      -4.8029      1.00000
    300      -4.7757      1.00000
    301      -4.7501      1.00000
    302      -4.7404      1.00000
    303      -4.7078      1.00000
    304      -4.6854      1.00000
    305      -4.6397      1.00000
    306      -4.5923      1.00000
    307      -4.5396      1.00000
    308      -4.5297      1.00000
    309      -4.5007      1.00000
    310      -4.4441      1.00000
    311      -4.4313      1.00000
    312      -4.3403      1.00000
    313      -4.3284      1.00000
    314      -4.2964      1.00000
    315      -4.2676      1.00000
    316      -4.2443      1.00000
    317      -4.2204      1.00000
    318      -4.1752      1.00000
    319      -4.1642      1.00000
    320      -4.1514      1.00000
    321      -4.1260      1.00000
    322      -4.0816      1.00000
    323      -4.0706      1.00000
    324      -4.0605      1.00000
    325      -4.0364      1.00000
    326      -4.0305      1.00000
    327      -4.0085      1.00000
    328      -3.9617      1.00000
    329      -3.9449      1.00000
    330      -3.9167      1.00000
    331      -3.9037      1.00000
    332      -3.8173      1.00000
    333      -3.7797      1.00000
    334      -3.7677      1.00000
    335      -3.7369      1.00000
    336      -3.6980      1.00000
    337      -3.6834      1.00000
    338      -3.6485      1.00000
    339      -3.6284      1.00000
    340      -3.5936      1.00000
    341      -3.5739      1.00000
    342      -3.5450      1.00000
    343      -3.5074      1.00000
    344      -3.4549      1.00000
    345      -3.4481      1.00000
    346      -3.3794      1.00000
    347      -3.3651      1.00000
    348      -3.3239      1.00000
    349      -3.3218      1.00000
    350      -3.2452      1.00000
    351      -3.2269      1.00000
    352      -3.1035      1.00000
    353      -3.0565      1.00000
    354      -3.0234      1.00000
    355      -3.0004      1.00000
    356      -2.9581      1.00000
    357      -2.9313      1.00000
    358      -2.9173      1.00000
    359      -2.8738      1.00000
    360      -2.8352      1.00000
    361      -2.8240      1.00000
    362      -2.7916      1.00000
    363      -2.7728      1.00000
    364      -2.7173      1.00000
    365      -2.6747      1.00000
    366      -2.6353      1.00000
    367      -2.6003      1.00000
    368      -2.5599      1.00000
    369      -2.4622      1.00000
    370      -2.4180      1.00000
    371      -2.3164      1.00000
    372      -2.2178      1.00000
    373      -2.1488      1.00000
    374      -1.9973      1.00000
    375      -1.7899      1.00000
    376      -1.7396      1.00000
    377      -1.7022      1.00000
    378      -1.7019      1.00000
    379      -1.6758      1.00000
    380      -1.4858      1.00000
    381      -1.3910      1.00000
    382      -1.2630      1.00000
    383      -1.1911      1.00000
    384      -1.1337      1.00000
    385      -1.0384      1.00000
    386       0.4656      0.00000
    387       3.2418      0.00000
    388       3.7382      0.00000
    389       4.2563      0.00000
    390       4.4082      0.00000
    391       4.6783      0.00000
    392       4.7717      0.00000
    393       4.8676      0.00000
    394       4.9302      0.00000
    395       4.9972      0.00000
    396       5.1736      0.00000
    397       5.3460      0.00000
    398       5.4112      0.00000
    399       5.4340      0.00000
    400       5.4861      0.00000
    401       5.5464      0.00000
    402       5.6078      0.00000
    403       5.7024      0.00000
    404       5.7772      0.00000
    405       5.8451      0.00000
    406       5.9036      0.00000
    407       6.0032      0.00000
    408       6.0300      0.00000
    409       6.0664      0.00000
    410       6.1305      0.00000
    411       6.1915      0.00000
    412       6.2043      0.00000
    413       6.2554      0.00000
    414       6.3061      0.00000
    415       6.4181      0.00000
    416       6.4475      0.00000
    417       6.5011      0.00000
    418       6.5559      0.00000
    419       6.5864      0.00000
    420       6.6671      0.00000
    421       6.6832      0.00000
    422       6.7066      0.00000
    423       6.7576      0.00000
    424       6.7784      0.00000
    425       6.7988      0.00000
    426       6.8273      0.00000
    427       6.8801      0.00000
    428       6.9457      0.00000
    429       6.9788      0.00000
    430       7.0410      0.00000
    431       7.0629      0.00000
    432       7.1076      0.00000
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    450       7.6912      0.00000
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    454       7.8032      0.00000
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    456       7.8683      0.00000
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    478       8.4770      0.00000
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    480       8.5131      0.00000
    481       8.5307      0.00000
    482       8.5627      0.00000
    483       8.5814      0.00000
    484       8.6294      0.00000
    485       8.6553      0.00000
    486       8.6784      0.00000
    487       8.7765      0.00000
    488       8.7909      0.00000
    489       8.8080      0.00000
    490       8.8596      0.00000
    491       8.8722      0.00000
    492       8.9272      0.00000
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    495       9.0071      0.00000
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    508       9.4552      0.00000
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    510       9.5225      0.00000
    511       9.5384      0.00000
    512       9.5856      0.00000
    513       9.6415      0.00000
    514       9.6685      0.00000
    515       9.6971      0.00000
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    517       9.7681      0.00000
    518       9.7716      0.00000
    519       9.8341      0.00000
    520       9.8760      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
-79.912  16.310 -16.469   0.160  -0.012  -0.069   0.140  -0.011
 16.310   3.733  -6.555  -0.023   0.002   0.008  -0.020   0.003
-16.469  -6.555  15.568   0.031  -0.009  -0.025   0.013  -0.002
  0.160  -0.023   0.031 -74.114  -0.005  -0.009 -64.592   0.001
 -0.012   0.002  -0.009  -0.005 -74.141   0.011   0.001 -64.636
 -0.069   0.008  -0.025  -0.009   0.011 -74.095  -0.003   0.011
  0.140  -0.020   0.013 -64.592   0.001  -0.003 -56.347   0.005
 -0.011   0.003  -0.002   0.001 -64.636   0.011   0.005 -56.400
 -0.060   0.008  -0.012  -0.003   0.011 -64.596   0.001   0.011
  0.088  -0.015  -0.003   7.935  -0.049  -0.042   4.437  -0.054
 -0.012   0.002   0.020  -0.049   8.106  -0.008  -0.054   4.630
 -0.035   0.014   0.013  -0.042  -0.008   8.123  -0.046  -0.011
 -0.004   0.021  -0.012  -0.056  -0.004   0.125  -0.049  -0.004
  0.000   0.024  -0.015  -0.012   0.125  -0.004  -0.011   0.109
 -0.029  -0.023   0.016  -0.076  -0.007   0.028  -0.066  -0.005
  0.013   0.005  -0.000  -0.004  -0.045  -0.006  -0.004  -0.038
 -0.001  -0.045   0.035  -0.132   0.003  -0.037  -0.115   0.003
  0.047  -0.008  -0.079   0.030  -0.002  -0.095   0.029  -0.001
  0.052  -0.010  -0.095   0.005  -0.094  -0.002   0.006  -0.084
 -0.032   0.008   0.104   0.053   0.010  -0.018   0.048   0.010
  0.004  -0.001  -0.031  -0.002   0.033   0.007  -0.001   0.030
 -0.095   0.020   0.170   0.091   0.001   0.035   0.082   0.000
 -0.079  -0.032   0.031  -0.013   0.006   0.054  -0.006   0.007
 -0.091  -0.038   0.039  -0.003   0.052   0.006  -0.000   0.042
  0.082   0.042  -0.047  -0.025  -0.015   0.012  -0.020  -0.014
 -0.018  -0.013   0.012   0.006  -0.025  -0.011   0.007  -0.021
  0.170   0.067  -0.074  -0.042  -0.004  -0.034  -0.033  -0.005
 -0.004   0.001   0.012  -0.037  -0.003   0.009  -0.026  -0.002
 -0.005  -0.001   0.013   0.008   0.010   0.012   0.006   0.006
 -0.002   0.001   0.007  -0.032   0.011  -0.005  -0.023   0.007
  0.003   0.001  -0.006  -0.016  -0.021  -0.005  -0.011  -0.015
  0.001   0.000  -0.003  -0.005   0.004  -0.009  -0.003   0.003
  0.003   0.001  -0.006  -0.019  -0.021   0.002  -0.014  -0.015
  0.008   0.001  -0.019  -0.019  -0.003  -0.027  -0.013  -0.002
  0.007   0.002  -0.008   0.052   0.008  -0.000   0.058   0.007
  0.009   0.006  -0.000  -0.017  -0.007  -0.010  -0.017  -0.011
  0.004   0.001  -0.006   0.052  -0.003   0.006   0.056  -0.010
 -0.005  -0.004  -0.001   0.024   0.030   0.010   0.026   0.035
 -0.002  -0.002  -0.000   0.006  -0.008   0.017   0.007  -0.009
 -0.006  -0.005  -0.002   0.030   0.018  -0.002   0.032   0.026
 -0.014  -0.009   0.000   0.027   0.006   0.023   0.030   0.006
 pseudopotential strength for first ion, spin component:           2
-79.912  16.310 -16.470   0.159  -0.012  -0.068   0.140  -0.011
 16.310   3.734  -6.553  -0.023   0.002   0.008  -0.020   0.003
-16.470  -6.553  15.576   0.030  -0.009  -0.024   0.012  -0.002
  0.159  -0.023   0.030 -74.117  -0.004  -0.010 -64.595   0.001
 -0.012   0.002  -0.009  -0.004 -74.142   0.010   0.001 -64.637
 -0.068   0.008  -0.024  -0.010   0.010 -74.096  -0.004   0.010
  0.140  -0.020   0.012 -64.595   0.001  -0.004 -56.350   0.005
 -0.011   0.003  -0.002   0.001 -64.637   0.010   0.005 -56.401
 -0.060   0.007  -0.011  -0.004   0.010 -64.597   0.000   0.010
  0.087  -0.015  -0.004   7.935  -0.048  -0.044   4.437  -0.053
 -0.013   0.002   0.020  -0.048   8.105  -0.010  -0.053   4.629
 -0.033   0.014   0.013  -0.044  -0.010   8.120  -0.048  -0.012
 -0.006   0.022  -0.014  -0.054  -0.003   0.125  -0.048  -0.004
  0.001   0.024  -0.014  -0.013   0.125  -0.003  -0.011   0.109
 -0.028  -0.023   0.016  -0.076  -0.007   0.028  -0.066  -0.005
  0.012   0.006  -0.002  -0.003  -0.044  -0.006  -0.004  -0.038
  0.000  -0.045   0.033  -0.131   0.003  -0.037  -0.115   0.003
  0.049  -0.009  -0.079   0.028  -0.003  -0.095   0.028  -0.002
  0.051  -0.010  -0.095   0.005  -0.093  -0.003   0.007  -0.084
 -0.033   0.008   0.104   0.053   0.010  -0.018   0.048   0.010
  0.006  -0.001  -0.032  -0.003   0.032   0.006  -0.002   0.029
 -0.095   0.020   0.169   0.090   0.001   0.035   0.081   0.000
 -0.081  -0.032   0.030  -0.011   0.007   0.054  -0.004   0.007
 -0.090  -0.038   0.038  -0.004   0.052   0.007  -0.001   0.042
  0.083   0.042  -0.046  -0.024  -0.015   0.011  -0.019  -0.014
 -0.020  -0.013   0.012   0.007  -0.024  -0.011   0.007  -0.020
  0.168   0.067  -0.072  -0.040  -0.004  -0.034  -0.032  -0.005
 -0.004   0.001   0.013  -0.036  -0.003   0.009  -0.025  -0.002
 -0.005  -0.001   0.014   0.009   0.010   0.012   0.007   0.007
 -0.002   0.001   0.007  -0.032   0.011  -0.005  -0.023   0.007
  0.003   0.001  -0.006  -0.016  -0.021  -0.005  -0.011  -0.015
  0.001   0.000  -0.003  -0.005   0.005  -0.009  -0.003   0.003
  0.003   0.001  -0.006  -0.019  -0.021   0.003  -0.013  -0.015
  0.008   0.001  -0.020  -0.019  -0.002  -0.027  -0.013  -0.002
  0.007   0.002  -0.009   0.047   0.006  -0.002   0.054   0.006
  0.009   0.007   0.000  -0.017  -0.007  -0.012  -0.017  -0.011
  0.005   0.001  -0.007   0.050  -0.004   0.006   0.055  -0.010
 -0.004  -0.004  -0.002   0.023   0.030   0.010   0.025   0.035
 -0.002  -0.002  -0.000   0.006  -0.007   0.017   0.007  -0.008
 -0.006  -0.005  -0.002   0.027   0.018  -0.003   0.030   0.025
 -0.014  -0.009  -0.000   0.025   0.006   0.024   0.029   0.005
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.002   0.004   0.002   0.000  -0.000  -0.003  -0.000   0.001   0.000   0.000   0.000  -0.001  -0.001   0.001  -0.000
  0.002   0.974   0.003  -0.346   0.096   0.136   0.370  -0.105  -0.148  -0.009   0.003   0.003  -0.176  -0.205   0.231  -0.064
  0.004   0.003   0.000  -0.001   0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.001   0.001  -0.001   0.000
  0.002  -0.346  -0.001   4.160   0.450   0.373  -2.335  -0.483  -0.400   0.056   0.011   0.009  -0.156  -0.080  -0.002  -0.075
  0.000   0.096   0.000   0.450   2.339   0.142  -0.483  -0.380  -0.154   0.011   0.011   0.003  -0.042   0.041   0.044   0.004
 -0.000   0.136   0.001   0.373   0.142   2.407  -0.400  -0.153  -0.455   0.009   0.003   0.013   0.061  -0.013  -0.017   0.039
 -0.003   0.370   0.001  -2.335  -0.483  -0.400   2.526   0.517   0.429  -0.060  -0.012  -0.010   0.170   0.087   0.003   0.082
 -0.000  -0.105  -0.000  -0.483  -0.380  -0.153   0.517   0.429   0.166  -0.012  -0.011  -0.004   0.046  -0.045  -0.048  -0.004
  0.001  -0.148  -0.001  -0.400  -0.154  -0.455   0.429   0.166   0.511  -0.010  -0.004  -0.013  -0.067   0.014   0.018  -0.043
  0.000  -0.009  -0.000   0.056   0.011   0.009  -0.060  -0.012  -0.010   0.001   0.000   0.000  -0.005  -0.003  -0.001  -0.003
  0.000   0.003   0.000   0.011   0.011   0.003  -0.012  -0.011  -0.004   0.000   0.000   0.000  -0.002   0.002   0.001   0.000
  0.000   0.003   0.000   0.009   0.003   0.013  -0.010  -0.004  -0.013   0.000   0.000   0.000   0.002  -0.001  -0.001   0.001
 -0.001  -0.176   0.001  -0.156  -0.042   0.061   0.170   0.046  -0.067  -0.005  -0.002   0.002   2.001  -0.027   0.032  -0.007
 -0.001  -0.205   0.001  -0.080   0.041  -0.013   0.087  -0.045   0.014  -0.003   0.002  -0.001  -0.027   1.990   0.043  -0.006
  0.001   0.231  -0.001  -0.002   0.044  -0.017   0.003  -0.048   0.018  -0.001   0.001  -0.001   0.032   0.043   1.968   0.013
 -0.000  -0.064   0.000  -0.075   0.004   0.039   0.082  -0.004  -0.043  -0.003   0.000   0.001  -0.007  -0.006   0.013   2.003
  0.002   0.373  -0.002  -0.055   0.018   0.005   0.062  -0.020  -0.006  -0.003   0.001   0.001   0.045   0.063  -0.074   0.016
 -0.001   0.043   0.000   0.064   0.021   0.006  -0.070  -0.023  -0.006   0.002   0.001  -0.000  -0.022   0.005  -0.007  -0.001
 -0.001   0.051   0.000   0.015   0.001   0.018  -0.016  -0.000  -0.020   0.000  -0.000   0.000   0.005  -0.017  -0.012  -0.001
  0.001  -0.059  -0.000   0.045   0.002  -0.012  -0.049  -0.002   0.013   0.001   0.000  -0.000  -0.007  -0.012  -0.006  -0.003
 -0.000   0.016   0.000   0.027   0.015   0.012  -0.029  -0.018  -0.013   0.001   0.000   0.000  -0.001  -0.001  -0.003  -0.012
  0.001  -0.101  -0.001   0.097   0.005  -0.006  -0.107  -0.005   0.006   0.002   0.000  -0.000  -0.009  -0.016   0.017  -0.002
 -0.000   0.006   0.000   0.009   0.003   0.001  -0.010  -0.003  -0.001   0.000   0.000   0.000  -0.001   0.001  -0.001  -0.000
 -0.000   0.007   0.000   0.002   0.000   0.003  -0.002  -0.000  -0.003   0.000  -0.000   0.000   0.001  -0.000  -0.001  -0.000
  0.000  -0.008  -0.000   0.006   0.000  -0.002  -0.007  -0.000   0.002   0.000   0.000  -0.000  -0.001  -0.001   0.001  -0.000
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  0.000  -0.014  -0.000   0.013   0.001  -0.001  -0.015  -0.001   0.001   0.000   0.000  -0.000  -0.001  -0.002   0.002  -0.000
  0.001  -0.033  -0.000   0.097   0.012  -0.001  -0.093  -0.013  -0.003   0.002   0.000   0.000  -0.008  -0.007   0.007  -0.002
  0.001  -0.010  -0.000  -0.027  -0.018  -0.022   0.028   0.016   0.020  -0.001  -0.000  -0.000  -0.005  -0.003   0.003  -0.003
  0.000  -0.020  -0.000   0.077  -0.004   0.011  -0.074  -0.000  -0.010   0.002  -0.000   0.000  -0.002  -0.006   0.001   0.000
 -0.000  -0.000   0.000   0.049   0.029   0.013  -0.049  -0.025  -0.013   0.001   0.001   0.000   0.000   0.003  -0.004   0.003
 -0.000   0.000   0.000   0.010  -0.002   0.010  -0.009   0.001  -0.009   0.000  -0.000   0.000   0.002   0.002  -0.004  -0.005
 -0.001  -0.007  -0.000   0.055   0.033   0.007  -0.053  -0.027  -0.008   0.001   0.001   0.000  -0.000   0.003   0.001  -0.007
 -0.002   0.009   0.000   0.048   0.012   0.046  -0.045  -0.013  -0.038   0.001   0.000   0.001   0.008   0.002  -0.000  -0.001
  0.000  -0.001  -0.000   0.009   0.001  -0.001  -0.006  -0.001  -0.000   0.000   0.000   0.000  -0.001  -0.000   0.000   0.000
  0.000  -0.001  -0.000  -0.002  -0.002  -0.003   0.002   0.001   0.001  -0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.002
  0.000  -0.001  -0.000   0.007  -0.002   0.001  -0.005  -0.000  -0.001   0.000   0.000   0.000   0.000  -0.001   0.002   0.000
 -0.000   0.000  -0.000   0.004   0.003   0.001  -0.003  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.001  -0.001   0.001
 -0.000   0.000   0.000   0.001  -0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000  -0.001  -0.001
 -0.000  -0.000  -0.000   0.005   0.004   0.000  -0.004  -0.001  -0.001   0.000   0.000   0.000   0.000  -0.002   0.000  -0.001
 -0.000   0.001   0.000   0.005   0.001   0.006  -0.003  -0.001  -0.002   0.000   0.000   0.000  -0.002   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
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 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.013  -0.000   0.016   0.004   0.002  -0.018  -0.004  -0.002   0.000   0.000   0.000   0.005  -0.001  -0.001   0.003
 -0.000   0.003  -0.000   0.004   0.001  -0.000  -0.004  -0.001  -0.000   0.000   0.000  -0.000   0.001   0.001   0.000   0.001
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 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
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  0.000   0.004  -0.000   0.005   0.001   0.001  -0.005  -0.001  -0.001   0.000   0.000   0.000   0.001  -0.000  -0.000   0.001
 -0.000  -0.001   0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000   0.000
 -0.000  -0.001   0.000  -0.001   0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
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 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
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  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
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 -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0044: real time      0.0044
    FORNL :  cpu time      0.2716: real time      0.2723
    STRESS:  cpu time      2.7936: real time      2.8002
    FORCOR:  cpu time      0.4054: real time      0.4064
    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  1018.17344  1018.17344  1018.17344
  Ewald    1523.30972 -1371.02665 -6672.16187 -1221.29250   737.55103 -1686.67023
  Hartree 24271.35718 21699.76040 17251.14709 -1146.37350   563.35297 -1731.04990
  E(xc)   -4578.43409 -4578.36649 -4576.91725    -0.06127     0.09316    -0.29848
  Local  -41208.55960-35725.40795-25999.03110  2368.47201 -1292.03722  3421.04115
  n-local   453.49771   437.28043   419.34180     1.76182    -0.65935     2.04920
  augment  3756.07774  3749.16613  3757.69260    -1.07521    -1.82288    -1.01125
  Kinetic 14763.53760 14767.94516 14799.73736    -2.93752    -4.75405    -3.94221
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.04029    -2.47553    -2.01793    -1.50617     1.72367     0.11827
  in kB      -0.74137    -1.76420    -1.43809    -1.07338     1.22838     0.08428
  external pressure =       -1.31 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2248.18
      direct lattice vectors                 reciprocal lattice vectors
    13.992794624  0.087565152  0.162912880     0.071213467  0.041916347 -0.000895101
    -6.914799613 11.746360558 -0.069630467    -0.000530994  0.084820270  0.000017158
     0.172304992 -0.001678500 13.629827712    -0.000853904 -0.000067693  0.073379285

  length of vectors
    13.994016923 13.630711223 13.630916891     0.082638606  0.084821934  0.073384285


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.488E+03 0.129E+03 -.987E+03   0.487E+03 -.118E+03 0.987E+03   0.239E+00 -.118E+02 0.268E+00
   0.247E+03 -.373E+02 0.294E+03   -.244E+03 0.412E+02 -.287E+03   -.219E+01 -.385E+01 -.684E+01
   -.103E+02 -.283E+03 -.244E+03   0.116E+02 0.292E+03 0.251E+03   -.116E+01 -.898E+01 -.687E+01
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 -----------------------------------------------------------------------------------------------
   0.810E+01 0.491E+02 0.797E+01   0.158E-11 0.145E-11 -.725E-12   -.863E+01 -.495E+02 -.721E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.43006      3.94518      7.25478        -0.006874     -0.063601     -0.022163
     -1.20726      2.63168     11.93837         0.078568      0.070075      0.011007
     12.42057      2.78369      1.59624         0.094307      0.003805     -0.006885
      3.30750      7.85172      7.53023        -0.017099     -0.071898      0.034989
      3.22113      2.90905      5.80713         0.034274      0.001963     -0.002635
     -1.23728     10.51778     10.55122         0.003807      0.001428     -0.050408
      5.25748      9.21805      1.65237         0.088964     -0.001279      0.153099
      8.40840      1.47407      2.99264        -0.023877      0.020891      0.073124
      8.76649      8.97416     12.41011         0.041304      0.011864      0.097594
     -3.76139     11.52778     12.30781        -0.027016     -0.009419      0.005722
      5.70414      8.96653     12.20155         0.068950     -0.038153      0.010015
      8.39502      9.21158      1.70548         0.014623      0.013685      0.013877
      1.46342      2.63559      1.61267        -0.010009     -0.007675     -0.019748
     -1.25568      5.26290      7.31671        -0.014167     -0.013853      0.001872
      9.90752      4.17176      3.12534        -0.020472      0.009189      0.001188
      5.49476      1.34362      2.78191        -0.023549      0.000672      0.013813
      1.77055      5.20838     10.67454        -0.012004     -0.027618      0.016351
      8.69753      1.28831      6.05274        -0.003363      0.040568      0.039874
     -1.30890     10.55109      7.60997        -0.008680      0.029991     -0.017910
      5.42306      6.68202      3.34718         0.001093     -0.026864     -0.024757
      1.81125     10.51502     10.70568        -0.057132     -0.003752      0.020831
     -2.77187      7.86845     10.35126        -0.007494      0.012992      0.025045
      8.75560      6.60221      6.24978         0.007961     -0.043917      0.012349
     -1.26805      5.21562     10.53610         0.367774     -0.281554      0.023789
      5.69086      1.29123      5.99577        -0.087196     -0.015525     -0.099099
      5.80978      6.81055      6.57933        -0.048217     -0.618811      0.784612
     -2.83049      7.80936      7.28059        -0.203558      0.068158     -0.178358
      3.83661      3.97129      2.90051         0.116257      0.228554      0.063623
      3.31004      7.83801     10.69933        -0.384632     -0.450838      0.019837
     10.29227      4.03473      6.24888        -0.075350     -0.011451      0.090017
      3.02354      0.05147      1.81045        -0.055708     -0.011300      0.090111
      1.82658      5.21397      7.41209         0.210669     -0.078323      0.287910
      1.79333     10.38940      7.50886        -0.042308      0.216523     -0.091776
      1.80667      2.48071     12.00096        -0.163693      0.450640      0.027731
      8.39707      6.61660      3.14478        -0.029561     -0.116197     -0.010990
      4.30301     11.78949     11.99393        -0.071297      0.275005     -0.074190
     10.89613      0.20692      1.47894         0.158744      0.068097      0.076819
     12.12706      1.10744      1.61331        -0.127724     -0.106774     -0.004688
     -1.40899      8.92512     10.21479        -0.011373      0.000191      0.008351
      0.11973      5.38874     11.17485        -0.190697     -0.012219     -0.056100
     -1.72536      6.84143      6.79696         0.049312     -0.035925     -0.011134
      2.54983      6.50810      6.92080         0.015177      0.039992     -0.008019
      7.02091      1.66773      6.62911         0.054522      0.002852      0.016644
      5.29076     10.69693     11.77952         0.069640     -0.096162     -0.024950
      6.74709      9.75511      1.80856        -0.073381     -0.006665     -0.002607
     -5.12639     10.51165     12.36898         0.016894     -0.001401     -0.000060
      8.60192      3.05080      3.09515         0.009168     -0.032687     -0.006378
      5.47039      5.69419      7.57187         0.140756      0.639644     -0.390852
      4.76824      2.90911      2.35670         0.010945     -0.021164     -0.017287
      2.43219      8.94861     11.22616        -0.009158      0.054812      0.018920
      0.34813     10.13016      7.15848         0.064431     -0.000847     -0.006799
      9.34368      5.06592      6.89975         0.034573     -0.029811     -0.029509
      0.31559      2.30233     11.47391         0.026069     -0.009894      0.000718
      2.09032      1.17849      2.31892         0.026351     -0.046802     -0.013845
      6.97586      6.34972      2.61866         0.046190      0.016544      0.022849
     11.21698      3.53961      2.22670        -0.021107      0.020693      0.008596
     -2.33679     11.02765     11.57097        -0.009046      0.004666      0.005300
     -1.81321      3.81229     11.00289         0.012976      0.072130     -0.035287
     11.66769      4.09403      6.94474         0.002815      0.016909     -0.000929
      4.83180      7.98305      7.00642        -0.057060      0.071256      0.004056
     -1.74946     11.68761      6.30524         0.027919      0.077703     -0.015115
      4.75616      8.02850     11.01602         0.260606      0.059202      0.084000
      4.80563      8.17254      2.78370         0.026860      0.059093     -0.031065
      4.31845      0.09199      2.63794        -0.013258      0.016367     -0.009486
     -4.02571      7.71278      6.32616         0.179608      0.031076      0.121974
      2.36324      3.72271     11.30303        -0.051728     -0.181915      0.084164
      2.46961      3.93162      2.25981        -0.044459     -0.019222     -0.025012
      3.02633     11.70930     11.20648         0.079602     -0.000826      0.043646
      8.74664      8.08553      3.03645        -0.002234      0.041118     -0.001944
      2.35789     11.63779      6.85984        -0.058844     -0.184891      0.103768
      2.67327      4.01296      6.89385        -0.064506      0.067061      0.036600
     -4.11579      8.32842     11.23799         0.030281     -0.013652     -0.029444
      9.66583      0.83358      2.05866        -0.003167     -0.008886     -0.021628
     -0.15392      2.89198      2.09947        -0.063757     -0.001577     -0.015604
      0.23448     10.81498     11.16494         0.038043     -0.017077      0.008019
     -2.21926      6.26868     10.97631        -0.169208      0.202944      0.060375
      0.45657      5.11667      6.80179        -0.132014     -0.000577     -0.065460
      2.57812      9.15525      6.92395         0.036020     -0.066474     -0.020080
      4.61693      2.36259      6.62293         0.028789     -0.021793     -0.014236
      7.30042      8.60859     11.84089        -0.095117      0.005666     -0.012906
      4.24358     10.58586      1.97834        -0.013214      0.051740     -0.009070
      2.59286      1.29249     11.58051         0.149216     -0.258624     -0.068134
      9.41150      5.71156      2.44677        -0.033670      0.028973      0.024167
      7.23097      7.29191      6.80720        -0.020200      0.031452     -0.012149
      7.07358      1.06146      2.21758         0.013048      0.006606     -0.004421
     -2.31794      9.22879      7.19208        -0.018031     -0.038634      0.003380
      2.79331      6.48964     11.19430         0.154796      0.337678     -0.078538
      4.39939      5.36105      2.82128        -0.099923     -0.196537      0.002837
     11.86812      1.41544     11.75390        -0.116450     -0.223752      0.008341
     -4.54429     10.46134      1.95426         0.033953      0.037987     -0.008276
      9.71428      2.63364      6.46260         0.022519      0.043449     -0.017994
     -1.32062      3.01987     13.46147         0.003458     -0.015283     -0.008526
     -1.36785     11.30617      9.11870         0.015196     -0.026153      0.039026
     -1.10047      5.10800      9.03261        -0.007024      0.029164      0.002392
      3.16598      7.78009      9.12473         0.015707      0.017838     -0.049254
      5.63212      1.58379      4.52927         0.014084     -0.004399      0.124247
      4.86808      8.80000      0.15689        -0.000564      0.000839     -0.085743
      3.38376      0.36186      0.36572         0.001955      0.002282     -0.034837
     10.51239      4.33864      4.77928         0.006200      0.010122     -0.040373
      5.48926      6.50275      5.12891        -0.058559     -0.028958     -0.338408
     -3.25220      7.41755      8.68734         0.007215     -0.004822      0.032447
      1.85740      5.15746      8.91560        -0.014503      0.015115     -0.261444
      3.63330      3.70612      4.46970         0.000253      0.009119     -0.035037
     10.73074      0.09150     13.57072         0.009249     -0.016403     -0.045600
      8.78627      8.37462      0.27176        -0.011792      0.013719     -0.062026
      8.58194      0.78753      4.43119        -0.006956      0.018981     -0.093058
      2.08289     10.42888      8.98452        -0.017238     -0.020052     -0.014245
      1.72921      2.71250     13.49646         0.001493     -0.042886     -0.078149
      8.39332      6.20185      4.62506        -0.013967      0.006692     -0.045392
 -----------------------------------------------------------------------------------
    total drift:                               -0.530219     -0.412770      0.753229


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1003.94238692 eV

  energy  without entropy=    -1003.94238692  energy(sigma->0) =    -1003.94238692
 
 d Force =-0.1622777E-01[-0.431E-01, 0.107E-01]  d Energy =-0.1853457E-01 0.231E-02
 d Force = 0.9104923E+01[ 0.895E+01, 0.926E+01]  d Ewald  = 0.7454402E+01 0.165E+01


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


    POTLOK:  cpu time      2.2834: real time      2.2889


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


 stress matrix after NEB project (eV)
     -1.04029     -1.50794      0.11827
     -1.50617     -2.47553      1.72341
      0.12024      1.72367     -2.01793
  FORCES: max atom, RMS     1.000434    0.194576
  FORCE total and by dimension    2.031435    0.784612
  Stress total and by dimension    4.668463    2.475529
 Steepest descent step on ions:
 trial-energy change:    0.018535  1 .order    0.017073   -0.011452    0.045599
  (g-gl).g = 0.115E-01      g.g   = 0.115E-01  gl.gl    = 0.000E+00
 g(Force)  = 0.107E-01   g(Stress)= 0.780E-03 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.17823  (harmonic =   0.20074) maximal distance =0.00123233
 next E    = -1003.961934   (d E  =  -0.00101)


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


    WAVPRE:  cpu time      0.0189: real time      0.0192
    FEWALD:  cpu time      0.0033: real time      0.0033
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      44717.06 KBytes
  max/ min on nodes  :       1660.42        992.66

    ORTHCH:  cpu time      0.1662: real time      0.1666
    POTLOK:  cpu time      2.3294: real time      2.3349
    EDDIAG:  cpu time      0.5138: real time      0.5150
     LOOP+:  cpu time    353.1636: real time    354.0384


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




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


    TRIAL :  cpu time      3.0519: real time      3.0591
    CORREC:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0593: real time      3.0665

 eigenvalue-minimisations  :  3390
 total energy-change (2. order) :-0.2010544E-01  (-0.1994590E+00)
 number of electron     771.0000039 magnetization       1.0000001
 augmentation part      164.0804027 magnetization       0.0536693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.90015515
  Ewald energy   TEWEN  =     -6513.43320858
  -Hartree energ DENC   =    -63243.59578278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70285317
  PAW double counting   =     84632.32874957   -92066.10955704
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.03253557
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96248446 eV

  energy without entropy =    -1003.96248446  energy(sigma->0) =    -1003.96248446


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




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


    TRIAL :  cpu time      3.1537: real time      3.1612
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1550: real time      3.1628

 eigenvalue-minimisations  :  3570
 total energy-change (2. order) :-0.4905093E-02  (-0.4905090E-02)
 number of electron     771.0000039 magnetization       1.0000001
 augmentation part      164.0804027 magnetization       0.0536693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.90015515
  Ewald energy   TEWEN  =     -6513.43320858
  -Hartree energ DENC   =    -63243.59578278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70285317
  PAW double counting   =     84632.32874957   -92066.10955704
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.03744066
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96738955 eV

  energy without entropy =    -1003.96738955  energy(sigma->0) =    -1003.96738955


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




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


    TRIAL :  cpu time      3.5327: real time      3.5411
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.5337: real time      3.5424

 eigenvalue-minimisations  :  4010
 total energy-change (2. order) :-0.4097591E-03  (-0.4097582E-03)
 number of electron     771.0000039 magnetization       1.0000001
 augmentation part      164.0804027 magnetization       0.0536693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.90015515
  Ewald energy   TEWEN  =     -6513.43320858
  -Hartree energ DENC   =    -63243.59578278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70285317
  PAW double counting   =     84632.32874957   -92066.10955704
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.03785042
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96779931 eV

  energy without entropy =    -1003.96779931  energy(sigma->0) =    -1003.96779931


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




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


    TRIAL :  cpu time      3.3025: real time      3.3103
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3039: real time      3.3118

 eigenvalue-minimisations  :  3540
 total energy-change (2. order) :-0.3617600E-04  (-0.3617618E-04)
 number of electron     771.0000039 magnetization       1.0000001
 augmentation part      164.0804027 magnetization       0.0536693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.90015515
  Ewald energy   TEWEN  =     -6513.43320858
  -Hartree energ DENC   =    -63243.59578278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70285317
  PAW double counting   =     84632.32874957   -92066.10955704
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.03788659
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96783549 eV

  energy without entropy =    -1003.96783549  energy(sigma->0) =    -1003.96783549


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




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


    TRIAL :  cpu time      2.5140: real time      2.5199
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1680: real time      0.1684
    --------------------------------------------
      LOOP:  cpu time      2.6836: real time      2.6901

 eigenvalue-minimisations  :  2350
 total energy-change (2. order) :-0.6679416E-05  (-0.6680881E-05)
 number of electron     771.0000038 magnetization       1.0000001
 augmentation part      164.1059629 magnetization       0.0536485

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.90015515
  Ewald energy   TEWEN  =     -6513.43320858
  -Hartree energ DENC   =    -63243.59578278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70285317
  PAW double counting   =     84632.32874957   -92066.10955704
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.03789327
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96784217 eV

  energy without entropy =    -1003.96784217  energy(sigma->0) =    -1003.96784217


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




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


    POTLOK:  cpu time      0.5064: real time      0.5113
    SETDIJ:  cpu time      1.7887: real time      1.7930
    TRIAL :  cpu time      1.8430: real time      1.8476
    CORREC:  cpu time      3.1108: real time      3.1184
    CHARGE:  cpu time      0.1510: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time      7.4013: real time      7.4232

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1426847E-01  (-0.1684183E-02)
 number of electron     771.0000038 magnetization       1.0000001
 augmentation part      164.1159177 magnetization       0.0536481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.90015515
  Ewald energy   TEWEN  =     -6513.43320858
  -Hartree energ DENC   =    -63216.52258285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.19095393
  PAW double counting   =     84698.67455303   -92134.00716253
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21643.03312345
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95357370 eV

  energy without entropy =    -1003.95357370  energy(sigma->0) =    -1003.95357370


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




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


    POTLOK:  cpu time      0.4363: real time      0.4374
    SETDIJ:  cpu time      1.8689: real time      1.8734
    TRIAL :  cpu time      1.8294: real time      1.8339
    CORREC:  cpu time      3.2220: real time      3.2299
    CHARGE:  cpu time      0.1382: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.4957: real time      7.5143

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1703714E-02  (-0.4113411E-02)
 number of electron     771.0000038 magnetization       1.0000001
 augmentation part      164.1183449 magnetization       0.0536052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.90015515
  Ewald energy   TEWEN  =     -6513.43320858
  -Hartree energ DENC   =    -63218.93233400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.29685961
  PAW double counting   =     84699.74632197   -92136.00730773
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21639.80260543
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95527741 eV

  energy without entropy =    -1003.95527741  energy(sigma->0) =    -1003.95527741


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




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


    POTLOK:  cpu time      0.4419: real time      0.4429
    SETDIJ:  cpu time      1.8940: real time      1.8985
    TRIAL :  cpu time      1.8505: real time      1.8551
    CORREC:  cpu time      3.1909: real time      3.1987
    CHARGE:  cpu time      0.1543: real time      0.1547
    --------------------------------------------
      LOOP:  cpu time      7.5327: real time      7.5512

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3786311E-02  (-0.9391378E-03)
 number of electron     771.0000038 magnetization       1.0000001
 augmentation part      164.1283492 magnetization       0.0535964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.90015515
  Ewald energy   TEWEN  =     -6513.43320858
  -Hartree energ DENC   =    -63228.73467511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.91737826
  PAW double counting   =     84681.76723100   -92116.83946449
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21631.81332156
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.95906372 eV

  energy without entropy =    -1003.95906372  energy(sigma->0) =    -1003.95906372


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




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


    POTLOK:  cpu time      0.4490: real time      0.4501
    SETDIJ:  cpu time      1.8645: real time      1.8689
    TRIAL :  cpu time      1.9501: real time      1.9549
    CORREC:  cpu time      3.1973: real time      3.2051
    CHARGE:  cpu time      0.1536: real time      0.1539
    --------------------------------------------
      LOOP:  cpu time      7.6154: real time      7.6343

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9822433E-03  (-0.3769401E-03)
 number of electron     771.0000038 magnetization       1.0000001
 augmentation part      164.1405372 magnetization       0.0535993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.90015515
  Ewald energy   TEWEN  =     -6513.43320858
  -Hartree energ DENC   =    -63230.66675225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.05174908
  PAW double counting   =     84676.41600719   -92111.39218322
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21630.11265493
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96004597 eV

  energy without entropy =    -1003.96004597  energy(sigma->0) =    -1003.96004597


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




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


    POTLOK:  cpu time      0.4446: real time      0.4456
    SETDIJ:  cpu time      1.8739: real time      1.8784
    TRIAL :  cpu time      1.9010: real time      1.9057
    CORREC:  cpu time      3.2172: real time      3.2251
    CHARGE:  cpu time      0.1433: real time      0.1436
    --------------------------------------------
      LOOP:  cpu time      7.5810: real time      7.5998

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3815336E-03  (-0.4897828E-03)
 number of electron     771.0000038 magnetization       1.0000001
 augmentation part      164.1522189 magnetization       0.0535715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.90015515
  Ewald energy   TEWEN  =     -6513.43320858
  -Hartree energ DENC   =    -63231.36029477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.08573634
  PAW double counting   =     84675.60280297   -92111.03630078
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21628.99615944
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96042750 eV

  energy without entropy =    -1003.96042750  energy(sigma->0) =    -1003.96042750


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




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


    POTLOK:  cpu time      0.4391: real time      0.4402
    SETDIJ:  cpu time      1.8793: real time      1.8837
    TRIAL :  cpu time      1.8342: real time      1.8388
    CORREC:  cpu time      3.1789: real time      3.1867
    CHARGE:  cpu time      0.1388: real time      0.1391
    --------------------------------------------
      LOOP:  cpu time      7.4712: real time      7.4897

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4678836E-03  (-0.1868789E-03)
 number of electron     771.0000038 magnetization       1.0000001
 augmentation part      164.1487214 magnetization       0.0535796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.90015515
  Ewald energy   TEWEN  =     -6513.43320858
  -Hartree energ DENC   =    -63230.97365619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.05976517
  PAW double counting   =     84675.07129389   -92110.74968451
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21629.11240192
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96089538 eV

  energy without entropy =    -1003.96089538  energy(sigma->0) =    -1003.96089538


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




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


    POTLOK:  cpu time      0.4466: real time      0.4477
    SETDIJ:  cpu time      1.8899: real time      1.8944
    TRIAL :  cpu time      1.8850: real time      1.8897
    CORREC:  cpu time      3.2156: real time      3.2235
    CHARGE:  cpu time      0.1451: real time      0.1454
    --------------------------------------------
      LOOP:  cpu time      7.5834: real time      7.6019

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1254847E-03  (-0.1565221E-03)
 number of electron     771.0000038 magnetization       1.0000001
 augmentation part      164.1386643 magnetization       0.0535882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.90015515
  Ewald energy   TEWEN  =     -6513.43320858
  -Hartree energ DENC   =    -63230.67350355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.03775840
  PAW double counting   =     84675.64040870   -92111.16493506
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21629.54453753
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96102087 eV

  energy without entropy =    -1003.96102087  energy(sigma->0) =    -1003.96102087


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




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


    POTLOK:  cpu time      0.4680: real time      0.4691
    SETDIJ:  cpu time      1.8880: real time      1.8925
    TRIAL :  cpu time      1.9276: real time      1.9325
    CORREC:  cpu time      3.2037: real time      3.2116
    CHARGE:  cpu time      0.1412: real time      0.1415
    --------------------------------------------
      LOOP:  cpu time      7.6293: real time      7.6484

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8992650E-04  (-0.9583460E-04)
 number of electron     771.0000038 magnetization       1.0000001
 augmentation part      164.1326696 magnetization       0.0536004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.90015515
  Ewald energy   TEWEN  =     -6513.43320858
  -Hartree energ DENC   =    -63230.50707085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.01945220
  PAW double counting   =     84676.86453315   -92112.12188436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21629.95992911
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96111080 eV

  energy without entropy =    -1003.96111080  energy(sigma->0) =    -1003.96111080


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




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


    POTLOK:  cpu time      0.5054: real time      0.5066
    SETDIJ:  cpu time      1.8821: real time      1.8865
    TRIAL :  cpu time      1.9238: real time      1.9287
    CORREC:  cpu time      3.1700: real time      3.1777
    CHARGE:  cpu time      0.1409: real time      0.1413
    --------------------------------------------
      LOOP:  cpu time      7.6229: real time      7.6420

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8614622E-04  (-0.9371117E-04)
 number of electron     771.0000038 magnetization       1.0000001
 augmentation part      164.1244775 magnetization       0.0535980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.90015515
  Ewald energy   TEWEN  =     -6513.43320858
  -Hartree energ DENC   =    -63230.31510489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.01001821
  PAW double counting   =     84677.04119328   -92112.11411231
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21630.32697942
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96119694 eV

  energy without entropy =    -1003.96119694  energy(sigma->0) =    -1003.96119694


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




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


    POTLOK:  cpu time      0.4436: real time      0.4447
    SETDIJ:  cpu time      1.9064: real time      1.9111
    TRIAL :  cpu time      1.8871: real time      1.8919
    CORREC:  cpu time      3.2652: real time      3.2732
    CHARGE:  cpu time      0.1763: real time      0.1767
    --------------------------------------------
      LOOP:  cpu time      7.6798: real time      7.6988

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8887392E-04  (-0.1090207E-03)
 number of electron     771.0000038 magnetization       1.0000001
 augmentation part      164.1148915 magnetization       0.0536323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.90015515
  Ewald energy   TEWEN  =     -6513.43320858
  -Hartree energ DENC   =    -63230.24646061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.00198276
  PAW double counting   =     84677.72719177   -92112.67522576
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21630.51256215
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96128582 eV

  energy without entropy =    -1003.96128582  energy(sigma->0) =    -1003.96128582


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




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


    POTLOK:  cpu time      0.4922: real time      0.4934
    SETDIJ:  cpu time      1.9005: real time      1.9058
    TRIAL :  cpu time      1.8581: real time      1.8636
    CORREC:  cpu time      3.2318: real time      3.2397
    CHARGE:  cpu time      0.1785: real time      0.1789
    --------------------------------------------
      LOOP:  cpu time      7.6620: real time      7.6829

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1114680E-03  (-0.1588505E-03)
 number of electron     771.0000038 magnetization       1.0000001
 augmentation part      164.1055634 magnetization       0.0536815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.90015515
  Ewald energy   TEWEN  =     -6513.43320858
  -Hartree energ DENC   =    -63229.90406221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97915817
  PAW double counting   =     84678.33492915   -92113.11498129
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21631.00022929
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96139728 eV

  energy without entropy =    -1003.96139728  energy(sigma->0) =    -1003.96139728


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




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


    POTLOK:  cpu time      0.5220: real time      0.5232
    SETDIJ:  cpu time      1.8583: real time      1.8627
    TRIAL :  cpu time      1.8410: real time      1.8456
    CORREC:  cpu time      3.1769: real time      3.1847
    CHARGE:  cpu time      0.1702: real time      0.1706
    --------------------------------------------
      LOOP:  cpu time      7.5695: real time      7.5881

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1185689E-03  (-0.1063343E-03)
 number of electron     771.0000038 magnetization       1.0000001
 augmentation part      164.1073711 magnetization       0.0536604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.90015515
  Ewald energy   TEWEN  =     -6513.43320858
  -Hartree energ DENC   =    -63229.35132200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.94092972
  PAW double counting   =     84678.74647735   -92113.52492240
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21631.51646671
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96151585 eV

  energy without entropy =    -1003.96151585  energy(sigma->0) =    -1003.96151585


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




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


    POTLOK:  cpu time      0.4585: real time      0.4595
    SETDIJ:  cpu time      1.8664: real time      1.8708
    TRIAL :  cpu time      1.8427: real time      1.8473
    CORREC:  cpu time      3.1889: real time      3.1967
    CHARGE:  cpu time      0.1388: real time      0.1391
    --------------------------------------------
      LOOP:  cpu time      7.4965: real time      7.5148

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1115550E-03  (-0.8679484E-04)
 number of electron     771.0000038 magnetization       1.0000001
 augmentation part      164.1132538 magnetization       0.0536078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.90015515
  Ewald energy   TEWEN  =     -6513.43320858
  -Hartree energ DENC   =    -63229.40449152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.94531219
  PAW double counting   =     84678.38156343   -92113.18866214
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21631.43913755
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96162741 eV

  energy without entropy =    -1003.96162741  energy(sigma->0) =    -1003.96162741


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




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


    POTLOK:  cpu time      0.4389: real time      0.4399
    SETDIJ:  cpu time      1.8728: real time      1.8773
    TRIAL :  cpu time      1.8472: real time      1.8518
    CORREC:  cpu time      3.3112: real time      3.3193
    CHARGE:  cpu time      0.1422: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time      7.6131: real time      7.6322

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5849131E-04  (-0.6096739E-04)
 number of electron     771.0000038 magnetization       1.0000001
 augmentation part      164.1129476 magnetization       0.0536154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.90015515
  Ewald energy   TEWEN  =     -6513.43320858
  -Hartree energ DENC   =    -63229.59785650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.96200851
  PAW double counting   =     84676.88851990   -92111.74397948
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21631.21416651
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96168590 eV

  energy without entropy =    -1003.96168590  energy(sigma->0) =    -1003.96168590


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




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


    POTLOK:  cpu time      0.4462: real time      0.4473
    SETDIJ:  cpu time      1.8894: real time      1.8938
    TRIAL :  cpu time      1.8577: real time      1.8624
    CORREC:  cpu time      3.2298: real time      3.2377
    CHARGE:  cpu time      0.1737: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time      7.5984: real time      7.6173

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5924748E-04  (-0.1285381E-04)
 number of electron     771.0000038 magnetization       1.0000001
 augmentation part      164.1125340 magnetization       0.0536177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.90015515
  Ewald energy   TEWEN  =     -6513.43320858
  -Hartree energ DENC   =    -63229.67758253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.96608907
  PAW double counting   =     84676.79630343   -92111.63224807
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21631.15809522
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96174515 eV

  energy without entropy =    -1003.96174515  energy(sigma->0) =    -1003.96174515


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




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


    POTLOK:  cpu time      0.5120: real time      0.5132
    SETDIJ:  cpu time      1.8747: real time      1.8792
    TRIAL :  cpu time      1.8357: real time      1.8403
    CORREC:  cpu time      3.2130: real time      3.2209
    CHARGE:  cpu time      0.1660: real time      0.1664
    --------------------------------------------
      LOOP:  cpu time      7.6027: real time      7.6216

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1151825E-04  (-0.7313748E-05)
 number of electron     771.0000038 magnetization       1.0000001
 augmentation part      164.1120273 magnetization       0.0536144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.90015515
  Ewald energy   TEWEN  =     -6513.43320858
  -Hartree energ DENC   =    -63229.77582927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97176715
  PAW double counting   =     84676.62297235   -92111.42883704
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21631.09561803
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96175666 eV

  energy without entropy =    -1003.96175666  energy(sigma->0) =    -1003.96175666


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




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


    POTLOK:  cpu time      0.4767: real time      0.4779
    SETDIJ:  cpu time      1.8682: real time      1.8729
    TRIAL :  cpu time      1.8398: real time      1.8449
    CORREC:  cpu time      3.2616: real time      3.2696
    EDDIAG:  cpu time      0.5053: real time      0.5065
    CHARGE:  cpu time      0.1702: real time      0.1706
    --------------------------------------------
      LOOP:  cpu time      8.1226: real time      8.1436

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6349626E-05  (-0.8301133E-05)
 number of electron     771.0000038 magnetization       1.0000001
 augmentation part      164.1117310 magnetization       0.0536064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.90015515
  Ewald energy   TEWEN  =     -6513.43320858
  -Hartree energ DENC   =    -63229.89255714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97906941
  PAW double counting   =     84676.36528961   -92111.13167242
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21631.02568066
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96176301 eV

  energy without entropy =    -1003.96176301  energy(sigma->0) =    -1003.96176301


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


  average scaling for gradient   0.4101


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -87.9968       2 -54.1017       3 -52.6715       4 -54.6308       5 -54.8572
       6 -50.7634       7 -51.8463       8 -52.1248       9 -50.1844      10-103.8566
      11-104.6009      12-103.9094      13-105.3566      14-106.0818      15-104.6346
      16-105.3695      17-106.2554      18-105.6613      19-105.0533      20-105.3082
      21-105.2975      22-104.1744      23-105.4347      24 -85.2467      25 -85.7048
      26 -85.1074      27 -84.4025      28 -85.3508      29 -85.3485      30 -84.7512
      31 -84.0600      32 -86.4952      33 -85.2677      34 -85.1249      35 -83.9925
      36 -85.9629      37 -86.0793      38-126.2681      39-122.9192      40-125.5818
      41-124.9213      42-127.1229      43-125.8799      44-125.5091      45-123.2042
      46-122.4262      47-123.5833      48-125.0904      49-125.3617      50-125.3374
      51-125.2803      52-124.9462      53-126.2595      54-124.5686      55-124.3945
      56-123.9480      57-122.6791      58-126.2595      59-125.1136      60-126.3298
      61-125.5444      62-125.1146      63-123.5898      64-124.5065      65-124.7226
      66-125.4128      67-125.2825      68-125.6647      69-124.0854      70-125.3469
      71-127.3315      72-122.4670      73-126.1648      74-124.0839      75-123.1130
      76-124.9184      77-126.1940      78-126.4197      79-127.5406      80-122.5057
      81-125.9380      82-124.7714      83-124.2241      84-125.2214      85-123.7794
      86-124.7725      87-125.5846      88-125.2945      89-126.7748      90-124.2316
      91-125.1578      92-125.5105      93-123.0406      94-125.5469      95-126.6611
      96-125.7282      97-123.4727      98-124.2169      99-124.7498     100-125.3240
     101-124.4492     102-126.3484     103-126.7595     104-127.1933     105-122.1796
     106-123.8735     107-125.3682     108-125.3630     109-124.5494
 
 
 
 E-fermi :  -0.6679     XC(G=0):  -6.8010     alpha+bet : -6.2597

 Fermi energy:        -0.6679253023

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8079      1.00000
      2    -140.5851      1.00000
      3    -140.0516      1.00000
      4    -138.6037      1.00000
      5    -138.0581      1.00000
      6    -137.7824      1.00000
      7    -136.6976      1.00000
      8    -136.1137      1.00000
      9    -115.3363      1.00000
     10    -107.0814      1.00000
     11    -106.9050      1.00000
     12    -106.4879      1.00000
     13    -106.2589      1.00000
     14    -106.1911      1.00000
     15    -106.1800      1.00000
     16    -106.1325      1.00000
     17    -106.1179      1.00000
     18    -105.8746      1.00000
     19    -105.4597      1.00000
     20    -105.4247      1.00000
     21    -104.9975      1.00000
     22    -104.7342      1.00000
     23    -104.6792      1.00000
     24     -95.0689      1.00000
     25     -95.0377      1.00000
     26     -95.0202      1.00000
     27     -94.8291      1.00000
     28     -94.7990      1.00000
     29     -94.7862      1.00000
     30     -94.2899      1.00000
     31     -94.2683      1.00000
     32     -94.2466      1.00000
     33     -92.8783      1.00000
     34     -92.8205      1.00000
     35     -92.7567      1.00000
     36     -92.3470      1.00000
     37     -92.2426      1.00000
     38     -92.2306      1.00000
     39     -92.0756      1.00000
     40     -91.9619      1.00000
     41     -91.9585      1.00000
     42     -90.9220      1.00000
     43     -90.9117      1.00000
     44     -90.9039      1.00000
     45     -90.3386      1.00000
     46     -90.3290      1.00000
     47     -90.3211      1.00000
     48     -71.3593      1.00000
     49     -71.2113      1.00000
     50     -71.1609      1.00000
     51     -66.8396      1.00000
     52     -66.8029      1.00000
     53     -66.7853      1.00000
     54     -66.6684      1.00000
     55     -66.6252      1.00000
     56     -66.6068      1.00000
     57     -66.2459      1.00000
     58     -66.2167      1.00000
     59     -66.1831      1.00000
     60     -66.0179      1.00000
     61     -65.9756      1.00000
     62     -65.9744      1.00000
     63     -65.9659      1.00000
     64     -65.9334      1.00000
     65     -65.9207      1.00000
     66     -65.9147      1.00000
     67     -65.8944      1.00000
     68     -65.8809      1.00000
     69     -65.8782      1.00000
     70     -65.8714      1.00000
     71     -65.8675      1.00000
     72     -65.8602      1.00000
     73     -65.8216      1.00000
     74     -65.7855      1.00000
     75     -65.6421      1.00000
     76     -65.6186      1.00000
     77     -65.5476      1.00000
     78     -65.2072      1.00000
     79     -65.2065      1.00000
     80     -65.1829      1.00000
     81     -65.1728      1.00000
     82     -65.1595      1.00000
     83     -65.0892      1.00000
     84     -64.7707      1.00000
     85     -64.7316      1.00000
     86     -64.6748      1.00000
     87     -64.4975      1.00000
     88     -64.4658      1.00000
     89     -64.4506      1.00000
     90     -64.4214      1.00000
     91     -64.4148      1.00000
     92     -64.3552      1.00000
     93     -25.8463      1.00000
     94     -25.8184      1.00000
     95     -25.3508      1.00000
     96     -24.9813      1.00000
     97     -24.8898      1.00000
     98     -24.7315      1.00000
     99     -24.7141      1.00000
    100     -24.6620      1.00000
    101     -24.5562      1.00000
    102     -24.4833      1.00000
    103     -23.9645      1.00000
    104     -23.9592      1.00000
    105     -23.7564      1.00000
    106     -23.6127      1.00000
    107     -23.5163      1.00000
    108     -23.4396      1.00000
    109     -23.4182      1.00000
    110     -23.3056      1.00000
    111     -23.1135      1.00000
    112     -23.0142      1.00000
    113     -22.9736      1.00000
    114     -22.9405      1.00000
    115     -22.9151      1.00000
    116     -22.8512      1.00000
    117     -22.7128      1.00000
    118     -22.7005      1.00000
    119     -22.5323      1.00000
    120     -22.4874      1.00000
    121     -22.4739      1.00000
    122     -22.4159      1.00000
    123     -22.3405      1.00000
    124     -22.2101      1.00000
    125     -22.1937      1.00000
    126     -22.1029      1.00000
    127     -22.0458      1.00000
    128     -22.0067      1.00000
    129     -21.9995      1.00000
    130     -21.9675      1.00000
    131     -21.9147      1.00000
    132     -21.8599      1.00000
    133     -21.8505      1.00000
    134     -21.8316      1.00000
    135     -21.6768      1.00000
    136     -21.6641      1.00000
    137     -21.6611      1.00000
    138     -21.5643      1.00000
    139     -21.4385      1.00000
    140     -21.4048      1.00000
    141     -21.3142      1.00000
    142     -21.1259      1.00000
    143     -21.0986      1.00000
    144     -21.0515      1.00000
    145     -20.9980      1.00000
    146     -20.9502      1.00000
    147     -20.8779      1.00000
    148     -20.8601      1.00000
    149     -20.7883      1.00000
    150     -20.7282      1.00000
    151     -20.4637      1.00000
    152     -20.3028      1.00000
    153     -20.2674      1.00000
    154     -20.0509      1.00000
    155     -19.7956      1.00000
    156     -19.7942      1.00000
    157     -19.6781      1.00000
    158     -19.4203      1.00000
    159     -19.2367      1.00000
    160     -19.0417      1.00000
    161     -18.9177      1.00000
    162     -18.6293      1.00000
    163     -18.5500      1.00000
    164     -18.3727      1.00000
    165     -14.4213      1.00000
    166     -14.3373      1.00000
    167     -13.4787      1.00000
    168     -13.1775      1.00000
    169     -12.7302      1.00000
    170     -12.4082      1.00000
    171     -12.3018      1.00000
    172     -12.1923      1.00000
    173     -11.9488      1.00000
    174     -11.7664      1.00000
    175     -11.5404      1.00000
    176     -11.4392      1.00000
    177     -11.3558      1.00000
    178     -11.1070      1.00000
    179     -11.0694      1.00000
    180     -10.9811      1.00000
    181     -10.7326      1.00000
    182     -10.4909      1.00000
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    188     -10.0386      1.00000
    189      -9.8549      1.00000
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    387       3.0916      0.00000
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    389       4.0454      0.00000
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    392       4.5191      0.00000
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    415       6.4144      0.00000
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    519       9.8305      0.00000
    520       9.8493      0.00000
 Fermi energy:        -0.6679253023

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7134      1.00000
      2    -140.5851      1.00000
      3    -140.0516      1.00000
      4    -138.6036      1.00000
      5    -138.0581      1.00000
      6    -137.7824      1.00000
      7    -136.6977      1.00000
      8    -136.1137      1.00000
      9    -115.3394      1.00000
     10    -107.0814      1.00000
     11    -106.9051      1.00000
     12    -106.4878      1.00000
     13    -106.2589      1.00000
     14    -106.1911      1.00000
     15    -106.1800      1.00000
     16    -106.1325      1.00000
     17    -106.1179      1.00000
     18    -105.8746      1.00000
     19    -105.4597      1.00000
     20    -105.4247      1.00000
     21    -104.9975      1.00000
     22    -104.7342      1.00000
     23    -104.6792      1.00000
     24     -94.9331      1.00000
     25     -94.9178      1.00000
     26     -94.8495      1.00000
     27     -94.8289      1.00000
     28     -94.7990      1.00000
     29     -94.7862      1.00000
     30     -94.2899      1.00000
     31     -94.2683      1.00000
     32     -94.2466      1.00000
     33     -92.8783      1.00000
     34     -92.8206      1.00000
     35     -92.7567      1.00000
     36     -92.3470      1.00000
     37     -92.2426      1.00000
     38     -92.2306      1.00000
     39     -92.0756      1.00000
     40     -91.9619      1.00000
     41     -91.9585      1.00000
     42     -90.9220      1.00000
     43     -90.9117      1.00000
     44     -90.9039      1.00000
     45     -90.3386      1.00000
     46     -90.3290      1.00000
     47     -90.3211      1.00000
     48     -71.3642      1.00000
     49     -71.2132      1.00000
     50     -71.1624      1.00000
     51     -66.8396      1.00000
     52     -66.8029      1.00000
     53     -66.7852      1.00000
     54     -66.6684      1.00000
     55     -66.6252      1.00000
     56     -66.6068      1.00000
     57     -66.2457      1.00000
     58     -66.2166      1.00000
     59     -66.1830      1.00000
     60     -66.0179      1.00000
     61     -65.9756      1.00000
     62     -65.9744      1.00000
     63     -65.9659      1.00000
     64     -65.9334      1.00000
     65     -65.9207      1.00000
     66     -65.9147      1.00000
     67     -65.8943      1.00000
     68     -65.8808      1.00000
     69     -65.8782      1.00000
     70     -65.8714      1.00000
     71     -65.8675      1.00000
     72     -65.8602      1.00000
     73     -65.8216      1.00000
     74     -65.7855      1.00000
     75     -65.6421      1.00000
     76     -65.6186      1.00000
     77     -65.5477      1.00000
     78     -65.2072      1.00000
     79     -65.2065      1.00000
     80     -65.1829      1.00000
     81     -65.1728      1.00000
     82     -65.1595      1.00000
     83     -65.0892      1.00000
     84     -64.7707      1.00000
     85     -64.7316      1.00000
     86     -64.6748      1.00000
     87     -64.4975      1.00000
     88     -64.4658      1.00000
     89     -64.4506      1.00000
     90     -64.4214      1.00000
     91     -64.4148      1.00000
     92     -64.3552      1.00000
     93     -25.8462      1.00000
     94     -25.7831      1.00000
     95     -25.2978      1.00000
     96     -24.9770      1.00000
     97     -24.8897      1.00000
     98     -24.7141      1.00000
     99     -24.6757      1.00000
    100     -24.6616      1.00000
    101     -24.5553      1.00000
    102     -24.4831      1.00000
    103     -23.9642      1.00000
    104     -23.9115      1.00000
    105     -23.7562      1.00000
    106     -23.6122      1.00000
    107     -23.4902      1.00000
    108     -23.4350      1.00000
    109     -23.4173      1.00000
    110     -23.2549      1.00000
    111     -23.1135      1.00000
    112     -23.0133      1.00000
    113     -22.9725      1.00000
    114     -22.9391      1.00000
    115     -22.9150      1.00000
    116     -22.7639      1.00000
    117     -22.7125      1.00000
    118     -22.7003      1.00000
    119     -22.5315      1.00000
    120     -22.4837      1.00000
    121     -22.4728      1.00000
    122     -22.4140      1.00000
    123     -22.3404      1.00000
    124     -22.2099      1.00000
    125     -22.1936      1.00000
    126     -22.1028      1.00000
    127     -22.0390      1.00000
    128     -22.0061      1.00000
    129     -21.9993      1.00000
    130     -21.9672      1.00000
    131     -21.9150      1.00000
    132     -21.8599      1.00000
    133     -21.8504      1.00000
    134     -21.8299      1.00000
    135     -21.6768      1.00000
    136     -21.6637      1.00000
    137     -21.6605      1.00000
    138     -21.5642      1.00000
    139     -21.4385      1.00000
    140     -21.4048      1.00000
    141     -21.3142      1.00000
    142     -21.1259      1.00000
    143     -21.0971      1.00000
    144     -21.0513      1.00000
    145     -20.9976      1.00000
    146     -20.9501      1.00000
    147     -20.8775      1.00000
    148     -20.8598      1.00000
    149     -20.7883      1.00000
    150     -20.7280      1.00000
    151     -20.4636      1.00000
    152     -20.3028      1.00000
    153     -20.2673      1.00000
    154     -20.0506      1.00000
    155     -19.7956      1.00000
    156     -19.7941      1.00000
    157     -19.6780      1.00000
    158     -19.4203      1.00000
    159     -19.2367      1.00000
    160     -19.0416      1.00000
    161     -18.9177      1.00000
    162     -18.6293      1.00000
    163     -18.5500      1.00000
    164     -18.3727      1.00000
    165     -14.4170      1.00000
    166     -14.2557      1.00000
    167     -13.4307      1.00000
    168     -13.1775      1.00000
    169     -12.6789      1.00000
    170     -12.3837      1.00000
    171     -12.2704      1.00000
    172     -12.1899      1.00000
    173     -11.9475      1.00000
    174     -11.7640      1.00000
    175     -11.5372      1.00000
    176     -11.4105      1.00000
    177     -11.3527      1.00000
    178     -11.0954      1.00000
    179     -11.0666      1.00000
    180     -10.9784      1.00000
    181     -10.7124      1.00000
    182     -10.4780      1.00000
    183     -10.4158      1.00000
    184     -10.3702      1.00000
    185     -10.3450      1.00000
    186     -10.1770      1.00000
    187     -10.0951      1.00000
    188     -10.0127      1.00000
    189      -9.8508      1.00000
    190      -9.7522      1.00000
    191      -9.6791      1.00000
    192      -9.6344      1.00000
    193      -9.5976      1.00000
    194      -9.5333      1.00000
    195      -9.4295      1.00000
    196      -9.3590      1.00000
    197      -9.2972      1.00000
    198      -9.2472      1.00000
    199      -9.1138      1.00000
    200      -9.0445      1.00000
    201      -8.9677      1.00000
    202      -8.8735      1.00000
    203      -8.8424      1.00000
    204      -8.7727      1.00000
    205      -8.7044      1.00000
    206      -8.6433      1.00000
    207      -8.5952      1.00000
    208      -8.5760      1.00000
    209      -8.4317      1.00000
    210      -8.3774      1.00000
    211      -8.3044      1.00000
    212      -8.2474      1.00000
    213      -8.2234      1.00000
    214      -8.2042      1.00000
    215      -8.1195      1.00000
    216      -8.0053      1.00000
    217      -7.9494      1.00000
    218      -7.9402      1.00000
    219      -7.8940      1.00000
    220      -7.8252      1.00000
    221      -7.8050      1.00000
    222      -7.7016      1.00000
    223      -7.6589      1.00000
    224      -7.5625      1.00000
    225      -7.4964      1.00000
    226      -7.4552      1.00000
    227      -7.4050      1.00000
    228      -7.3486      1.00000
    229      -7.2789      1.00000
    230      -7.1955      1.00000
    231      -7.1710      1.00000
    232      -7.1353      1.00000
    233      -7.0509      1.00000
    234      -7.0393      1.00000
    235      -6.9778      1.00000
    236      -6.9531      1.00000
    237      -6.8890      1.00000
    238      -6.8238      1.00000
    239      -6.7790      1.00000
    240      -6.6752      1.00000
    241      -6.6395      1.00000
    242      -6.5721      1.00000
    243      -6.5135      1.00000
    244      -6.4694      1.00000
    245      -6.4078      1.00000
    246      -6.3831      1.00000
    247      -6.3550      1.00000
    248      -6.3263      1.00000
    249      -6.2902      1.00000
    250      -6.2618      1.00000
    251      -6.2063      1.00000
    252      -6.1580      1.00000
    253      -6.1326      1.00000
    254      -6.1018      1.00000
    255      -6.0643      1.00000
    256      -6.0332      1.00000
    257      -6.0234      1.00000
    258      -5.9989      1.00000
    259      -5.9673      1.00000
    260      -5.9289      1.00000
    261      -5.8355      1.00000
    262      -5.8147      1.00000
    263      -5.7952      1.00000
    264      -5.7768      1.00000
    265      -5.7104      1.00000
    266      -5.6612      1.00000
    267      -5.6271      1.00000
    268      -5.6062      1.00000
    269      -5.5888      1.00000
    270      -5.5635      1.00000
    271      -5.5477      1.00000
    272      -5.5170      1.00000
    273      -5.4685      1.00000
    274      -5.4619      1.00000
    275      -5.4295      1.00000
    276      -5.4121      1.00000
    277      -5.3983      1.00000
    278      -5.3700      1.00000
    279      -5.3487      1.00000
    280      -5.3227      1.00000
    281      -5.2957      1.00000
    282      -5.2869      1.00000
    283      -5.2361      1.00000
    284      -5.2305      1.00000
    285      -5.1900      1.00000
    286      -5.1655      1.00000
    287      -5.1408      1.00000
    288      -5.1019      1.00000
    289      -5.0687      1.00000
    290      -5.0400      1.00000
    291      -5.0082      1.00000
    292      -4.9757      1.00000
    293      -4.9381      1.00000
    294      -4.8927      1.00000
    295      -4.8764      1.00000
    296      -4.8648      1.00000
    297      -4.8509      1.00000
    298      -4.8272      1.00000
    299      -4.7986      1.00000
    300      -4.7751      1.00000
    301      -4.7558      1.00000
    302      -4.7381      1.00000
    303      -4.7035      1.00000
    304      -4.6837      1.00000
    305      -4.6366      1.00000
    306      -4.5924      1.00000
    307      -4.5380      1.00000
    308      -4.5287      1.00000
    309      -4.4997      1.00000
    310      -4.4435      1.00000
    311      -4.4089      1.00000
    312      -4.3421      1.00000
    313      -4.3285      1.00000
    314      -4.2955      1.00000
    315      -4.2614      1.00000
    316      -4.2489      1.00000
    317      -4.2108      1.00000
    318      -4.1745      1.00000
    319      -4.1591      1.00000
    320      -4.1531      1.00000
    321      -4.1247      1.00000
    322      -4.0869      1.00000
    323      -4.0713      1.00000
    324      -4.0650      1.00000
    325      -4.0407      1.00000
    326      -4.0180      1.00000
    327      -4.0017      1.00000
    328      -3.9558      1.00000
    329      -3.9368      1.00000
    330      -3.9014      1.00000
    331      -3.8975      1.00000
    332      -3.8115      1.00000
    333      -3.7820      1.00000
    334      -3.7566      1.00000
    335      -3.7260      1.00000
    336      -3.6969      1.00000
    337      -3.6775      1.00000
    338      -3.6454      1.00000
    339      -3.6204      1.00000
    340      -3.5937      1.00000
    341      -3.5696      1.00000
    342      -3.5444      1.00000
    343      -3.5028      1.00000
    344      -3.4553      1.00000
    345      -3.4411      1.00000
    346      -3.3839      1.00000
    347      -3.3658      1.00000
    348      -3.3135      1.00000
    349      -3.3099      1.00000
    350      -3.2482      1.00000
    351      -3.2167      1.00000
    352      -3.0923      1.00000
    353      -3.0484      1.00000
    354      -3.0220      1.00000
    355      -2.9963      1.00000
    356      -2.9496      1.00000
    357      -2.9196      1.00000
    358      -2.9066      1.00000
    359      -2.8623      1.00000
    360      -2.8273      1.00000
    361      -2.8155      1.00000
    362      -2.7823      1.00000
    363      -2.7640      1.00000
    364      -2.7137      1.00000
    365      -2.6733      1.00000
    366      -2.6173      1.00000
    367      -2.5804      1.00000
    368      -2.5459      1.00000
    369      -2.4411      1.00000
    370      -2.4079      1.00000
    371      -2.3118      1.00000
    372      -2.1986      1.00000
    373      -2.1289      1.00000
    374      -1.9836      1.00000
    375      -1.7714      1.00000
    376      -1.7539      1.00000
    377      -1.7309      1.00000
    378      -1.7192      1.00000
    379      -1.6886      1.00000
    380      -1.5414      1.00000
    381      -1.3704      1.00000
    382      -1.3237      1.00000
    383      -1.1986      1.00000
    384      -1.1764      1.00000
    385      -1.0241      1.00000
    386       0.4525      0.00000
    387       3.2140      0.00000
    388       3.7290      0.00000
    389       4.2588      0.00000
    390       4.3968      0.00000
    391       4.6751      0.00000
    392       4.7784      0.00000
    393       4.8632      0.00000
    394       4.9313      0.00000
    395       4.9925      0.00000
    396       5.1787      0.00000
    397       5.3515      0.00000
    398       5.4078      0.00000
    399       5.4391      0.00000
    400       5.4912      0.00000
    401       5.5541      0.00000
    402       5.6148      0.00000
    403       5.7167      0.00000
    404       5.7807      0.00000
    405       5.8516      0.00000
    406       5.9181      0.00000
    407       6.0212      0.00000
    408       6.0370      0.00000
    409       6.0742      0.00000
    410       6.1413      0.00000
    411       6.2036      0.00000
    412       6.2115      0.00000
    413       6.2703      0.00000
    414       6.3125      0.00000
    415       6.4232      0.00000
    416       6.4599      0.00000
    417       6.5081      0.00000
    418       6.5675      0.00000
    419       6.5975      0.00000
    420       6.6786      0.00000
    421       6.6925      0.00000
    422       6.7210      0.00000
    423       6.7666      0.00000
    424       6.7883      0.00000
    425       6.8042      0.00000
    426       6.8272      0.00000
    427       6.8759      0.00000
    428       6.9537      0.00000
    429       6.9892      0.00000
    430       7.0443      0.00000
    431       7.0674      0.00000
    432       7.1180      0.00000
    433       7.1385      0.00000
    434       7.1893      0.00000
    435       7.2049      0.00000
    436       7.2126      0.00000
    437       7.2855      0.00000
    438       7.3120      0.00000
    439       7.3357      0.00000
    440       7.3650      0.00000
    441       7.4017      0.00000
    442       7.4618      0.00000
    443       7.4792      0.00000
    444       7.5221      0.00000
    445       7.5850      0.00000
    446       7.6112      0.00000
    447       7.6203      0.00000
    448       7.6399      0.00000
    449       7.6600      0.00000
    450       7.6994      0.00000
    451       7.7307      0.00000
    452       7.7485      0.00000
    453       7.7810      0.00000
    454       7.8143      0.00000
    455       7.8566      0.00000
    456       7.8765      0.00000
    457       7.8874      0.00000
    458       7.9108      0.00000
    459       7.9178      0.00000
    460       7.9425      0.00000
    461       7.9768      0.00000
    462       8.0100      0.00000
    463       8.0466      0.00000
    464       8.0709      0.00000
    465       8.1030      0.00000
    466       8.1442      0.00000
    467       8.1609      0.00000
    468       8.1935      0.00000
    469       8.2217      0.00000
    470       8.2571      0.00000
    471       8.2656      0.00000
    472       8.3180      0.00000
    473       8.3471      0.00000
    474       8.3714      0.00000
    475       8.4067      0.00000
    476       8.4292      0.00000
    477       8.4461      0.00000
    478       8.4845      0.00000
    479       8.5031      0.00000
    480       8.5280      0.00000
    481       8.5455      0.00000
    482       8.5749      0.00000
    483       8.5919      0.00000
    484       8.6381      0.00000
    485       8.6617      0.00000
    486       8.6881      0.00000
    487       8.7883      0.00000
    488       8.7937      0.00000
    489       8.8175      0.00000
    490       8.8688      0.00000
    491       8.8814      0.00000
    492       8.9408      0.00000
    493       8.9556      0.00000
    494       8.9834      0.00000
    495       9.0211      0.00000
    496       9.0454      0.00000
    497       9.0825      0.00000
    498       9.1163      0.00000
    499       9.1226      0.00000
    500       9.1631      0.00000
    501       9.1848      0.00000
    502       9.2441      0.00000
    503       9.2900      0.00000
    504       9.3538      0.00000
    505       9.3589      0.00000
    506       9.3729      0.00000
    507       9.4154      0.00000
    508       9.4691      0.00000
    509       9.4993      0.00000
    510       9.5349      0.00000
    511       9.5485      0.00000
    512       9.5926      0.00000
    513       9.6580      0.00000
    514       9.6761      0.00000
    515       9.7036      0.00000
    516       9.7369      0.00000
    517       9.7795      0.00000
    518       9.7817      0.00000
    519       9.8447      0.00000
    520       9.8891      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
-79.917  16.318 -16.476   0.154  -0.013  -0.069   0.135  -0.012
 16.318   3.734  -6.554  -0.022   0.002   0.008  -0.020   0.003
-16.476  -6.554  15.571   0.029  -0.009  -0.025   0.012  -0.002
  0.154  -0.022   0.029 -74.145  -0.004  -0.008 -64.619   0.002
 -0.013   0.002  -0.009  -0.004 -74.175   0.011   0.002 -64.664
 -0.069   0.008  -0.025  -0.008   0.011 -74.129  -0.003   0.011
  0.135  -0.020   0.012 -64.619   0.002  -0.003 -56.371   0.005
 -0.012   0.003  -0.002   0.002 -64.664   0.011   0.005 -56.425
 -0.061   0.008  -0.012  -0.003   0.011 -64.625   0.001   0.011
  0.085  -0.015  -0.002   7.919  -0.049  -0.042   4.424  -0.054
 -0.013   0.002   0.020  -0.049   8.088  -0.008  -0.054   4.615
 -0.035   0.014   0.014  -0.042  -0.008   8.105  -0.047  -0.011
 -0.004   0.021  -0.012  -0.056  -0.004   0.119  -0.050  -0.004
  0.001   0.024  -0.015  -0.013   0.120  -0.004  -0.011   0.105
 -0.029  -0.023   0.015  -0.073  -0.008   0.028  -0.064  -0.006
  0.013   0.005  -0.000  -0.004  -0.045  -0.007  -0.004  -0.039
 -0.002  -0.045   0.034  -0.127   0.003  -0.038  -0.112   0.003
  0.047  -0.008  -0.079   0.031  -0.002  -0.091   0.030  -0.001
  0.051  -0.010  -0.095   0.005  -0.090  -0.002   0.006  -0.081
 -0.032   0.008   0.104   0.051   0.010  -0.019   0.046   0.010
  0.004  -0.001  -0.031  -0.002   0.033   0.007  -0.001   0.031
 -0.093   0.020   0.169   0.088   0.001   0.035   0.079   0.000
 -0.079  -0.032   0.031  -0.013   0.006   0.052  -0.007   0.007
 -0.090  -0.038   0.038  -0.003   0.050   0.006  -0.001   0.040
  0.082   0.042  -0.046  -0.023  -0.015   0.012  -0.019  -0.014
 -0.018  -0.013   0.012   0.006  -0.026  -0.011   0.007  -0.021
  0.168   0.067  -0.073  -0.039  -0.004  -0.034  -0.031  -0.005
 -0.004   0.001   0.013  -0.037  -0.003   0.009  -0.026  -0.002
 -0.005  -0.001   0.013   0.008   0.010   0.012   0.006   0.007
 -0.002   0.001   0.007  -0.032   0.011  -0.005  -0.023   0.007
  0.003   0.001  -0.006  -0.016  -0.021  -0.005  -0.011  -0.015
  0.001   0.000  -0.003  -0.005   0.004  -0.009  -0.003   0.003
  0.003   0.001  -0.006  -0.020  -0.022   0.002  -0.014  -0.015
  0.008   0.001  -0.019  -0.019  -0.003  -0.027  -0.013  -0.002
  0.007   0.002  -0.008   0.052   0.008  -0.001   0.059   0.007
  0.009   0.006  -0.000  -0.017  -0.007  -0.010  -0.017  -0.011
  0.004   0.001  -0.006   0.052  -0.004   0.006   0.056  -0.010
 -0.004  -0.004  -0.001   0.025   0.030   0.010   0.026   0.035
 -0.002  -0.002  -0.000   0.006  -0.008   0.017   0.007  -0.009
 -0.006  -0.005  -0.001   0.030   0.019  -0.002   0.032   0.027
 -0.014  -0.009   0.000   0.027   0.006   0.023   0.030   0.006
 pseudopotential strength for first ion, spin component:           2
-79.917  16.319 -16.477   0.153  -0.013  -0.068   0.135  -0.012
 16.319   3.734  -6.552  -0.022   0.002   0.008  -0.019   0.003
-16.477  -6.552  15.579   0.029  -0.009  -0.024   0.011  -0.002
  0.153  -0.022   0.029 -74.149  -0.004  -0.010 -64.623   0.002
 -0.013   0.002  -0.009  -0.004 -74.176   0.010   0.002 -64.666
 -0.068   0.008  -0.024  -0.010   0.010 -74.130  -0.004   0.010
  0.135  -0.019   0.011 -64.623   0.002  -0.004 -56.374   0.006
 -0.012   0.003  -0.002   0.002 -64.666   0.010   0.006 -56.426
 -0.060   0.007  -0.011  -0.004   0.010 -64.626   0.000   0.010
  0.084  -0.015  -0.004   7.918  -0.048  -0.044   4.423  -0.053
 -0.013   0.002   0.020  -0.048   8.087  -0.010  -0.053   4.614
 -0.034   0.014   0.014  -0.044  -0.010   8.102  -0.048  -0.013
 -0.005   0.022  -0.013  -0.055  -0.003   0.120  -0.049  -0.004
  0.001   0.024  -0.014  -0.013   0.120  -0.003  -0.012   0.104
 -0.028  -0.023   0.015  -0.073  -0.008   0.028  -0.064  -0.006
  0.012   0.006  -0.002  -0.003  -0.045  -0.007  -0.004  -0.038
 -0.001  -0.045   0.033  -0.126   0.003  -0.038  -0.111   0.003
  0.049  -0.009  -0.080   0.029  -0.003  -0.091   0.028  -0.002
  0.050  -0.009  -0.095   0.005  -0.090  -0.003   0.007  -0.081
 -0.033   0.008   0.104   0.051   0.010  -0.018   0.046   0.010
  0.006  -0.001  -0.032  -0.003   0.033   0.007  -0.002   0.030
 -0.093   0.019   0.168   0.086   0.001   0.035   0.078   0.000
 -0.081  -0.033   0.030  -0.011   0.007   0.052  -0.005   0.007
 -0.089  -0.038   0.038  -0.004   0.050   0.007  -0.001   0.040
  0.082   0.042  -0.045  -0.023  -0.015   0.012  -0.018  -0.014
 -0.020  -0.013   0.012   0.007  -0.025  -0.011   0.007  -0.020
  0.167   0.067  -0.071  -0.038  -0.004  -0.034  -0.030  -0.004
 -0.004   0.001   0.014  -0.036  -0.003   0.010  -0.025  -0.002
 -0.005  -0.001   0.014   0.009   0.010   0.012   0.007   0.007
 -0.002   0.001   0.007  -0.032   0.011  -0.005  -0.023   0.007
  0.003   0.001  -0.006  -0.016  -0.021  -0.005  -0.011  -0.015
  0.001   0.000  -0.003  -0.005   0.005  -0.009  -0.003   0.003
  0.003   0.001  -0.006  -0.019  -0.021   0.003  -0.013  -0.015
  0.008   0.001  -0.020  -0.019  -0.002  -0.027  -0.014  -0.002
  0.007   0.002  -0.008   0.048   0.006  -0.003   0.055   0.006
  0.009   0.007   0.000  -0.017  -0.007  -0.012  -0.017  -0.011
  0.005   0.001  -0.007   0.051  -0.004   0.006   0.055  -0.011
 -0.004  -0.004  -0.002   0.024   0.030   0.010   0.026   0.035
 -0.002  -0.002  -0.000   0.006  -0.007   0.017   0.007  -0.008
 -0.006  -0.005  -0.002   0.027   0.018  -0.003   0.030   0.026
 -0.013  -0.009  -0.000   0.025   0.006   0.025   0.029   0.005
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.002   0.004   0.002   0.000  -0.000  -0.003  -0.000   0.001   0.000   0.000   0.000  -0.001  -0.001   0.001  -0.000
  0.002   0.963   0.003  -0.327   0.099   0.139   0.350  -0.109  -0.152  -0.009   0.003   0.003  -0.177  -0.206   0.232  -0.064
  0.004   0.003   0.000  -0.001   0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.001   0.001  -0.001   0.000
  0.002  -0.327  -0.001   4.130   0.445   0.373  -2.302  -0.478  -0.401   0.055   0.010   0.009  -0.153  -0.077  -0.004  -0.075
  0.000   0.099   0.000   0.445   2.333   0.142  -0.478  -0.373  -0.153   0.011   0.011   0.003  -0.042   0.039   0.043   0.004
 -0.000   0.139   0.001   0.373   0.142   2.399  -0.400  -0.153  -0.447   0.009   0.003   0.012   0.057  -0.013  -0.017   0.039
 -0.003   0.350   0.001  -2.302  -0.478  -0.400   2.490   0.512   0.429  -0.059  -0.012  -0.010   0.167   0.083   0.005   0.081
 -0.000  -0.109  -0.000  -0.478  -0.373  -0.153   0.512   0.422   0.165  -0.012  -0.010  -0.004   0.046  -0.043  -0.047  -0.004
  0.001  -0.152  -0.001  -0.401  -0.153  -0.447   0.429   0.165   0.503  -0.010  -0.004  -0.012  -0.063   0.015   0.018  -0.042
  0.000  -0.009  -0.000   0.055   0.011   0.009  -0.059  -0.012  -0.010   0.001   0.000   0.000  -0.005  -0.002  -0.001  -0.003
  0.000   0.003   0.000   0.010   0.011   0.003  -0.012  -0.010  -0.004   0.000   0.000   0.000  -0.002   0.002   0.001   0.000
  0.000   0.003   0.000   0.009   0.003   0.012  -0.010  -0.004  -0.012   0.000   0.000   0.000   0.002  -0.001  -0.001   0.001
 -0.001  -0.177   0.001  -0.153  -0.042   0.057   0.167   0.046  -0.063  -0.005  -0.002   0.002   2.001  -0.027   0.032  -0.007
 -0.001  -0.206   0.001  -0.077   0.039  -0.013   0.083  -0.043   0.015  -0.002   0.002  -0.001  -0.027   1.990   0.043  -0.006
  0.001   0.232  -0.001  -0.004   0.043  -0.017   0.005  -0.047   0.018  -0.001   0.001  -0.001   0.032   0.043   1.969   0.013
 -0.000  -0.064   0.000  -0.075   0.004   0.039   0.081  -0.004  -0.042  -0.003   0.000   0.001  -0.007  -0.006   0.013   2.003
  0.002   0.374  -0.002  -0.059   0.017   0.005   0.066  -0.018  -0.006  -0.003   0.000   0.001   0.045   0.063  -0.073   0.016
 -0.001   0.043   0.000   0.064   0.021   0.007  -0.069  -0.023  -0.007   0.002   0.001   0.000  -0.022   0.005  -0.007  -0.001
 -0.001   0.050   0.000   0.016   0.002   0.018  -0.017  -0.002  -0.020   0.000  -0.000   0.000   0.005  -0.017  -0.012  -0.001
  0.001  -0.058  -0.000   0.043   0.002  -0.012  -0.048  -0.002   0.013   0.001   0.000  -0.000  -0.007  -0.012  -0.006  -0.003
 -0.000   0.016   0.000   0.027   0.016   0.012  -0.029  -0.018  -0.014   0.001   0.000   0.000  -0.001  -0.001  -0.003  -0.012
  0.001  -0.099  -0.001   0.094   0.004  -0.006  -0.103  -0.005   0.006   0.002   0.000  -0.000  -0.009  -0.015   0.016  -0.002
 -0.000   0.006   0.000   0.009   0.003   0.002  -0.010  -0.003  -0.002   0.000   0.000   0.000  -0.001   0.001  -0.001  -0.000
 -0.000   0.007   0.000   0.002   0.000   0.003  -0.002  -0.000  -0.003   0.000   0.000   0.000   0.001  -0.000  -0.001  -0.000
  0.000  -0.008  -0.000   0.006   0.000  -0.002  -0.007  -0.000   0.002   0.000   0.000  -0.000  -0.001  -0.001   0.001  -0.000
 -0.000   0.002   0.000   0.004   0.002   0.002  -0.004  -0.002  -0.002   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.014  -0.000   0.013   0.001  -0.001  -0.014  -0.001   0.001   0.000   0.000  -0.000  -0.001  -0.002   0.002  -0.000
  0.001  -0.032  -0.000   0.095   0.012  -0.001  -0.090  -0.012  -0.003   0.002   0.000   0.000  -0.008  -0.007   0.007  -0.001
  0.001  -0.010  -0.000  -0.027  -0.018  -0.022   0.028   0.016   0.019  -0.001  -0.000  -0.000  -0.005  -0.003   0.003  -0.003
  0.000  -0.019  -0.000   0.076  -0.004   0.011  -0.073  -0.001  -0.010   0.002  -0.000   0.000  -0.002  -0.006   0.001   0.000
 -0.000   0.000   0.000   0.048   0.028   0.013  -0.048  -0.024  -0.013   0.001   0.001   0.000   0.000   0.003  -0.004   0.003
 -0.000   0.001   0.000   0.010  -0.002   0.010  -0.009   0.001  -0.009   0.000  -0.000   0.000   0.002   0.002  -0.004  -0.005
 -0.001  -0.007  -0.000   0.053   0.033   0.007  -0.052  -0.026  -0.008   0.001   0.001   0.000  -0.000   0.004   0.001  -0.007
 -0.002   0.009   0.000   0.048   0.012   0.045  -0.045  -0.013  -0.037   0.001   0.000   0.001   0.007   0.002  -0.000  -0.001
  0.000  -0.001  -0.000   0.009   0.001  -0.001  -0.006  -0.001  -0.000   0.000   0.000   0.000  -0.001  -0.000   0.000   0.000
  0.000  -0.001  -0.000  -0.002  -0.002  -0.003   0.002   0.001   0.001  -0.000  -0.000  -0.000  -0.001  -0.001   0.000   0.002
  0.000  -0.001  -0.000   0.007  -0.002   0.001  -0.005  -0.000  -0.001   0.000   0.000   0.000   0.000  -0.001   0.002   0.000
 -0.000   0.000  -0.000   0.004   0.003   0.001  -0.003  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.001  -0.001   0.001
 -0.000   0.000   0.000   0.001  -0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000  -0.001  -0.001
 -0.000  -0.000  -0.000   0.005   0.004   0.000  -0.004  -0.001  -0.001   0.000   0.000   0.000   0.000  -0.002   0.000  -0.001
 -0.000   0.001   0.000   0.005   0.001   0.006  -0.003  -0.001  -0.002   0.000   0.000   0.000  -0.002   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.012  -0.000   0.013   0.003   0.001  -0.014  -0.004  -0.002   0.000   0.000   0.000   0.004  -0.001  -0.001   0.003
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.013  -0.000   0.016   0.004   0.002  -0.018  -0.004  -0.002   0.000   0.000   0.000   0.005  -0.001  -0.001   0.003
 -0.000   0.003  -0.000   0.004   0.001  -0.000  -0.004  -0.001  -0.000   0.000   0.000  -0.000   0.001   0.001   0.000   0.001
  0.000   0.001  -0.000   0.002  -0.000  -0.001  -0.002  -0.000   0.001   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000
  0.000  -0.014   0.000  -0.018  -0.004  -0.002   0.019   0.005   0.002  -0.001  -0.000  -0.000  -0.005   0.001   0.001  -0.003
  0.000  -0.004   0.000  -0.004  -0.001  -0.000   0.005   0.001   0.000  -0.000  -0.000  -0.000  -0.001  -0.001  -0.000  -0.001
 -0.000  -0.002   0.000  -0.002  -0.000   0.001   0.002   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.004  -0.000   0.005   0.001   0.001  -0.005  -0.001  -0.001   0.000   0.000   0.000   0.001  -0.000  -0.000   0.001
 -0.000  -0.001   0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000   0.000
 -0.000  -0.001   0.000  -0.001   0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.003  -0.000   0.003   0.001   0.000  -0.003  -0.001  -0.000   0.000   0.000   0.000   0.001   0.000  -0.000   0.000
  0.000   0.003  -0.000   0.003   0.001   0.000  -0.003  -0.001  -0.000   0.000   0.000   0.000   0.001   0.001  -0.001   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.001  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -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      0.0078: real time      0.0078
    FORNL :  cpu time      0.2727: real time      0.2734
    STRESS:  cpu time      2.7713: real time      2.7779
    FORCOR:  cpu time      0.4528: real time      0.4538
    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  1018.90016  1018.90016  1018.90016
  Ewald    1520.06351 -1361.64348 -6672.19868 -1209.19060   719.75687 -1683.37010
  Hartree 24272.36831 21704.09261 17253.51552 -1144.34192   558.51290 -1727.57649
  E(xc)   -4578.75976 -4578.72980 -4577.25291    -0.08931     0.10851    -0.29870
  Local  -41208.46148-35740.43263-26003.33353  2355.44865 -1270.54254  3414.25764
  n-local   453.71224   438.33560   419.91857     2.49454    -1.44747     1.96904
  augment  3757.11505  3750.28554  3758.81760    -1.07401    -1.81564    -1.02670
  Kinetic 14764.83460 14768.75990 14800.98001    -3.35992    -4.46903    -3.96868
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.22737    -0.43210    -0.65326    -0.11258     0.10361    -0.01400
  in kB      -0.16216    -0.30815    -0.46588    -0.08029     0.07389    -0.00998
  external pressure =       -0.31 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2246.58
      direct lattice vectors                 reciprocal lattice vectors
    13.989234177  0.086157592  0.163087905     0.071235761  0.041936978 -0.000900957
    -6.914226149 11.743301432 -0.068360227    -0.000522648  0.084847247  0.000007399
     0.172433900 -0.000126290 13.627910451    -0.000855114 -0.000076258  0.073389640

  length of vectors
    13.990450087 13.627777694 13.629001311     0.082668347  0.084848857  0.073394661


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.487E+03 0.126E+03 -.990E+03   0.487E+03 -.114E+03 0.989E+03   0.375E+00 -.113E+02 0.360E+00
   0.247E+03 -.365E+02 0.295E+03   -.245E+03 0.403E+02 -.288E+03   -.221E+01 -.389E+01 -.692E+01
   -.968E+01 -.283E+03 -.244E+03   0.109E+02 0.292E+03 0.251E+03   -.120E+01 -.903E+01 -.695E+01
   -.102E+03 -.228E+03 0.192E+03   0.105E+03 0.233E+03 -.191E+03   -.265E+01 -.431E+01 -.823E+00
   0.871E+03 0.604E+03 0.272E+02   -.878E+03 -.611E+03 -.333E+02   0.683E+01 0.751E+01 0.605E+01
   -.524E+02 -.251E+03 -.303E+03   0.498E+02 0.251E+03 0.303E+03   0.256E+01 -.234E+00 -.677E+00
   0.352E+03 0.642E+02 -.219E+03   -.343E+03 -.723E+02 0.216E+03   -.968E+01 0.810E+01 0.301E+01
   -.244E+02 0.301E+03 0.336E+03   0.158E+02 -.294E+03 -.329E+03   0.864E+01 -.679E+01 -.750E+01
   -.366E+02 0.359E+03 0.249E+03   0.365E+02 -.359E+03 -.247E+03   0.692E-01 -.681E+00 -.216E+01
   -.201E+03 -.147E+03 0.139E+03   0.200E+03 0.139E+03 -.141E+03   0.415E+00 0.810E+01 0.150E+01
   0.386E+02 0.256E+03 0.236E+03   -.289E+02 -.260E+03 -.231E+03   -.970E+01 0.410E+01 -.428E+01
   -.264E+03 0.183E+02 -.285E+03   0.262E+03 -.229E+02 0.278E+03   0.152E+01 0.461E+01 0.696E+01
   0.566E+01 -.255E+03 -.158E+03   -.955E+01 0.253E+03 0.162E+03   0.387E+01 0.193E+01 -.395E+01
   -.504E+02 0.247E+03 0.255E+03   0.450E+02 -.244E+03 -.253E+03   0.534E+01 -.363E+01 -.182E+01
   -.225E+03 -.230E+03 0.218E+03   0.224E+03 0.225E+03 -.221E+03   0.174E+01 0.483E+01 0.339E+01
   -.238E+02 0.269E+03 0.377E+03   0.275E+02 -.273E+03 -.377E+03   -.369E+01 0.396E+01 -.103E-01
   -.171E+03 0.219E+02 -.244E+03   0.170E+03 -.232E+02 0.247E+03   0.240E+00 0.126E+01 -.337E+01
   -.350E+03 0.103E+03 -.245E+03   0.351E+03 -.106E+03 0.237E+03   -.995E+00 0.323E+01 0.829E+01
   0.233E+03 -.627E+01 0.214E+03   -.233E+03 0.908E+01 -.205E+03   0.412E+00 -.281E+01 -.850E+01
   0.260E+03 -.820E+02 0.115E+03   -.258E+03 0.873E+02 -.122E+03   -.184E+01 -.529E+01 0.642E+01
   -.146E+02 -.270E+03 -.265E+03   0.387E+01 0.270E+03 0.265E+03   0.108E+02 0.841E+00 -.143E+00
   0.171E+03 0.192E+03 -.168E+03   -.174E+03 -.184E+03 0.171E+03   0.279E+01 -.778E+01 -.337E+01
   -.380E+02 -.282E+03 -.239E+03   0.405E+02 0.283E+03 0.233E+03   -.249E+01 -.857E+00 0.548E+01
   0.115E+03 0.171E+02 -.793E+02   -.116E+03 -.119E+02 0.786E+02   0.575E+00 -.544E+01 0.794E+00
   0.557E+02 0.148E+03 -.367E+02   -.528E+02 -.154E+03 0.339E+02   -.303E+01 0.567E+01 0.295E+01
   -.777E+02 -.189E+03 -.603E+02   0.801E+02 0.184E+03 0.612E+02   -.253E+01 0.482E+01 -.916E+00
   0.598E+02 -.806E+02 0.114E+03   -.607E+02 0.807E+02 -.112E+03   0.899E+00 -.168E+00 -.204E+01
   0.737E+02 -.114E+03 0.137E+03   -.732E+02 0.115E+03 -.142E+03   -.517E+00 -.109E+01 0.562E+01
   -.589E+02 0.601E+02 -.120E+03   0.608E+02 -.585E+02 0.125E+03   -.202E+01 -.175E+01 -.584E+01
   -.116E+03 0.970E+02 -.108E+03   0.116E+03 -.958E+02 0.106E+03   0.479E+00 -.130E+01 0.240E+01
   -.645E+02 0.104E+03 -.107E+03   0.643E+02 -.105E+03 0.105E+03   0.180E+00 0.108E+01 0.201E+01
   0.963E+02 0.715E+02 0.856E+02   -.101E+03 -.713E+02 -.824E+02   0.515E+01 -.160E+00 -.340E+01
   -.103E+03 -.454E+02 0.932E+02   0.994E+02 0.490E+02 -.910E+02   0.330E+01 -.375E+01 -.242E+01
   -.118E+03 -.283E+02 0.907E+02   0.123E+03 0.262E+02 -.897E+02   -.526E+01 0.221E+01 -.112E+01
   -.110E+03 -.491E+02 0.104E+03   0.111E+03 0.503E+02 -.104E+03   -.607E+00 -.124E+01 0.225E+00
   0.705E+02 -.693E+02 0.111E+03   -.703E+02 0.635E+02 -.116E+03   -.280E+00 0.610E+01 0.491E+01
   0.969E+02 0.677E+02 -.555E+02   -.956E+02 -.682E+02 0.599E+02   -.133E+01 0.504E+00 -.458E+01
   -.916E+02 0.213E+03 -.180E+03   0.126E+03 -.216E+03 0.186E+03   -.349E+02 0.268E+01 -.592E+01
   -.172E+03 0.217E+03 -.698E+02   0.186E+03 -.233E+03 0.629E+02   -.145E+02 0.159E+02 0.693E+01
   0.824E+02 -.167E+03 -.316E+03   -.652E+02 0.176E+03 0.342E+03   -.174E+02 -.918E+01 -.266E+02
   -.126E+03 -.152E+03 0.346E+03   0.151E+03 0.149E+03 -.368E+03   -.249E+02 0.354E+01 0.217E+02
   0.195E+03 0.456E+02 0.335E+03   -.191E+03 -.357E+02 -.363E+03   -.440E+01 -.995E+01 0.286E+02
   -.601E+02 -.438E+02 -.298E+03   0.822E+02 0.590E+02 0.324E+03   -.222E+02 -.153E+02 -.258E+02
   -.100E+03 -.113E+03 0.279E+03   0.130E+03 0.946E+02 -.291E+03   -.302E+02 0.180E+02 0.122E+02
   -.874E+02 -.253E+03 -.231E+03   0.997E+02 0.272E+03 0.236E+03   -.123E+02 -.192E+02 -.507E+01
   0.181E+03 -.199E+03 0.121E+03   -.199E+03 0.215E+03 -.119E+03   0.178E+02 -.161E+02 -.202E+01
   0.156E+03 -.213E+03 0.164E+03   -.170E+03 0.233E+03 -.164E+03   0.140E+02 -.199E+02 -.848E+00
   -.129E+03 -.224E+03 -.412E+03   0.119E+03 0.213E+03 0.448E+03   0.950E+01 0.114E+02 -.363E+02
   -.767E+02 -.154E+03 0.369E+03   0.974E+02 0.141E+03 -.392E+03   -.208E+02 0.127E+02 0.229E+02
   0.920E+02 0.111E+03 -.337E+03   -.113E+03 -.968E+02 0.361E+03   0.208E+02 -.141E+02 -.239E+02
   -.603E+02 0.164E+03 0.271E+03   0.352E+02 -.178E+03 -.288E+03   0.252E+02 0.144E+02 0.175E+02
   0.320E+02 0.129E+03 -.367E+03   -.511E+02 -.120E+03 0.394E+03   0.192E+02 -.907E+01 -.271E+02
   -.160E+03 0.175E+03 0.339E+03   0.155E+03 -.189E+03 -.365E+03   0.510E+01 0.138E+02 0.254E+02
   0.105E+03 0.138E+03 -.331E+03   -.123E+03 -.128E+03 0.355E+03   0.184E+02 -.107E+02 -.243E+02
   -.458E+02 0.154E+03 0.341E+03   0.258E+02 -.167E+03 -.367E+03   0.201E+02 0.131E+02 0.259E+02
   0.771E+00 -.265E+03 0.621E+01   -.123E+02 0.276E+03 -.335E+01   0.116E+02 -.106E+02 -.286E+01
   -.879E+02 -.155E+03 -.178E+03   0.857E+02 0.159E+03 0.191E+03   0.220E+01 -.418E+01 -.122E+02
   0.402E+03 -.714E+02 0.183E+03   -.433E+03 0.594E+02 -.192E+03   0.305E+02 0.121E+02 0.838E+01
   -.116E+03 0.369E+03 -.207E+02   0.139E+03 -.387E+03 0.337E+02   -.238E+02 0.171E+02 -.130E+02
   -.339E+03 -.407E+03 0.689E+02   0.348E+03 0.442E+03 -.704E+02   -.920E+01 -.358E+02 0.152E+01
   0.297E+03 0.163E+03 0.173E+03   -.320E+03 -.195E+03 -.177E+03   0.229E+02 0.320E+02 0.398E+01
   -.176E+03 0.234E+03 0.105E+03   0.214E+03 -.239E+03 -.110E+03   -.378E+02 0.586E+01 0.426E+01
   0.411E+03 -.319E+02 -.203E+03   -.430E+03 0.312E+02 0.219E+03   0.191E+02 0.689E+00 -.156E+02
   -.516E+02 0.418E+03 -.886E+02   0.720E+02 -.437E+03 0.111E+03   -.205E+02 0.183E+02 -.222E+02
   -.633E+01 -.364E+03 0.138E+03   -.116E+02 0.380E+03 -.163E+03   0.180E+02 -.160E+02 0.255E+02
   -.362E+03 0.722E+02 -.229E+02   0.389E+03 -.573E+02 0.112E+02   -.271E+02 -.150E+02 0.117E+02
   0.133E+03 -.396E+03 0.458E+02   -.164E+03 0.413E+03 -.578E+02   0.304E+02 -.168E+02 0.120E+02
   0.722E+02 -.332E+03 0.775E+02   -.989E+02 0.345E+03 -.976E+02   0.268E+02 -.133E+02 0.201E+02
   -.285E+03 -.116E+03 -.222E+03   0.301E+03 0.147E+03 0.234E+03   -.160E+02 -.319E+02 -.126E+02
   -.382E+03 0.274E+02 -.462E+02   0.409E+03 -.725E+01 0.377E+02   -.264E+02 -.202E+02 0.862E+01
   0.290E+03 0.908E+02 -.142E+03   -.276E+03 -.103E+03 0.151E+03   -.140E+02 0.121E+02 -.930E+01
   0.492E+02 0.212E+03 0.102E+03   -.473E+02 -.217E+03 -.109E+03   -.184E+01 0.509E+01 0.757E+01
   0.236E+02 0.183E+03 0.146E+03   -.432E+02 -.173E+03 -.144E+03   0.196E+02 -.947E+01 -.206E+01
   -.797E+02 -.236E+03 -.429E+03   0.892E+02 0.245E+03 0.452E+03   -.961E+01 -.870E+01 -.234E+02
   -.816E+02 -.252E+03 -.426E+03   0.840E+02 0.263E+03 0.446E+03   -.234E+01 -.113E+02 -.205E+02
   0.165E+03 0.135E+03 -.322E+03   -.192E+03 -.118E+03 0.345E+03   0.267E+02 -.173E+02 -.229E+02
   0.246E+02 0.121E+03 0.340E+03   -.479E+02 -.126E+03 -.367E+03   0.233E+02 0.440E+01 0.265E+02
   0.450E+01 -.217E+03 0.392E+03   0.684E+00 0.214E+03 -.424E+03   -.521E+01 0.298E+01 0.318E+02
   0.155E+03 0.381E+03 -.243E+03   -.161E+03 -.379E+03 0.269E+03   0.611E+01 -.205E+01 -.256E+02
   0.600E+02 0.316E+03 0.371E+03   -.637E+02 -.330E+03 -.389E+03   0.367E+01 0.139E+02 0.182E+02
   0.288E+03 0.436E+01 -.292E+03   -.297E+03 -.284E+02 0.317E+03   0.883E+01 0.241E+02 -.257E+02
   -.125E+03 -.103E+03 0.341E+03   0.145E+03 0.801E+02 -.365E+03   -.207E+02 0.226E+02 0.238E+02
   -.202E+03 -.170E+03 0.381E+03   0.226E+03 0.164E+03 -.412E+03   -.240E+02 0.627E+01 0.308E+02
   -.180E+02 -.393E+03 -.262E+03   0.423E+02 0.418E+03 0.276E+03   -.244E+02 -.250E+02 -.144E+02
   0.655E+02 0.290E+03 0.500E+03   -.706E+02 -.303E+03 -.525E+03   0.518E+01 0.137E+02 0.257E+02
   0.222E+03 -.243E+02 0.266E+03   -.222E+03 0.500E+02 -.277E+03   -.685E+00 -.258E+02 0.103E+02
   -.170E+03 0.325E+02 -.371E+03   0.170E+03 -.552E+02 0.395E+03   -.151E+00 0.229E+02 -.242E+02
   0.214E+03 -.745E+02 0.290E+03   -.210E+03 0.103E+03 -.301E+03   -.443E+01 -.288E+02 0.110E+02
   0.226E+03 0.750E+02 0.326E+03   -.228E+03 -.619E+02 -.345E+03   0.143E+01 -.132E+02 0.189E+02
   -.192E+03 0.428E+02 -.294E+03   0.185E+03 -.690E+02 0.307E+03   0.670E+01 0.262E+02 -.133E+02
   -.261E+03 0.620E+02 -.278E+03   0.259E+03 -.853E+02 0.291E+03   0.221E+01 0.233E+02 -.130E+02
   0.119E+03 -.345E+03 -.186E+02   -.121E+03 0.363E+03 0.233E+02   0.186E+01 -.178E+02 -.475E+01
   0.127E+03 -.461E+03 0.781E+01   -.130E+03 0.488E+03 -.107E+02   0.369E+01 -.267E+02 0.292E+01
   0.581E+02 0.181E+03 -.457E+02   -.511E+02 -.186E+03 0.232E+02   -.700E+01 0.594E+01 0.226E+02
   -.817E+02 -.137E+02 -.214E+03   0.745E+02 0.104E+02 0.209E+03   0.727E+01 0.335E+01 0.529E+01
   0.352E+02 0.124E+03 0.585E+01   -.348E+02 -.112E+03 -.331E+02   -.397E+00 -.125E+02 0.273E+02
   0.342E+03 0.303E+03 0.819E+02   -.359E+03 -.315E+03 -.921E+02   0.175E+02 0.120E+02 0.103E+02
   -.302E+03 -.901E+02 -.270E+02   0.319E+03 0.106E+03 0.319E+01   -.170E+02 -.158E+02 0.239E+02
   -.347E+03 -.610E+02 -.314E+02   0.363E+03 0.719E+02 0.671E+01   -.158E+02 -.110E+02 0.248E+02
   0.845E+02 -.116E+03 -.436E+01   -.937E+02 0.104E+03 -.182E+02   0.918E+01 0.120E+02 0.226E+02
   0.307E+03 0.978E+02 0.192E+02   -.327E+03 -.114E+03 0.440E+01   0.196E+02 0.166E+02 -.237E+02
   -.210E+02 0.159E+03 0.189E+02   0.234E+02 -.162E+03 0.739E+01   -.242E+01 0.317E+01 -.264E+02
   0.179E+03 -.154E+03 0.190E+03   -.174E+03 0.168E+03 -.179E+03   -.447E+01 -.137E+02 -.106E+02
   0.297E+03 -.849E+00 0.376E+02   -.325E+03 -.129E+01 -.394E+02   0.282E+02 0.213E+01 0.180E+01
   -.249E+03 0.464E+03 -.825E+02   0.259E+03 -.489E+03 0.917E+02   -.999E+01 0.246E+02 -.929E+01
   -.139E+03 0.450E+03 -.362E+02   0.141E+03 -.473E+03 0.433E+02   -.242E+01 0.232E+02 -.712E+01
   -.184E+03 -.177E+03 0.671E+02   0.198E+03 0.178E+03 -.426E+02   -.134E+02 -.101E+01 -.245E+02
   -.137E+03 -.200E+03 0.646E+02   0.136E+03 0.209E+03 -.410E+02   0.505E+00 -.912E+01 -.236E+02
   -.318E+02 -.394E+02 0.752E+02   0.264E+02 0.218E+02 -.560E+02   0.547E+01 0.177E+02 -.192E+02
 -----------------------------------------------------------------------------------------------
   0.743E+01 0.488E+02 0.727E+01   0.151E-11 -.391E-13 -.250E-11   -.800E+01 -.492E+02 -.681E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.42869      3.94307      7.25292        -0.019837     -0.040860      0.018358
     -1.20633      2.63312     11.93752        -0.004276     -0.005942     -0.009118
     12.41793      2.78169      1.59655         0.000146     -0.000213      0.001115
      3.30576      7.84927      7.53054         0.003663     -0.000580     -0.003923
      3.21985      2.90859      5.80625         0.006100     -0.004382      0.003393
     -1.23804     10.51578     10.55033         0.005302     -0.001818      0.007581
      5.25570      9.21418      1.65429         0.005758      0.012385      0.007767
      8.40615      1.47325      2.99329        -0.004229      0.001017     -0.002244
      8.76403      8.97205     12.41052        -0.005050     -0.001672     -0.002191
     -3.76171     11.52575     12.30748         0.001211      0.000415      0.000827
      5.70260      8.96408     12.20100        -0.001546      0.002077      0.003736
      8.39201      9.20820      1.70642         0.002211     -0.001923      0.006269
      1.46325      2.63539      1.61298        -0.010813     -0.013749     -0.004443
     -1.25607      5.26194      7.31643         0.004740      0.003738     -0.002949
      9.90431      4.16984      3.12565         0.002789      0.001680      0.000094
      5.49315      1.34255      2.78179        -0.001618      0.009196      0.004665
      1.76958      5.20757     10.67384         0.000282      0.000175      0.001283
      8.69522      1.28818      6.05259         0.000749     -0.002656     -0.000368
     -1.30960     10.54877      7.61021         0.000370      0.003202     -0.004812
      5.42119      6.67952      3.34737        -0.002581      0.001325      0.005112
      1.80938     10.51309     10.70545         0.000207     -0.008011      0.005566
     -2.77196      7.86759     10.35090         0.002643     -0.000775      0.001812
      8.75303      6.59948      6.24982        -0.005943      0.003821      0.003327
     -1.26563      5.21311     10.53537         0.015010     -0.004876      0.001503
      5.68825      1.29007      5.99390         0.011393      0.007099      0.002848
      5.80753      6.80288      6.58614        -0.006256      0.000781      0.017240
     -2.83261      7.80833      7.27905         0.007218      0.008177     -0.002815
      3.83662      3.97175      2.90126        -0.005127      0.011132      0.003228
      3.30549      7.83314     10.69867        -0.010017     -0.015664      0.010895
     10.28887      4.03309      6.24944        -0.001709     -0.003136     -0.001242
      3.02232      0.05157      1.81081        -0.000329     -0.008195      0.006436
      1.82741      5.21230      7.41360        -0.001924      0.002469      0.012672
      1.79186     10.38887      7.50873        -0.008178     -0.003671     -0.011289
      1.80485      2.48467     12.00032        -0.002000      0.009230     -0.004425
      8.39418      6.61294      3.14507        -0.004289      0.003700      0.005226
      4.30040     11.78897     11.99341        -0.003156      0.005003     -0.005358
     10.89470      0.20655      1.47961         0.004649     -0.001069      0.000983
     12.12277      1.10496      1.61285        -0.014006     -0.010212      0.008890
     -1.40956      8.92379     10.21430        -0.000330     -0.005479      0.006695
      0.11780      5.38845     11.17294        -0.025848     -0.003761      0.002889
     -1.72529      6.83951      6.79711         0.014151     -0.000756     -0.006101
      2.54833      6.50718      6.92080         0.005977      0.003797     -0.007100
      7.01933      1.66684      6.62794         0.017185      0.003124      0.013338
      5.28869     10.69391     11.77982         0.016733     -0.020864     -0.013938
      6.74337      9.75062      1.80912        -0.003647      0.013183      0.008470
     -5.12580     10.51030     12.36810         0.002496      0.000325      0.005693
      8.59945      3.04907      3.09524         0.003711     -0.001948     -0.000600
      5.47016      5.69922      7.56681         0.013432      0.066377     -0.041767
      4.76687      2.90757      2.35701         0.002492     -0.003251     -0.006094
      2.43065      8.94742     11.22542        -0.000488      0.009676      0.011383
      0.34796     10.12764      7.15960         0.002843     -0.002190     -0.014409
      9.34150      5.06388      6.89878        -0.002397     -0.000635      0.005152
      0.31570      2.30308     11.47367         0.002572     -0.008356     -0.015059
      2.09049      1.17817      2.31821        -0.007608     -0.008567      0.009051
      6.97415      6.34769      2.61991         0.001504     -0.001226     -0.004790
     11.21374      3.53736      2.22721        -0.004224      0.009488      0.000087
     -2.33716     11.02570     11.57060        -0.001527      0.001385      0.004579
     -1.81289      3.81318     11.00191        -0.000271      0.008914     -0.008960
     11.66440      4.09235      6.94394         0.003608      0.003687      0.008540
      4.82927      7.98146      7.00673        -0.006486      0.018669     -0.011923
     -1.74966     11.68481      6.30540        -0.000802      0.012089      0.005971
      4.75618      8.02769     11.01593         0.037547      0.004997      0.018013
      4.80338      8.16982      2.78343         0.009536      0.015399      0.006964
      4.31746      0.09176      2.63698        -0.001240      0.005237      0.011699
     -4.02358      7.71186      6.32785         0.017642      0.003541      0.004781
      2.36198      3.72156     11.30279        -0.006812     -0.031037      0.009585
      2.46853      3.93060      2.26007        -0.012154     -0.010408     -0.007040
      3.02513     11.70668     11.20702         0.007611     -0.003410     -0.000920
      8.74401      8.08295      3.03673        -0.004766      0.005430      0.005632
      2.35559     11.63299      6.86097        -0.003536     -0.022819      0.016267
      2.67135      4.01325      6.89309        -0.009858      0.004390      0.013535
     -4.11504      8.32726     11.23719         0.003426     -0.001645     -0.004690
      9.66361      0.83247      2.05897        -0.005696     -0.000802     -0.010900
     -0.15474      2.89123      2.09914        -0.005810      0.000743      0.004424
      0.23394     10.81300     11.16393         0.003339     -0.007023      0.015927
     -2.22048      6.26965     10.97542        -0.023936      0.029849      0.015597
      0.45499      5.11585      6.80139        -0.021009      0.000002     -0.016285
      2.57740      9.15233      6.92429         0.000377     -0.012236     -0.008677
      4.61508      2.36074      6.62124         0.010293      0.009574      0.013936
      7.29671      8.60648     11.84048        -0.007998      0.001038     -0.003114
      4.24122     10.58255      1.97850        -0.002870      0.007477      0.012399
      2.59347      1.29169     11.57943         0.018210     -0.043916     -0.017175
      9.40836      5.70934      2.44778        -0.001528      0.002439     -0.002125
      7.22833      7.28991      6.80684        -0.001268      0.011649     -0.006074
      7.07200      1.06059      2.21784        -0.002140      0.002847     -0.003953
     -2.31799      9.22634      7.19236        -0.003493      0.000423     -0.000663
      2.79325      6.49138     11.19261         0.025116      0.047029     -0.003029
      4.39728      5.35716      2.82224        -0.018849     -0.021545     -0.006846
     11.86411      1.41348     11.75334        -0.014921     -0.035390     -0.007765
     -4.54440     10.45926      1.95476         0.010852     -0.001695      0.006406
      9.71162      2.63285      6.46192         0.005720      0.004360     -0.000099
     -1.32065      3.02087     13.45984         0.003829     -0.007316      0.001304
     -1.36901     11.30349      9.11903         0.012143     -0.000714      0.009386
     -1.10111      5.10699      9.03209         0.004930      0.015913     -0.001122
      3.16462      7.77878      9.12394         0.004568      0.001365     -0.003202
      5.63030      1.58233      4.52999         0.008123      0.013180      0.012782
      4.86552      8.79620      0.15676         0.003879      0.005958     -0.003616
      3.38293      0.36127      0.36543         0.000145      0.004836     -0.002561
     10.50931      4.33647      4.77887         0.003139      0.007395     -0.004003
      5.48688      6.50118      5.12590        -0.009206     -0.006872     -0.050060
     -3.25196      7.41656      8.68721         0.002162     -0.004205      0.007890
      1.85644      5.15667      8.91299        -0.004432      0.003805     -0.033647
      3.63195      3.70474      4.46912         0.000051      0.005480     -0.001817
     10.72764      0.09208     13.56878         0.008518     -0.009573     -0.006232
      8.78336      8.37149      0.27204        -0.004316     -0.005336     -0.001440
      8.57962      0.78725      4.42994        -0.000271     -0.001520     -0.009923
      2.08221     10.42686      8.98418        -0.014614     -0.013645      0.005997
      1.72920      2.71349     13.49452        -0.006263     -0.018782     -0.008866
      8.39090      6.20012      4.62494        -0.008807     -0.005366     -0.003433
 -----------------------------------------------------------------------------------
    total drift:                               -0.570100     -0.389812      0.461145


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1003.96176301 eV

  energy  without entropy=    -1003.96176301  energy(sigma->0) =    -1003.96176301
 
 d Force = 0.1856918E-01[ 0.172E-02, 0.354E-01]  d Energy = 0.1937609E-01-0.807E-03
 d Force =-0.7456355E+01[-0.756E+01,-0.735E+01]  d Ewald  =-0.6100573E+01-0.136E+01


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


    POTLOK:  cpu time      2.5803: real time      2.5890


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


 stress matrix after NEB project (eV)
     -0.22737     -0.11442     -0.01400
     -0.11258     -0.43210      0.10331
     -0.01191      0.10361     -0.65326
  FORCES: max atom, RMS     0.079567    0.019572
  FORCE total and by dimension    0.204339    0.066377
  Stress total and by dimension    0.844195    0.653259


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


    WAVPRE:  cpu time      0.0190: real time      0.0193
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      44718.09 KBytes
  max/ min on nodes  :       1660.42        992.66

    ORTHCH:  cpu time      0.1794: real time      0.1798
    POTLOK:  cpu time      2.3271: real time      2.3326
    EDDIAG:  cpu time      0.5609: real time      0.5622
     LOOP+:  cpu time    156.0620: real time    156.4563


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




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


    TRIAL :  cpu time      3.2086: real time      3.2162
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2160: real time      3.2235

 eigenvalue-minimisations  :  3500
 total energy-change (2. order) :-0.1054423E-03  (-0.3257646E-03)
 number of electron     771.0000038 magnetization       1.0000001
 augmentation part      164.1117310 magnetization       0.0536064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.92838538
  Ewald energy   TEWEN  =     -6513.19189603
  -Hartree energ DENC   =    -63230.80709730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.02522817
  PAW double counting   =     84676.14637061   -92110.88846433
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21630.45123021
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96186211 eV

  energy without entropy =    -1003.96186211  energy(sigma->0) =    -1003.96186211


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




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


    TRIAL :  cpu time      2.8583: real time      2.8651
    CORREC:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8601: real time      2.8670

 eigenvalue-minimisations  :  2910
 total energy-change (2. order) :-0.1040344E-04  (-0.1040341E-04)
 number of electron     771.0000038 magnetization       1.0000001
 augmentation part      164.1117310 magnetization       0.0536064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.92838538
  Ewald energy   TEWEN  =     -6513.19189603
  -Hartree energ DENC   =    -63230.80709730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.02522817
  PAW double counting   =     84676.14637061   -92110.88846433
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21630.45124062
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96187251 eV

  energy without entropy =    -1003.96187251  energy(sigma->0) =    -1003.96187251


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




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


    TRIAL :  cpu time      2.0717: real time      2.0766
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.0733: real time      2.0782

 eigenvalue-minimisations  :  1930
 total energy-change (2. order) :-0.7057533E-06  (-0.7062997E-06)
 number of electron     771.0000038 magnetization       1.0000001
 augmentation part      164.1117310 magnetization       0.0536064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.92838538
  Ewald energy   TEWEN  =     -6513.19189603
  -Hartree energ DENC   =    -63230.80709730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.02522817
  PAW double counting   =     84676.14637061   -92110.88846433
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21630.45124132
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96187322 eV

  energy without entropy =    -1003.96187322  energy(sigma->0) =    -1003.96187322


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




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


    TRIAL :  cpu time      1.9879: real time      1.9926
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.9889: real time      1.9939

 eigenvalue-minimisations  :  1750
 total energy-change (2. order) :-0.2112210E-06  (-0.2123539E-06)
 number of electron     771.0000038 magnetization       1.0000001
 augmentation part      164.1117310 magnetization       0.0536064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.92838538
  Ewald energy   TEWEN  =     -6513.19189603
  -Hartree energ DENC   =    -63230.80709730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.02522817
  PAW double counting   =     84676.14637061   -92110.88846433
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21630.45124153
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96187343 eV

  energy without entropy =    -1003.96187343  energy(sigma->0) =    -1003.96187343


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




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


    TRIAL :  cpu time      1.9162: real time      1.9208
    CORREC:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1383: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      2.0558: real time      2.0612

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.1205190E-06  (-0.1182348E-06)
 number of electron     771.0000038 magnetization       1.0000001
 augmentation part      164.0899706 magnetization       0.0535262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.92838538
  Ewald energy   TEWEN  =     -6513.19189603
  -Hartree energ DENC   =    -63230.80709730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.02522817
  PAW double counting   =     84676.14637061   -92110.88846433
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21630.45124165
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96187355 eV

  energy without entropy =    -1003.96187355  energy(sigma->0) =    -1003.96187355


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




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


    POTLOK:  cpu time      0.4347: real time      0.4358
    SETDIJ:  cpu time      1.7962: real time      1.8004
    TRIAL :  cpu time      1.8842: real time      1.8889
    CORREC:  cpu time      3.1755: real time      3.1833
    EDDIAG:  cpu time      0.5161: real time      0.5173
    CHARGE:  cpu time      0.1387: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time      7.9464: real time      7.9661

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1539011E-05  (-0.1158669E-05)
 number of electron     771.0000038 magnetization       1.0000001
 augmentation part      164.0907094 magnetization       0.0535269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.92838538
  Ewald energy   TEWEN  =     -6513.19189603
  -Hartree energ DENC   =    -63231.75503192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.09473150
  PAW double counting   =     84675.07812357   -92108.93793914
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21630.45509005
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96187509 eV

  energy without entropy =    -1003.96187509  energy(sigma->0) =    -1003.96187509


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


  average scaling for gradient   0.9289


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -87.9815       2 -54.0993       3 -52.6701       4 -54.6326       5 -54.8554
       6 -50.7632       7 -51.8467       8 -52.1248       9 -50.1841      10-103.8568
      11-104.6027      12-103.9088      13-105.3551      14-106.0822      15-104.6336
      16-105.3684      17-106.2504      18-105.6600      19-105.0528      20-105.3081
      21-105.2979      22-104.1749      23-105.4330      24 -85.2465      25 -85.7049
      26 -85.1083      27 -84.4037      28 -85.3512      29 -85.3489      30 -84.7510
      31 -84.0603      32 -86.4954      33 -85.2694      34 -85.1242      35 -83.9928
      36 -85.9656      37 -86.0811      38-126.2672      39-122.9182      40-125.5775
      41-124.9199      42-127.1215      43-125.8766      44-125.5095      45-123.2024
      46-122.4252      47-123.5817      48-125.0913      49-125.3588      50-125.3359
      51-125.2786      52-124.9431      53-126.2556      54-124.5661      55-124.3927
      56-123.9448      57-122.6770      58-126.2565      59-125.1115      60-126.3288
      61-125.5430      62-125.1134      63-123.5885      64-124.5045      65-124.7206
      66-125.4087      67-125.2801      68-125.6648      69-124.0841      70-125.3458
      71-127.3277      72-122.4648      73-126.1630      74-124.0805      75-123.1114
      76-124.9164      77-126.1920      78-126.4192      79-127.5370      80-122.5048
      81-125.9373      82-124.7691      83-124.2217      84-125.2188      85-123.7772
      86-124.7715      87-125.5810      88-125.2932      89-126.7737      90-124.2305
      91-125.1556      92-125.5061      93-123.0384      94-125.5443      95-126.6588
      96-125.7252      97-123.4714      98-124.2153      99-124.7470     100-125.3209
     101-124.4479     102-126.3439     103-126.7563     104-127.1925     105-122.1778
     106-123.8708     107-125.3667     108-125.3594     109-124.5465
 
 
 
 E-fermi :  -0.6715     XC(G=0):  -6.8007     alpha+bet : -6.2599

 Fermi energy:        -0.6714531818

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8060      1.00000
      2    -140.5869      1.00000
      3    -140.0492      1.00000
      4    -138.6023      1.00000
      5    -138.0580      1.00000
      6    -137.7828      1.00000
      7    -136.6975      1.00000
      8    -136.1133      1.00000
      9    -115.3195      1.00000
     10    -107.0765      1.00000
     11    -106.9055      1.00000
     12    -106.4866      1.00000
     13    -106.2573      1.00000
     14    -106.1900      1.00000
     15    -106.1785      1.00000
     16    -106.1326      1.00000
     17    -106.1184      1.00000
     18    -105.8741      1.00000
     19    -105.4588      1.00000
     20    -105.4266      1.00000
     21    -104.9981      1.00000
     22    -104.7337      1.00000
     23    -104.6795      1.00000
     24     -95.0670      1.00000
     25     -95.0357      1.00000
     26     -95.0182      1.00000
     27     -94.8308      1.00000
     28     -94.8008      1.00000
     29     -94.7880      1.00000
     30     -94.2875      1.00000
     31     -94.2659      1.00000
     32     -94.2442      1.00000
     33     -92.8769      1.00000
     34     -92.8192      1.00000
     35     -92.7554      1.00000
     36     -92.3469      1.00000
     37     -92.2425      1.00000
     38     -92.2305      1.00000
     39     -92.0761      1.00000
     40     -91.9623      1.00000
     41     -91.9589      1.00000
     42     -90.9218      1.00000
     43     -90.9115      1.00000
     44     -90.9037      1.00000
     45     -90.3383      1.00000
     46     -90.3287      1.00000
     47     -90.3207      1.00000
     48     -71.3427      1.00000
     49     -71.1954      1.00000
     50     -71.1451      1.00000
     51     -66.8348      1.00000
     52     -66.7982      1.00000
     53     -66.7805      1.00000
     54     -66.6691      1.00000
     55     -66.6258      1.00000
     56     -66.6074      1.00000
     57     -66.2448      1.00000
     58     -66.2155      1.00000
     59     -66.1819      1.00000
     60     -66.0164      1.00000
     61     -65.9741      1.00000
     62     -65.9735      1.00000
     63     -65.9644      1.00000
     64     -65.9321      1.00000
     65     -65.9198      1.00000
     66     -65.9133      1.00000
     67     -65.8946      1.00000
     68     -65.8815      1.00000
     69     -65.8769      1.00000
     70     -65.8721      1.00000
     71     -65.8677      1.00000
     72     -65.8592      1.00000
     73     -65.8218      1.00000
     74     -65.7862      1.00000
     75     -65.6418      1.00000
     76     -65.6183      1.00000
     77     -65.5473      1.00000
     78     -65.2093      1.00000
     79     -65.2057      1.00000
     80     -65.1821      1.00000
     81     -65.1720      1.00000
     82     -65.1616      1.00000
     83     -65.0912      1.00000
     84     -64.7714      1.00000
     85     -64.7323      1.00000
     86     -64.6756      1.00000
     87     -64.4972      1.00000
     88     -64.4654      1.00000
     89     -64.4510      1.00000
     90     -64.4210      1.00000
     91     -64.4152      1.00000
     92     -64.3556      1.00000
     93     -25.8469      1.00000
     94     -25.8173      1.00000
     95     -25.3494      1.00000
     96     -24.9811      1.00000
     97     -24.8896      1.00000
     98     -24.7306      1.00000
     99     -24.7138      1.00000
    100     -24.6618      1.00000
    101     -24.5562      1.00000
    102     -24.4816      1.00000
    103     -23.9636      1.00000
    104     -23.9580      1.00000
    105     -23.7564      1.00000
    106     -23.6124      1.00000
    107     -23.5151      1.00000
    108     -23.4390      1.00000
    109     -23.4176      1.00000
    110     -23.3038      1.00000
    111     -23.1131      1.00000
    112     -23.0138      1.00000
    113     -22.9730      1.00000
    114     -22.9387      1.00000
    115     -22.9150      1.00000
    116     -22.8497      1.00000
    117     -22.7124      1.00000
    118     -22.7001      1.00000
    119     -22.5314      1.00000
    120     -22.4859      1.00000
    121     -22.4720      1.00000
    122     -22.4152      1.00000
    123     -22.3409      1.00000
    124     -22.2088      1.00000
    125     -22.1915      1.00000
    126     -22.1018      1.00000
    127     -22.0451      1.00000
    128     -22.0061      1.00000
    129     -21.9979      1.00000
    130     -21.9676      1.00000
    131     -21.9128      1.00000
    132     -21.8586      1.00000
    133     -21.8481      1.00000
    134     -21.8291      1.00000
    135     -21.6740      1.00000
    136     -21.6658      1.00000
    137     -21.6613      1.00000
    138     -21.5639      1.00000
    139     -21.4374      1.00000
    140     -21.4038      1.00000
    141     -21.3140      1.00000
    142     -21.1253      1.00000
    143     -21.0976      1.00000
    144     -21.0507      1.00000
    145     -20.9975      1.00000
    146     -20.9490      1.00000
    147     -20.8769      1.00000
    148     -20.8591      1.00000
    149     -20.7875      1.00000
    150     -20.7264      1.00000
    151     -20.4635      1.00000
    152     -20.3021      1.00000
    153     -20.2653      1.00000
    154     -20.0495      1.00000
    155     -19.7952      1.00000
    156     -19.7933      1.00000
    157     -19.6776      1.00000
    158     -19.4199      1.00000
    159     -19.2360      1.00000
    160     -19.0409      1.00000
    161     -18.9168      1.00000
    162     -18.6289      1.00000
    163     -18.5493      1.00000
    164     -18.3721      1.00000
    165     -14.4212      1.00000
    166     -14.3361      1.00000
    167     -13.4779      1.00000
    168     -13.1767      1.00000
    169     -12.7289      1.00000
    170     -12.4071      1.00000
    171     -12.3009      1.00000
    172     -12.1916      1.00000
    173     -11.9471      1.00000
    174     -11.7656      1.00000
    175     -11.5396      1.00000
    176     -11.4383      1.00000
    177     -11.3549      1.00000
    178     -11.1059      1.00000
    179     -11.0688      1.00000
    180     -10.9804      1.00000
    181     -10.7316      1.00000
    182     -10.4901      1.00000
    183     -10.4298      1.00000
    184     -10.3821      1.00000
    185     -10.3489      1.00000
    186     -10.1825      1.00000
    187     -10.1175      1.00000
    188     -10.0374      1.00000
    189      -9.8542      1.00000
    190      -9.7652      1.00000
    191      -9.6815      1.00000
    192      -9.6457      1.00000
    193      -9.6014      1.00000
    194      -9.5366      1.00000
    195      -9.4395      1.00000
    196      -9.3628      1.00000
    197      -9.3005      1.00000
    198      -9.2567      1.00000
    199      -9.1435      1.00000
    200      -9.0693      1.00000
    201      -8.9733      1.00000
    202      -8.8766      1.00000
    203      -8.8419      1.00000
    204      -8.7730      1.00000
    205      -8.7045      1.00000
    206      -8.6520      1.00000
    207      -8.5982      1.00000
    208      -8.5822      1.00000
    209      -8.4338      1.00000
    210      -8.3921      1.00000
    211      -8.3360      1.00000
    212      -8.2522      1.00000
    213      -8.2449      1.00000
    214      -8.2171      1.00000
    215      -8.1380      1.00000
    216      -8.0253      1.00000
    217      -7.9491      1.00000
    218      -7.9416      1.00000
    219      -7.8955      1.00000
    220      -7.8265      1.00000
    221      -7.8058      1.00000
    222      -7.7055      1.00000
    223      -7.6600      1.00000
    224      -7.5665      1.00000
    225      -7.5507      1.00000
    226      -7.4769      1.00000
    227      -7.4100      1.00000
    228      -7.3720      1.00000
    229      -7.2810      1.00000
    230      -7.2057      1.00000
    231      -7.1832      1.00000
    232      -7.1361      1.00000
    233      -7.1166      1.00000
    234      -7.0550      1.00000
    235      -6.9831      1.00000
    236      -6.9564      1.00000
    237      -6.8987      1.00000
    238      -6.8662      1.00000
    239      -6.7799      1.00000
    240      -6.6997      1.00000
    241      -6.6452      1.00000
    242      -6.5928      1.00000
    243      -6.5277      1.00000
    244      -6.4727      1.00000
    245      -6.4196      1.00000
    246      -6.3865      1.00000
    247      -6.3572      1.00000
    248      -6.3310      1.00000
    249      -6.2926      1.00000
    250      -6.2619      1.00000
    251      -6.2172      1.00000
    252      -6.1621      1.00000
    253      -6.1352      1.00000
    254      -6.1099      1.00000
    255      -6.0737      1.00000
    256      -6.0441      1.00000
    257      -6.0292      1.00000
    258      -6.0050      1.00000
    259      -5.9691      1.00000
    260      -5.9305      1.00000
    261      -5.8373      1.00000
    262      -5.8186      1.00000
    263      -5.7975      1.00000
    264      -5.7790      1.00000
    265      -5.7146      1.00000
    266      -5.6618      1.00000
    267      -5.6310      1.00000
    268      -5.6124      1.00000
    269      -5.5891      1.00000
    270      -5.5692      1.00000
    271      -5.5498      1.00000
    272      -5.5210      1.00000
    273      -5.4746      1.00000
    274      -5.4647      1.00000
    275      -5.4300      1.00000
    276      -5.4138      1.00000
    277      -5.3982      1.00000
    278      -5.3736      1.00000
    279      -5.3485      1.00000
    280      -5.3226      1.00000
    281      -5.2978      1.00000
    282      -5.2865      1.00000
    283      -5.2370      1.00000
    284      -5.2320      1.00000
    285      -5.1933      1.00000
    286      -5.1693      1.00000
    287      -5.1426      1.00000
    288      -5.1108      1.00000
    289      -5.0725      1.00000
    290      -5.0439      1.00000
    291      -5.0114      1.00000
    292      -4.9835      1.00000
    293      -4.9424      1.00000
    294      -4.8944      1.00000
    295      -4.8816      1.00000
    296      -4.8650      1.00000
    297      -4.8511      1.00000
    298      -4.8298      1.00000
    299      -4.7994      1.00000
    300      -4.7755      1.00000
    301      -4.7574      1.00000
    302      -4.7384      1.00000
    303      -4.7052      1.00000
    304      -4.6838      1.00000
    305      -4.6401      1.00000
    306      -4.5968      1.00000
    307      -4.5415      1.00000
    308      -4.5291      1.00000
    309      -4.5051      1.00000
    310      -4.4442      1.00000
    311      -4.4095      1.00000
    312      -4.3415      1.00000
    313      -4.3309      1.00000
    314      -4.2949      1.00000
    315      -4.2648      1.00000
    316      -4.2540      1.00000
    317      -4.2108      1.00000
    318      -4.2070      1.00000
    319      -4.1611      1.00000
    320      -4.1594      1.00000
    321      -4.1273      1.00000
    322      -4.0913      1.00000
    323      -4.0806      1.00000
    324      -4.0699      1.00000
    325      -4.0403      1.00000
    326      -4.0183      1.00000
    327      -4.0053      1.00000
    328      -3.9559      1.00000
    329      -3.9400      1.00000
    330      -3.9008      1.00000
    331      -3.8985      1.00000
    332      -3.8118      1.00000
    333      -3.7838      1.00000
    334      -3.7555      1.00000
    335      -3.7255      1.00000
    336      -3.6973      1.00000
    337      -3.6773      1.00000
    338      -3.6465      1.00000
    339      -3.6195      1.00000
    340      -3.5929      1.00000
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    360      -2.8268      1.00000
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    365      -2.6741      1.00000
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    387       3.0937      0.00000
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    389       4.0466      0.00000
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    392       4.5201      0.00000
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    415       6.4149      0.00000
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    417       6.4824      0.00000
    418       6.5527      0.00000
    419       6.5797      0.00000
    420       6.6642      0.00000
    421       6.6709      0.00000
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    519       9.8314      0.00000
    520       9.8500      0.00000
 Fermi energy:        -0.6714531818

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7115      1.00000
      2    -140.5869      1.00000
      3    -140.0492      1.00000
      4    -138.6022      1.00000
      5    -138.0580      1.00000
      6    -137.7828      1.00000
      7    -136.6975      1.00000
      8    -136.1133      1.00000
      9    -115.3227      1.00000
     10    -107.0765      1.00000
     11    -106.9055      1.00000
     12    -106.4865      1.00000
     13    -106.2573      1.00000
     14    -106.1900      1.00000
     15    -106.1785      1.00000
     16    -106.1326      1.00000
     17    -106.1184      1.00000
     18    -105.8741      1.00000
     19    -105.4588      1.00000
     20    -105.4266      1.00000
     21    -104.9981      1.00000
     22    -104.7337      1.00000
     23    -104.6795      1.00000
     24     -94.9312      1.00000
     25     -94.9158      1.00000
     26     -94.8476      1.00000
     27     -94.8307      1.00000
     28     -94.8007      1.00000
     29     -94.7879      1.00000
     30     -94.2875      1.00000
     31     -94.2659      1.00000
     32     -94.2442      1.00000
     33     -92.8769      1.00000
     34     -92.8192      1.00000
     35     -92.7554      1.00000
     36     -92.3469      1.00000
     37     -92.2425      1.00000
     38     -92.2305      1.00000
     39     -92.0761      1.00000
     40     -91.9623      1.00000
     41     -91.9589      1.00000
     42     -90.9218      1.00000
     43     -90.9115      1.00000
     44     -90.9037      1.00000
     45     -90.3383      1.00000
     46     -90.3287      1.00000
     47     -90.3207      1.00000
     48     -71.3477      1.00000
     49     -71.1974      1.00000
     50     -71.1467      1.00000
     51     -66.8348      1.00000
     52     -66.7981      1.00000
     53     -66.7805      1.00000
     54     -66.6691      1.00000
     55     -66.6258      1.00000
     56     -66.6074      1.00000
     57     -66.2446      1.00000
     58     -66.2154      1.00000
     59     -66.1818      1.00000
     60     -66.0164      1.00000
     61     -65.9740      1.00000
     62     -65.9735      1.00000
     63     -65.9643      1.00000
     64     -65.9320      1.00000
     65     -65.9198      1.00000
     66     -65.9133      1.00000
     67     -65.8945      1.00000
     68     -65.8815      1.00000
     69     -65.8769      1.00000
     70     -65.8721      1.00000
     71     -65.8677      1.00000
     72     -65.8593      1.00000
     73     -65.8218      1.00000
     74     -65.7862      1.00000
     75     -65.6418      1.00000
     76     -65.6183      1.00000
     77     -65.5473      1.00000
     78     -65.2093      1.00000
     79     -65.2057      1.00000
     80     -65.1821      1.00000
     81     -65.1720      1.00000
     82     -65.1616      1.00000
     83     -65.0912      1.00000
     84     -64.7714      1.00000
     85     -64.7323      1.00000
     86     -64.6756      1.00000
     87     -64.4972      1.00000
     88     -64.4654      1.00000
     89     -64.4510      1.00000
     90     -64.4210      1.00000
     91     -64.4152      1.00000
     92     -64.3556      1.00000
     93     -25.8468      1.00000
     94     -25.7820      1.00000
     95     -25.2965      1.00000
     96     -24.9768      1.00000
     97     -24.8895      1.00000
     98     -24.7138      1.00000
     99     -24.6748      1.00000
    100     -24.6614      1.00000
    101     -24.5554      1.00000
    102     -24.4814      1.00000
    103     -23.9633      1.00000
    104     -23.9103      1.00000
    105     -23.7563      1.00000
    106     -23.6119      1.00000
    107     -23.4891      1.00000
    108     -23.4343      1.00000
    109     -23.4167      1.00000
    110     -23.2531      1.00000
    111     -23.1131      1.00000
    112     -23.0129      1.00000
    113     -22.9719      1.00000
    114     -22.9372      1.00000
    115     -22.9150      1.00000
    116     -22.7623      1.00000
    117     -22.7120      1.00000
    118     -22.6998      1.00000
    119     -22.5307      1.00000
    120     -22.4821      1.00000
    121     -22.4710      1.00000
    122     -22.4133      1.00000
    123     -22.3409      1.00000
    124     -22.2087      1.00000
    125     -22.1914      1.00000
    126     -22.1017      1.00000
    127     -22.0383      1.00000
    128     -22.0055      1.00000
    129     -21.9976      1.00000
    130     -21.9674      1.00000
    131     -21.9131      1.00000
    132     -21.8586      1.00000
    133     -21.8480      1.00000
    134     -21.8274      1.00000
    135     -21.6740      1.00000
    136     -21.6650      1.00000
    137     -21.6612      1.00000
    138     -21.5638      1.00000
    139     -21.4374      1.00000
    140     -21.4038      1.00000
    141     -21.3140      1.00000
    142     -21.1253      1.00000
    143     -21.0960      1.00000
    144     -21.0505      1.00000
    145     -20.9971      1.00000
    146     -20.9489      1.00000
    147     -20.8764      1.00000
    148     -20.8588      1.00000
    149     -20.7875      1.00000
    150     -20.7262      1.00000
    151     -20.4634      1.00000
    152     -20.3021      1.00000
    153     -20.2653      1.00000
    154     -20.0492      1.00000
    155     -19.7951      1.00000
    156     -19.7932      1.00000
    157     -19.6775      1.00000
    158     -19.4198      1.00000
    159     -19.2359      1.00000
    160     -19.0409      1.00000
    161     -18.9168      1.00000
    162     -18.6288      1.00000
    163     -18.5493      1.00000
    164     -18.3721      1.00000
    165     -14.4170      1.00000
    166     -14.2544      1.00000
    167     -13.4299      1.00000
    168     -13.1767      1.00000
    169     -12.6777      1.00000
    170     -12.3829      1.00000
    171     -12.2692      1.00000
    172     -12.1893      1.00000
    173     -11.9457      1.00000
    174     -11.7633      1.00000
    175     -11.5364      1.00000
    176     -11.4096      1.00000
    177     -11.3518      1.00000
    178     -11.0944      1.00000
    179     -11.0660      1.00000
    180     -10.9775      1.00000
    181     -10.7114      1.00000
    182     -10.4773      1.00000
    183     -10.4148      1.00000
    184     -10.3693      1.00000
    185     -10.3443      1.00000
    186     -10.1759      1.00000
    187     -10.0941      1.00000
    188     -10.0115      1.00000
    189      -9.8501      1.00000
    190      -9.7509      1.00000
    191      -9.6780      1.00000
    192      -9.6339      1.00000
    193      -9.5964      1.00000
    194      -9.5330      1.00000
    195      -9.4283      1.00000
    196      -9.3581      1.00000
    197      -9.2962      1.00000
    198      -9.2457      1.00000
    199      -9.1131      1.00000
    200      -9.0436      1.00000
    201      -8.9668      1.00000
    202      -8.8726      1.00000
    203      -8.8417      1.00000
    204      -8.7719      1.00000
    205      -8.7041      1.00000
    206      -8.6426      1.00000
    207      -8.5942      1.00000
    208      -8.5752      1.00000
    209      -8.4304      1.00000
    210      -8.3766      1.00000
    211      -8.3036      1.00000
    212      -8.2465      1.00000
    213      -8.2227      1.00000
    214      -8.2033      1.00000
    215      -8.1185      1.00000
    216      -8.0043      1.00000
    217      -7.9484      1.00000
    218      -7.9393      1.00000
    219      -7.8932      1.00000
    220      -7.8247      1.00000
    221      -7.8049      1.00000
    222      -7.7008      1.00000
    223      -7.6583      1.00000
    224      -7.5615      1.00000
    225      -7.4954      1.00000
    226      -7.4544      1.00000
    227      -7.4044      1.00000
    228      -7.3476      1.00000
    229      -7.2783      1.00000
    230      -7.1949      1.00000
    231      -7.1705      1.00000
    232      -7.1343      1.00000
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    234      -7.0377      1.00000
    235      -6.9768      1.00000
    236      -6.9517      1.00000
    237      -6.8878      1.00000
    238      -6.8231      1.00000
    239      -6.7778      1.00000
    240      -6.6738      1.00000
    241      -6.6390      1.00000
    242      -6.5714      1.00000
    243      -6.5130      1.00000
    244      -6.4688      1.00000
    245      -6.4073      1.00000
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    248      -6.3251      1.00000
    249      -6.2894      1.00000
    250      -6.2608      1.00000
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    252      -6.1575      1.00000
    253      -6.1317      1.00000
    254      -6.1004      1.00000
    255      -6.0631      1.00000
    256      -6.0320      1.00000
    257      -6.0223      1.00000
    258      -5.9981      1.00000
    259      -5.9664      1.00000
    260      -5.9277      1.00000
    261      -5.8346      1.00000
    262      -5.8137      1.00000
    263      -5.7946      1.00000
    264      -5.7761      1.00000
    265      -5.7094      1.00000
    266      -5.6600      1.00000
    267      -5.6262      1.00000
    268      -5.6049      1.00000
    269      -5.5880      1.00000
    270      -5.5626      1.00000
    271      -5.5468      1.00000
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    274      -5.4607      1.00000
    275      -5.4287      1.00000
    276      -5.4111      1.00000
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    280      -5.3219      1.00000
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    300      -4.7740      1.00000
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    406       5.9188      0.00000
    407       6.0217      0.00000
    408       6.0380      0.00000
    409       6.0748      0.00000
    410       6.1420      0.00000
    411       6.2042      0.00000
    412       6.2124      0.00000
    413       6.2709      0.00000
    414       6.3133      0.00000
    415       6.4237      0.00000
    416       6.4606      0.00000
    417       6.5086      0.00000
    418       6.5680      0.00000
    419       6.5984      0.00000
    420       6.6792      0.00000
    421       6.6931      0.00000
    422       6.7217      0.00000
    423       6.7675      0.00000
    424       6.7890      0.00000
    425       6.8051      0.00000
    426       6.8281      0.00000
    427       6.8769      0.00000
    428       6.9545      0.00000
    429       6.9902      0.00000
    430       7.0453      0.00000
    431       7.0682      0.00000
    432       7.1187      0.00000
    433       7.1393      0.00000
    434       7.1903      0.00000
    435       7.2059      0.00000
    436       7.2134      0.00000
    437       7.2862      0.00000
    438       7.3129      0.00000
    439       7.3365      0.00000
    440       7.3660      0.00000
    441       7.4026      0.00000
    442       7.4627      0.00000
    443       7.4801      0.00000
    444       7.5232      0.00000
    445       7.5857      0.00000
    446       7.6120      0.00000
    447       7.6210      0.00000
    448       7.6407      0.00000
    449       7.6610      0.00000
    450       7.7001      0.00000
    451       7.7315      0.00000
    452       7.7494      0.00000
    453       7.7817      0.00000
    454       7.8151      0.00000
    455       7.8574      0.00000
    456       7.8773      0.00000
    457       7.8883      0.00000
    458       7.9116      0.00000
    459       7.9186      0.00000
    460       7.9432      0.00000
    461       7.9775      0.00000
    462       8.0109      0.00000
    463       8.0474      0.00000
    464       8.0718      0.00000
    465       8.1038      0.00000
    466       8.1451      0.00000
    467       8.1617      0.00000
    468       8.1942      0.00000
    469       8.2224      0.00000
    470       8.2579      0.00000
    471       8.2664      0.00000
    472       8.3186      0.00000
    473       8.3478      0.00000
    474       8.3722      0.00000
    475       8.4074      0.00000
    476       8.4300      0.00000
    477       8.4469      0.00000
    478       8.4853      0.00000
    479       8.5041      0.00000
    480       8.5288      0.00000
    481       8.5464      0.00000
    482       8.5757      0.00000
    483       8.5927      0.00000
    484       8.6389      0.00000
    485       8.6625      0.00000
    486       8.6890      0.00000
    487       8.7891      0.00000
    488       8.7942      0.00000
    489       8.8184      0.00000
    490       8.8694      0.00000
    491       8.8822      0.00000
    492       8.9416      0.00000
    493       8.9563      0.00000
    494       8.9842      0.00000
    495       9.0219      0.00000
    496       9.0463      0.00000
    497       9.0831      0.00000
    498       9.1168      0.00000
    499       9.1235      0.00000
    500       9.1639      0.00000
    501       9.1856      0.00000
    502       9.2449      0.00000
    503       9.2906      0.00000
    504       9.3546      0.00000
    505       9.3597      0.00000
    506       9.3735      0.00000
    507       9.4163      0.00000
    508       9.4698      0.00000
    509       9.5001      0.00000
    510       9.5356      0.00000
    511       9.5493      0.00000
    512       9.5934      0.00000
    513       9.6589      0.00000
    514       9.6768      0.00000
    515       9.7045      0.00000
    516       9.7377      0.00000
    517       9.7804      0.00000
    518       9.7824      0.00000
    519       9.8454      0.00000
    520       9.8900      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
-79.913  16.315 -16.473   0.154  -0.013  -0.069   0.135  -0.012
 16.315   3.734  -6.555  -0.022   0.002   0.008  -0.020   0.003
-16.473  -6.555  15.574   0.030  -0.009  -0.025   0.012  -0.002
  0.154  -0.022   0.030 -74.132  -0.004  -0.008 -64.608   0.002
 -0.013   0.002  -0.009  -0.004 -74.161   0.011   0.002 -64.653
 -0.069   0.008  -0.025  -0.008   0.011 -74.116  -0.003   0.011
  0.135  -0.020   0.012 -64.608   0.002  -0.003 -56.361   0.006
 -0.012   0.003  -0.002   0.002 -64.653   0.011   0.006 -56.415
 -0.061   0.008  -0.012  -0.003   0.011 -64.614   0.001   0.011
  0.085  -0.015  -0.002   7.927  -0.048  -0.042   4.430  -0.054
 -0.013   0.002   0.020  -0.048   8.096  -0.008  -0.054   4.621
 -0.035   0.014   0.014  -0.042  -0.008   8.113  -0.046  -0.011
 -0.004   0.021  -0.012  -0.056  -0.004   0.120  -0.050  -0.004
  0.001   0.024  -0.015  -0.013   0.120  -0.004  -0.011   0.105
 -0.029  -0.023   0.015  -0.073  -0.008   0.028  -0.064  -0.006
  0.013   0.005  -0.000  -0.004  -0.045  -0.007  -0.004  -0.038
 -0.002  -0.045   0.034  -0.128   0.003  -0.038  -0.112   0.003
  0.047  -0.008  -0.079   0.031  -0.002  -0.091   0.030  -0.001
  0.051  -0.010  -0.094   0.005  -0.090  -0.002   0.006  -0.081
 -0.032   0.008   0.104   0.051   0.010  -0.019   0.046   0.010
  0.004  -0.001  -0.031  -0.002   0.033   0.007  -0.001   0.030
 -0.093   0.020   0.169   0.088   0.001   0.035   0.079   0.000
 -0.078  -0.032   0.031  -0.013   0.006   0.052  -0.007   0.007
 -0.090  -0.038   0.038  -0.003   0.051   0.006  -0.001   0.041
  0.082   0.042  -0.046  -0.024  -0.015   0.012  -0.019  -0.014
 -0.018  -0.013   0.012   0.006  -0.026  -0.011   0.007  -0.021
  0.168   0.067  -0.073  -0.040  -0.004  -0.034  -0.031  -0.005
 -0.004   0.001   0.013  -0.037  -0.003   0.009  -0.026  -0.002
 -0.005  -0.001   0.013   0.008   0.010   0.012   0.006   0.007
 -0.002   0.001   0.007  -0.032   0.011  -0.005  -0.023   0.007
  0.003   0.001  -0.006  -0.016  -0.021  -0.005  -0.011  -0.015
  0.001   0.000  -0.003  -0.005   0.004  -0.009  -0.003   0.003
  0.003   0.001  -0.006  -0.019  -0.022   0.002  -0.014  -0.015
  0.008   0.001  -0.019  -0.019  -0.003  -0.027  -0.013  -0.002
  0.007   0.002  -0.008   0.052   0.008  -0.001   0.059   0.007
  0.009   0.006  -0.000  -0.017  -0.007  -0.010  -0.017  -0.011
  0.004   0.001  -0.006   0.052  -0.004   0.006   0.056  -0.010
 -0.004  -0.004  -0.001   0.025   0.030   0.010   0.026   0.035
 -0.002  -0.002  -0.000   0.006  -0.008   0.017   0.007  -0.009
 -0.006  -0.005  -0.001   0.030   0.019  -0.002   0.032   0.027
 -0.014  -0.009   0.000   0.027   0.006   0.023   0.030   0.006
 pseudopotential strength for first ion, spin component:           2
-79.913  16.315 -16.474   0.153  -0.013  -0.068   0.135  -0.012
 16.315   3.734  -6.553  -0.022   0.002   0.008  -0.019   0.003
-16.474  -6.553  15.582   0.029  -0.009  -0.024   0.012  -0.002
  0.153  -0.022   0.029 -74.136  -0.004  -0.009 -64.611   0.002
 -0.013   0.002  -0.009  -0.004 -74.163   0.010   0.002 -64.654
 -0.068   0.008  -0.024  -0.009   0.010 -74.117  -0.003   0.010
  0.135  -0.019   0.012 -64.611   0.002  -0.003 -56.364   0.006
 -0.012   0.003  -0.002   0.002 -64.654   0.010   0.006 -56.417
 -0.060   0.007  -0.011  -0.003   0.010 -64.615   0.000   0.010
  0.084  -0.015  -0.004   7.926  -0.047  -0.044   4.430  -0.053
 -0.013   0.002   0.020  -0.047   8.095  -0.010  -0.053   4.620
 -0.034   0.014   0.014  -0.044  -0.010   8.109  -0.048  -0.013
 -0.005   0.022  -0.013  -0.055  -0.003   0.120  -0.049  -0.004
  0.001   0.024  -0.014  -0.013   0.120  -0.003  -0.012   0.105
 -0.028  -0.023   0.015  -0.073  -0.008   0.028  -0.064  -0.006
  0.012   0.006  -0.002  -0.003  -0.045  -0.007  -0.004  -0.038
 -0.001  -0.044   0.032  -0.127   0.003  -0.038  -0.111   0.003
  0.049  -0.009  -0.080   0.029  -0.003  -0.092   0.028  -0.002
  0.050  -0.009  -0.095   0.005  -0.090  -0.003   0.007  -0.081
 -0.033   0.008   0.104   0.051   0.010  -0.018   0.046   0.010
  0.006  -0.001  -0.032  -0.003   0.032   0.007  -0.002   0.030
 -0.093   0.019   0.168   0.086   0.001   0.035   0.078   0.000
 -0.081  -0.032   0.030  -0.011   0.007   0.053  -0.005   0.007
 -0.089  -0.038   0.037  -0.004   0.051   0.007  -0.002   0.041
  0.082   0.042  -0.045  -0.023  -0.015   0.012  -0.018  -0.014
 -0.020  -0.013   0.012   0.007  -0.025  -0.011   0.007  -0.020
  0.166   0.067  -0.071  -0.038  -0.004  -0.034  -0.030  -0.004
 -0.004   0.001   0.014  -0.036  -0.003   0.010  -0.025  -0.002
 -0.005  -0.001   0.014   0.009   0.010   0.012   0.007   0.007
 -0.003   0.001   0.007  -0.032   0.011  -0.005  -0.023   0.007
  0.003   0.001  -0.006  -0.016  -0.021  -0.005  -0.011  -0.015
  0.001   0.000  -0.003  -0.005   0.005  -0.009  -0.003   0.003
  0.003   0.001  -0.006  -0.019  -0.021   0.003  -0.013  -0.015
  0.008   0.001  -0.020  -0.019  -0.002  -0.027  -0.013  -0.002
  0.007   0.002  -0.008   0.048   0.006  -0.003   0.055   0.006
  0.009   0.007   0.000  -0.017  -0.007  -0.012  -0.017  -0.011
  0.005   0.001  -0.006   0.050  -0.004   0.006   0.055  -0.011
 -0.004  -0.004  -0.002   0.023   0.030   0.010   0.026   0.035
 -0.002  -0.002  -0.000   0.006  -0.007   0.017   0.007  -0.008
 -0.006  -0.005  -0.002   0.027   0.018  -0.003   0.030   0.026
 -0.013  -0.009  -0.000   0.025   0.006   0.025   0.029   0.005
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.002   0.004   0.002   0.000  -0.000  -0.003  -0.000   0.001   0.000   0.000   0.000  -0.001  -0.001   0.001  -0.000
  0.002   0.962   0.003  -0.327   0.099   0.139   0.350  -0.108  -0.152  -0.009   0.003   0.003  -0.176  -0.205   0.232  -0.064
  0.004   0.003   0.000  -0.001   0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.001   0.001  -0.001   0.000
  0.002  -0.327  -0.001   4.128   0.445   0.373  -2.300  -0.478  -0.401   0.055   0.011   0.009  -0.153  -0.077  -0.004  -0.074
  0.000   0.099   0.000   0.445   2.332   0.142  -0.477  -0.373  -0.153   0.011   0.011   0.003  -0.042   0.038   0.043   0.004
 -0.000   0.139   0.001   0.373   0.142   2.399  -0.400  -0.153  -0.446   0.009   0.003   0.013   0.057  -0.013  -0.017   0.038
 -0.003   0.350   0.001  -2.300  -0.477  -0.400   2.488   0.512   0.429  -0.059  -0.012  -0.010   0.167   0.083   0.005   0.081
 -0.000  -0.108  -0.000  -0.478  -0.373  -0.153   0.512   0.421   0.165  -0.012  -0.010  -0.004   0.046  -0.042  -0.046  -0.004
  0.001  -0.152  -0.001  -0.401  -0.153  -0.446   0.429   0.165   0.502  -0.010  -0.004  -0.012  -0.062   0.015   0.018  -0.042
  0.000  -0.009  -0.000   0.055   0.011   0.009  -0.059  -0.012  -0.010   0.001   0.000   0.000  -0.005  -0.002  -0.001  -0.003
  0.000   0.003   0.000   0.011   0.011   0.003  -0.012  -0.010  -0.004   0.000   0.000   0.000  -0.002   0.002   0.001   0.000
  0.000   0.003   0.000   0.009   0.003   0.013  -0.010  -0.004  -0.012   0.000   0.000   0.000   0.002  -0.001  -0.001   0.001
 -0.001  -0.176   0.001  -0.153  -0.042   0.057   0.167   0.046  -0.062  -0.005  -0.002   0.002   2.001  -0.027   0.032  -0.007
 -0.001  -0.205   0.001  -0.077   0.038  -0.013   0.083  -0.042   0.015  -0.002   0.002  -0.001  -0.027   1.990   0.043  -0.006
  0.001   0.232  -0.001  -0.004   0.043  -0.017   0.005  -0.046   0.018  -0.001   0.001  -0.001   0.032   0.043   1.969   0.013
 -0.000  -0.064   0.000  -0.074   0.004   0.038   0.081  -0.004  -0.042  -0.003   0.000   0.001  -0.007  -0.006   0.013   2.003
  0.002   0.373  -0.002  -0.059   0.017   0.005   0.066  -0.018  -0.006  -0.003   0.000   0.001   0.045   0.063  -0.073   0.016
 -0.001   0.043   0.000   0.064   0.021   0.007  -0.069  -0.023  -0.008   0.002   0.001   0.000  -0.022   0.005  -0.007  -0.001
 -0.001   0.050   0.000   0.016   0.002   0.018  -0.017  -0.002  -0.020   0.000  -0.000   0.000   0.005  -0.017  -0.012  -0.001
  0.001  -0.058  -0.000   0.043   0.002  -0.012  -0.047  -0.002   0.013   0.001   0.000  -0.000  -0.007  -0.012  -0.006  -0.003
 -0.000   0.016   0.000   0.027   0.016   0.012  -0.029  -0.018  -0.014   0.001   0.000   0.000  -0.001  -0.001  -0.003  -0.012
  0.001  -0.099  -0.001   0.094   0.004  -0.006  -0.103  -0.005   0.006   0.002   0.000  -0.000  -0.009  -0.015   0.016  -0.002
 -0.000   0.006   0.000   0.009   0.003   0.002  -0.010  -0.003  -0.002   0.000   0.000   0.000  -0.001   0.001  -0.001  -0.000
 -0.000   0.007   0.000   0.002   0.000   0.003  -0.002  -0.000  -0.003   0.000   0.000   0.000   0.001  -0.000  -0.001  -0.000
  0.000  -0.008  -0.000   0.006   0.000  -0.002  -0.007  -0.000   0.002   0.000   0.000  -0.000  -0.001  -0.001   0.001  -0.000
 -0.000   0.002   0.000   0.004   0.002   0.002  -0.004  -0.002  -0.002   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.014  -0.000   0.013   0.001  -0.001  -0.014  -0.001   0.001   0.000   0.000  -0.000  -0.001  -0.002   0.002  -0.000
  0.001  -0.032  -0.000   0.095   0.012  -0.001  -0.090  -0.012  -0.003   0.002   0.000   0.000  -0.008  -0.007   0.007  -0.001
  0.001  -0.010  -0.000  -0.027  -0.018  -0.022   0.028   0.016   0.019  -0.001  -0.000  -0.000  -0.005  -0.003   0.003  -0.003
  0.000  -0.019  -0.000   0.076  -0.004   0.011  -0.073  -0.001  -0.010   0.002  -0.000   0.000  -0.002  -0.006   0.001   0.000
 -0.000   0.000   0.000   0.048   0.028   0.013  -0.048  -0.024  -0.013   0.001   0.001   0.000   0.000   0.003  -0.004   0.003
 -0.000   0.001   0.000   0.010  -0.002   0.010  -0.009   0.001  -0.009   0.000  -0.000   0.000   0.002   0.002  -0.004  -0.005
 -0.001  -0.007  -0.000   0.053   0.033   0.007  -0.052  -0.026  -0.008   0.001   0.001   0.000  -0.000   0.004   0.001  -0.007
 -0.002   0.009   0.000   0.048   0.012   0.045  -0.045  -0.013  -0.037   0.001   0.000   0.001   0.007   0.002  -0.000  -0.001
  0.000  -0.001  -0.000   0.009   0.001  -0.001  -0.006  -0.001  -0.000   0.000   0.000   0.000  -0.001  -0.000   0.000   0.000
  0.000  -0.001  -0.000  -0.002  -0.002  -0.003   0.002   0.001   0.001  -0.000  -0.000  -0.000  -0.001  -0.001   0.000   0.002
  0.000  -0.001  -0.000   0.007  -0.002   0.001  -0.005  -0.000  -0.001   0.000   0.000   0.000   0.000  -0.001   0.002   0.000
 -0.000   0.000  -0.000   0.004   0.003   0.001  -0.003  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.001  -0.001   0.001
 -0.000   0.000   0.000   0.001  -0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000  -0.001  -0.001
 -0.000  -0.000  -0.000   0.005   0.004   0.000  -0.004  -0.001  -0.001   0.000   0.000   0.000   0.000  -0.002   0.000  -0.001
 -0.000   0.001   0.000   0.005   0.001   0.005  -0.003  -0.001  -0.002   0.000   0.000   0.000  -0.002   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.012  -0.000   0.013   0.003   0.001  -0.014  -0.004  -0.002   0.000   0.000   0.000   0.004  -0.001  -0.001   0.003
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.013  -0.000   0.016   0.004   0.002  -0.018  -0.004  -0.002   0.000   0.000   0.000   0.005  -0.001  -0.001   0.003
  0.000   0.003  -0.000   0.004   0.001  -0.000  -0.004  -0.001  -0.000   0.000   0.000  -0.000   0.001   0.001   0.000   0.001
  0.000   0.001  -0.000   0.002  -0.000  -0.001  -0.002  -0.000   0.001   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000
  0.000  -0.014   0.000  -0.018  -0.004  -0.002   0.019   0.005   0.002  -0.001  -0.000  -0.000  -0.005   0.001   0.001  -0.003
 -0.000  -0.004   0.000  -0.004  -0.001  -0.000   0.005   0.001   0.000  -0.000  -0.000  -0.000  -0.001  -0.001  -0.000  -0.001
 -0.000  -0.002   0.000  -0.002  -0.000   0.001   0.002   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.004  -0.000   0.005   0.001   0.001  -0.005  -0.001  -0.001   0.000   0.000   0.000   0.001  -0.000  -0.000   0.001
 -0.000  -0.001   0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000   0.000
 -0.000  -0.001   0.000  -0.001   0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.003  -0.000   0.003   0.001   0.000  -0.003  -0.001  -0.000   0.000   0.000   0.000   0.001   0.000  -0.000   0.000
  0.000   0.003  -0.000   0.003   0.001   0.000  -0.003  -0.001  -0.000   0.000   0.000   0.000   0.001   0.001  -0.001   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.001  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0046: real time      0.0046
    FORNL :  cpu time      0.2721: real time      0.2728
    STRESS:  cpu time      2.8922: real time      2.8991
    FORCOR:  cpu time      0.4249: real time      0.4259
    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  1018.92839  1018.92839  1018.92839
  Ewald    1519.93787 -1361.27739 -6672.19784 -1208.71981   719.06621 -1683.24243
  Hartree 24272.89386 21704.75828 17254.13211 -1144.24573   558.27214 -1727.47641
  E(xc)   -4578.86256 -4578.83351 -4577.35624    -0.09024     0.10991    -0.29851
  Local  -41208.19812-35740.72559-26003.30815  2354.96074 -1269.72413  3414.02661
  n-local   453.28150   437.98783   419.50448     2.53869    -1.47151     1.97115
  augment  3756.22552  3749.40989  3757.93550    -1.06923    -1.81017    -1.02619
  Kinetic 14766.30838 14770.24464 14802.46964    -3.36622    -4.44640    -3.96501
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.51483     0.49253     0.10790     0.00821    -0.00396    -0.01078
  in kB       0.36717     0.35127     0.07695     0.00585    -0.00282    -0.00769
  external pressure =        0.27 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2246.52
      direct lattice vectors                 reciprocal lattice vectors
    13.989095940  0.086102943  0.163094700     0.071236627  0.041937779 -0.000901185
    -6.914203884 11.743182660 -0.068310910    -0.000522323  0.084848295  0.000007020
     0.172438904 -0.000066025 13.627836012    -0.000855161 -0.000076591  0.073390042

  length of vectors
    13.990311606 13.627663802 13.628926941     0.082669502  0.084849903  0.073395064


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.487E+03 0.125E+03 -.990E+03   0.487E+03 -.114E+03 0.989E+03   0.371E+00 -.113E+02 0.339E+00
   0.247E+03 -.364E+02 0.295E+03   -.245E+03 0.403E+02 -.288E+03   -.220E+01 -.389E+01 -.691E+01
   -.966E+01 -.283E+03 -.244E+03   0.108E+02 0.292E+03 0.251E+03   -.120E+01 -.903E+01 -.695E+01
   -.102E+03 -.228E+03 0.192E+03   0.105E+03 0.233E+03 -.191E+03   -.265E+01 -.430E+01 -.828E+00
   0.871E+03 0.604E+03 0.272E+02   -.878E+03 -.611E+03 -.332E+02   0.683E+01 0.750E+01 0.604E+01
   -.524E+02 -.251E+03 -.303E+03   0.498E+02 0.251E+03 0.303E+03   0.256E+01 -.235E+00 -.681E+00
   0.352E+03 0.642E+02 -.219E+03   -.343E+03 -.723E+02 0.216E+03   -.968E+01 0.810E+01 0.301E+01
   -.244E+02 0.301E+03 0.336E+03   0.158E+02 -.294E+03 -.329E+03   0.864E+01 -.679E+01 -.750E+01
   -.366E+02 0.359E+03 0.249E+03   0.365E+02 -.359E+03 -.247E+03   0.727E-01 -.678E+00 -.215E+01
   -.201E+03 -.147E+03 0.139E+03   0.200E+03 0.139E+03 -.141E+03   0.411E+00 0.811E+01 0.150E+01
   0.386E+02 0.256E+03 0.236E+03   -.289E+02 -.260E+03 -.231E+03   -.970E+01 0.410E+01 -.429E+01
   -.264E+03 0.183E+02 -.285E+03   0.262E+03 -.229E+02 0.278E+03   0.153E+01 0.461E+01 0.696E+01
   0.567E+01 -.255E+03 -.158E+03   -.956E+01 0.253E+03 0.162E+03   0.388E+01 0.194E+01 -.395E+01
   -.504E+02 0.247E+03 0.255E+03   0.450E+02 -.244E+03 -.253E+03   0.534E+01 -.363E+01 -.182E+01
   -.225E+03 -.230E+03 0.218E+03   0.224E+03 0.225E+03 -.221E+03   0.173E+01 0.483E+01 0.339E+01
   -.239E+02 0.269E+03 0.377E+03   0.276E+02 -.273E+03 -.377E+03   -.370E+01 0.396E+01 -.146E-01
   -.171E+03 0.219E+02 -.244E+03   0.170E+03 -.232E+02 0.247E+03   0.235E+00 0.126E+01 -.337E+01
   -.350E+03 0.103E+03 -.245E+03   0.351E+03 -.106E+03 0.237E+03   -.999E+00 0.324E+01 0.829E+01
   0.233E+03 -.627E+01 0.214E+03   -.233E+03 0.908E+01 -.205E+03   0.410E+00 -.281E+01 -.850E+01
   0.260E+03 -.820E+02 0.115E+03   -.258E+03 0.873E+02 -.122E+03   -.183E+01 -.529E+01 0.644E+01
   -.147E+02 -.270E+03 -.265E+03   0.390E+01 0.270E+03 0.265E+03   0.108E+02 0.841E+00 -.143E+00
   0.171E+03 0.192E+03 -.168E+03   -.174E+03 -.184E+03 0.171E+03   0.279E+01 -.779E+01 -.337E+01
   -.380E+02 -.282E+03 -.239E+03   0.405E+02 0.283E+03 0.233E+03   -.249E+01 -.861E+00 0.548E+01
   0.115E+03 0.171E+02 -.793E+02   -.116E+03 -.119E+02 0.786E+02   0.565E+00 -.543E+01 0.795E+00
   0.557E+02 0.148E+03 -.367E+02   -.528E+02 -.154E+03 0.339E+02   -.302E+01 0.567E+01 0.296E+01
   -.777E+02 -.189E+03 -.603E+02   0.801E+02 0.184E+03 0.611E+02   -.252E+01 0.485E+01 -.945E+00
   0.598E+02 -.806E+02 0.114E+03   -.607E+02 0.807E+02 -.112E+03   0.904E+00 -.169E+00 -.203E+01
   0.737E+02 -.114E+03 0.137E+03   -.732E+02 0.115E+03 -.142E+03   -.522E+00 -.109E+01 0.562E+01
   -.589E+02 0.601E+02 -.120E+03   0.609E+02 -.584E+02 0.125E+03   -.201E+01 -.174E+01 -.584E+01
   -.116E+03 0.970E+02 -.108E+03   0.116E+03 -.958E+02 0.106E+03   0.480E+00 -.130E+01 0.240E+01
   -.645E+02 0.104E+03 -.107E+03   0.643E+02 -.105E+03 0.105E+03   0.182E+00 0.108E+01 0.201E+01
   0.964E+02 0.715E+02 0.857E+02   -.101E+03 -.713E+02 -.824E+02   0.515E+01 -.159E+00 -.341E+01
   -.103E+03 -.454E+02 0.932E+02   0.994E+02 0.490E+02 -.909E+02   0.330E+01 -.375E+01 -.242E+01
   -.118E+03 -.282E+02 0.907E+02   0.123E+03 0.261E+02 -.897E+02   -.526E+01 0.219E+01 -.112E+01
   -.110E+03 -.491E+02 0.104E+03   0.111E+03 0.503E+02 -.104E+03   -.607E+00 -.124E+01 0.225E+00
   0.705E+02 -.693E+02 0.111E+03   -.703E+02 0.635E+02 -.116E+03   -.277E+00 0.609E+01 0.491E+01
   0.969E+02 0.677E+02 -.555E+02   -.957E+02 -.682E+02 0.599E+02   -.133E+01 0.503E+00 -.458E+01
   -.916E+02 0.213E+03 -.180E+03   0.126E+03 -.216E+03 0.186E+03   -.349E+02 0.269E+01 -.592E+01
   -.172E+03 0.217E+03 -.698E+02   0.187E+03 -.233E+03 0.629E+02   -.145E+02 0.159E+02 0.693E+01
   0.824E+02 -.167E+03 -.316E+03   -.651E+02 0.176E+03 0.342E+03   -.173E+02 -.918E+01 -.266E+02
   -.126E+03 -.152E+03 0.346E+03   0.151E+03 0.149E+03 -.368E+03   -.249E+02 0.354E+01 0.217E+02
   0.195E+03 0.456E+02 0.335E+03   -.191E+03 -.357E+02 -.363E+03   -.440E+01 -.997E+01 0.286E+02
   -.601E+02 -.438E+02 -.298E+03   0.822E+02 0.590E+02 0.324E+03   -.222E+02 -.153E+02 -.258E+02
   -.100E+03 -.113E+03 0.279E+03   0.130E+03 0.946E+02 -.291E+03   -.302E+02 0.180E+02 0.122E+02
   -.875E+02 -.253E+03 -.231E+03   0.997E+02 0.272E+03 0.236E+03   -.123E+02 -.192E+02 -.506E+01
   0.181E+03 -.199E+03 0.121E+03   -.199E+03 0.215E+03 -.119E+03   0.178E+02 -.161E+02 -.202E+01
   0.156E+03 -.213E+03 0.165E+03   -.170E+03 0.233E+03 -.164E+03   0.140E+02 -.199E+02 -.846E+00
   -.129E+03 -.224E+03 -.412E+03   0.119E+03 0.213E+03 0.448E+03   0.950E+01 0.114E+02 -.363E+02
   -.767E+02 -.154E+03 0.369E+03   0.974E+02 0.141E+03 -.392E+03   -.208E+02 0.127E+02 0.229E+02
   0.920E+02 0.111E+03 -.337E+03   -.113E+03 -.968E+02 0.361E+03   0.208E+02 -.141E+02 -.239E+02
   -.603E+02 0.164E+03 0.270E+03   0.352E+02 -.178E+03 -.288E+03   0.252E+02 0.144E+02 0.175E+02
   0.320E+02 0.129E+03 -.367E+03   -.511E+02 -.120E+03 0.394E+03   0.192E+02 -.907E+01 -.271E+02
   -.160E+03 0.175E+03 0.339E+03   0.155E+03 -.189E+03 -.365E+03   0.510E+01 0.138E+02 0.254E+02
   0.105E+03 0.138E+03 -.331E+03   -.123E+03 -.128E+03 0.355E+03   0.184E+02 -.107E+02 -.243E+02
   -.458E+02 0.154E+03 0.341E+03   0.257E+02 -.167E+03 -.367E+03   0.201E+02 0.131E+02 0.259E+02
   0.762E+00 -.265E+03 0.622E+01   -.123E+02 0.276E+03 -.335E+01   0.116E+02 -.106E+02 -.287E+01
   -.879E+02 -.155E+03 -.178E+03   0.857E+02 0.159E+03 0.191E+03   0.220E+01 -.418E+01 -.122E+02
   0.402E+03 -.714E+02 0.183E+03   -.433E+03 0.594E+02 -.192E+03   0.305E+02 0.121E+02 0.838E+01
   -.116E+03 0.370E+03 -.207E+02   0.139E+03 -.387E+03 0.337E+02   -.239E+02 0.171E+02 -.130E+02
   -.339E+03 -.407E+03 0.689E+02   0.348E+03 0.442E+03 -.704E+02   -.920E+01 -.358E+02 0.154E+01
   0.297E+03 0.163E+03 0.173E+03   -.320E+03 -.195E+03 -.177E+03   0.229E+02 0.320E+02 0.398E+01
   -.176E+03 0.234E+03 0.105E+03   0.214E+03 -.239E+03 -.110E+03   -.378E+02 0.584E+01 0.426E+01
   0.411E+03 -.318E+02 -.203E+03   -.430E+03 0.311E+02 0.219E+03   0.191E+02 0.684E+00 -.156E+02
   -.516E+02 0.418E+03 -.886E+02   0.720E+02 -.437E+03 0.111E+03   -.205E+02 0.183E+02 -.222E+02
   -.629E+01 -.364E+03 0.138E+03   -.117E+02 0.380E+03 -.163E+03   0.180E+02 -.160E+02 0.254E+02
   -.362E+03 0.721E+02 -.229E+02   0.389E+03 -.572E+02 0.112E+02   -.272E+02 -.150E+02 0.117E+02
   0.133E+03 -.396E+03 0.458E+02   -.164E+03 0.413E+03 -.578E+02   0.304E+02 -.168E+02 0.120E+02
   0.722E+02 -.332E+03 0.775E+02   -.990E+02 0.345E+03 -.976E+02   0.268E+02 -.133E+02 0.201E+02
   -.285E+03 -.116E+03 -.222E+03   0.301E+03 0.147E+03 0.234E+03   -.160E+02 -.319E+02 -.126E+02
   -.382E+03 0.273E+02 -.462E+02   0.409E+03 -.719E+01 0.376E+02   -.265E+02 -.202E+02 0.862E+01
   0.290E+03 0.908E+02 -.142E+03   -.276E+03 -.103E+03 0.151E+03   -.140E+02 0.121E+02 -.930E+01
   0.492E+02 0.212E+03 0.102E+03   -.474E+02 -.217E+03 -.109E+03   -.184E+01 0.509E+01 0.757E+01
   0.237E+02 0.183E+03 0.146E+03   -.432E+02 -.173E+03 -.144E+03   0.196E+02 -.946E+01 -.205E+01
   -.797E+02 -.236E+03 -.429E+03   0.893E+02 0.245E+03 0.452E+03   -.961E+01 -.870E+01 -.234E+02
   -.816E+02 -.252E+03 -.426E+03   0.840E+02 0.263E+03 0.446E+03   -.234E+01 -.113E+02 -.205E+02
   0.165E+03 0.135E+03 -.322E+03   -.192E+03 -.118E+03 0.345E+03   0.267E+02 -.173E+02 -.229E+02
   0.246E+02 0.121E+03 0.340E+03   -.479E+02 -.126E+03 -.367E+03   0.233E+02 0.440E+01 0.265E+02
   0.450E+01 -.217E+03 0.392E+03   0.673E+00 0.214E+03 -.424E+03   -.521E+01 0.298E+01 0.318E+02
   0.155E+03 0.381E+03 -.244E+03   -.161E+03 -.379E+03 0.269E+03   0.610E+01 -.205E+01 -.256E+02
   0.600E+02 0.316E+03 0.371E+03   -.636E+02 -.330E+03 -.389E+03   0.369E+01 0.139E+02 0.182E+02
   0.288E+03 0.438E+01 -.292E+03   -.297E+03 -.284E+02 0.317E+03   0.883E+01 0.241E+02 -.257E+02
   -.125E+03 -.103E+03 0.341E+03   0.145E+03 0.802E+02 -.365E+03   -.207E+02 0.226E+02 0.238E+02
   -.202E+03 -.170E+03 0.381E+03   0.226E+03 0.164E+03 -.412E+03   -.240E+02 0.627E+01 0.308E+02
   -.180E+02 -.393E+03 -.262E+03   0.423E+02 0.418E+03 0.276E+03   -.244E+02 -.250E+02 -.144E+02
   0.655E+02 0.290E+03 0.500E+03   -.707E+02 -.303E+03 -.525E+03   0.518E+01 0.137E+02 0.257E+02
   0.222E+03 -.243E+02 0.266E+03   -.222E+03 0.500E+02 -.277E+03   -.689E+00 -.258E+02 0.103E+02
   -.170E+03 0.325E+02 -.371E+03   0.170E+03 -.553E+02 0.395E+03   -.165E+00 0.229E+02 -.242E+02
   0.214E+03 -.745E+02 0.290E+03   -.209E+03 0.103E+03 -.301E+03   -.443E+01 -.288E+02 0.110E+02
   0.226E+03 0.749E+02 0.326E+03   -.228E+03 -.618E+02 -.345E+03   0.144E+01 -.132E+02 0.189E+02
   -.192E+03 0.428E+02 -.294E+03   0.185E+03 -.690E+02 0.307E+03   0.670E+01 0.262E+02 -.133E+02
   -.261E+03 0.620E+02 -.278E+03   0.259E+03 -.853E+02 0.291E+03   0.220E+01 0.233E+02 -.130E+02
   0.119E+03 -.345E+03 -.186E+02   -.121E+03 0.363E+03 0.233E+02   0.187E+01 -.178E+02 -.475E+01
   0.127E+03 -.461E+03 0.783E+01   -.130E+03 0.488E+03 -.107E+02   0.369E+01 -.267E+02 0.291E+01
   0.581E+02 0.181E+03 -.457E+02   -.511E+02 -.186E+03 0.232E+02   -.699E+01 0.594E+01 0.226E+02
   -.817E+02 -.137E+02 -.214E+03   0.745E+02 0.104E+02 0.209E+03   0.727E+01 0.334E+01 0.529E+01
   0.352E+02 0.124E+03 0.588E+01   -.348E+02 -.112E+03 -.331E+02   -.398E+00 -.125E+02 0.273E+02
   0.342E+03 0.303E+03 0.818E+02   -.359E+03 -.315E+03 -.921E+02   0.175E+02 0.120E+02 0.103E+02
   -.302E+03 -.901E+02 -.270E+02   0.319E+03 0.106E+03 0.320E+01   -.170E+02 -.158E+02 0.239E+02
   -.348E+03 -.610E+02 -.314E+02   0.363E+03 0.719E+02 0.672E+01   -.158E+02 -.110E+02 0.248E+02
   0.845E+02 -.116E+03 -.441E+01   -.937E+02 0.104E+03 -.181E+02   0.918E+01 0.119E+02 0.226E+02
   0.307E+03 0.978E+02 0.192E+02   -.327E+03 -.114E+03 0.440E+01   0.196E+02 0.166E+02 -.237E+02
   -.210E+02 0.159E+03 0.189E+02   0.234E+02 -.162E+03 0.747E+01   -.241E+01 0.317E+01 -.264E+02
   0.179E+03 -.154E+03 0.190E+03   -.174E+03 0.168E+03 -.179E+03   -.447E+01 -.137E+02 -.106E+02
   0.297E+03 -.840E+00 0.376E+02   -.325E+03 -.130E+01 -.394E+02   0.282E+02 0.214E+01 0.180E+01
   -.249E+03 0.464E+03 -.825E+02   0.259E+03 -.489E+03 0.918E+02   -.999E+01 0.246E+02 -.929E+01
   -.139E+03 0.450E+03 -.363E+02   0.141E+03 -.473E+03 0.434E+02   -.242E+01 0.232E+02 -.712E+01
   -.184E+03 -.177E+03 0.671E+02   0.198E+03 0.178E+03 -.426E+02   -.134E+02 -.100E+01 -.245E+02
   -.137E+03 -.200E+03 0.645E+02   0.136E+03 0.209E+03 -.410E+02   0.497E+00 -.912E+01 -.236E+02
   -.318E+02 -.394E+02 0.751E+02   0.264E+02 0.218E+02 -.560E+02   0.547E+01 0.177E+02 -.192E+02
 -----------------------------------------------------------------------------------------------
   0.743E+01 0.488E+02 0.738E+01   -.135E-11 -.167E-11 0.853E-13   -.799E+01 -.492E+02 -.671E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.42864      3.94299      7.25285         0.005168      0.023472      0.017202
     -1.20629      2.63317     11.93749        -0.006620     -0.009194     -0.011160
     12.41782      2.78161      1.59656        -0.004765      0.001543     -0.002881
      3.30570      7.84918      7.53055         0.002242      0.000225     -0.005394
      3.21980      2.90857      5.80621         0.006376     -0.002003      0.001850
     -1.23807     10.51571     10.55029         0.005871     -0.000527      0.009434
      5.25563      9.21403      1.65436         0.002749      0.013317     -0.000626
      8.40607      1.47322      2.99332        -0.004649     -0.000736     -0.008499
      8.76394      8.97197     12.41054        -0.006437     -0.004189     -0.009024
     -3.76172     11.52567     12.30747         0.000970     -0.000450     -0.000126
      5.70254      8.96399     12.20098        -0.002885      0.002630      0.002270
      8.39189      9.20807      1.70646         0.000690     -0.002992      0.003000
      1.46324      2.63538      1.61299        -0.011316     -0.014087     -0.006428
     -1.25609      5.26191      7.31642         0.004215      0.003291     -0.002738
      9.90418      4.16977      3.12566         0.004455      0.000028     -0.002719
      5.49309      1.34251      2.78178        -0.000997      0.009194      0.005237
      1.76955      5.20754     10.67381         0.000483      0.001292      0.000525
      8.69513      1.28817      6.05258         0.000496     -0.005169     -0.004813
     -1.30963     10.54868      7.61022         0.000452      0.002510     -0.005442
      5.42112      6.67942      3.34738        -0.002328     -0.001171      0.000546
      1.80931     10.51302     10.70545         0.002183     -0.009610      0.002259
     -2.77196      7.86756     10.35089         0.002534     -0.001586     -0.001770
      8.75293      6.59937      6.24982        -0.004165      0.004973     -0.000333
     -1.26553      5.21301     10.53534         0.000845      0.007024      0.001149
      5.68815      1.29003      5.99382         0.015728      0.014789      0.008985
      5.80744      6.80258      6.58640        -0.002326      0.033088     -0.034831
     -2.83270      7.80829      7.27899         0.017112      0.003159      0.001408
      3.83662      3.97176      2.90129        -0.013074     -0.007216     -0.000535
      3.30531      7.83295     10.69864         0.007674      0.002076      0.005270
     10.28874      4.03303      6.24946        -0.000374     -0.001877     -0.006984
      3.02228      0.05158      1.81082         0.002312     -0.005584      0.002962
      1.82744      5.21223      7.41366        -0.008335      0.002266     -0.001083
      1.79181     10.38885      7.50873        -0.005474     -0.012889     -0.009307
      1.80478      2.48482     12.00029         0.003488     -0.010020     -0.010844
      8.39407      6.61280      3.14508        -0.001115      0.006500      0.004533
      4.30030     11.78895     11.99339        -0.000059     -0.008789     -0.004905
     10.89464      0.20653      1.47964        -0.005404     -0.002088     -0.003943
     12.12260      1.10486      1.61284         0.009172      0.012319      0.011353
     -1.40958      8.92374     10.21428         0.003061     -0.004763      0.002413
      0.11773      5.38844     11.17287         0.009391     -0.003807      0.015656
     -1.72529      6.83944      6.79711         0.002841      0.010822     -0.009782
      2.54828      6.50714      6.92080         0.004291     -0.008269     -0.009647
      7.01926      1.66681      6.62790         0.006992      0.006580      0.010293
      5.28861     10.69379     11.77983         0.004127     -0.002090     -0.016460
      6.74323      9.75045      1.80914         0.013828      0.019843      0.009765
     -5.12578     10.51025     12.36807        -0.002631     -0.001447      0.006398
      8.59935      3.04900      3.09524         0.001478      0.001330     -0.001459
      5.47015      5.69941      7.56661        -0.012904     -0.023085      0.045399
      4.76682      2.90751      2.35702        -0.002251      0.005843     -0.004533
      2.43059      8.94738     11.22539         0.003195     -0.005753      0.008580
      0.34795     10.12754      7.15964        -0.011393     -0.000070     -0.024208
      9.34142      5.06380      6.89874        -0.008106      0.002951      0.010248
      0.31570      2.30311     11.47366        -0.003431     -0.007206     -0.023772
      2.09050      1.17815      2.31819        -0.013828     -0.004315      0.011889
      6.97408      6.34761      2.61995        -0.009172     -0.007263     -0.012310
     11.21361      3.53727      2.22723        -0.001316      0.008261     -0.004512
     -2.33718     11.02563     11.57059        -0.000259     -0.000351      0.001574
     -1.81288      3.81321     11.00188        -0.001995     -0.006178     -0.006838
     11.66428      4.09229      6.94391         0.000050      0.001661      0.008558
      4.82917      7.98140      7.00674         0.009264     -0.003228     -0.011663
     -1.74967     11.68470      6.30540        -0.006498      0.007229      0.001846
      4.75618      8.02766     11.01592        -0.008825     -0.012069      0.000034
      4.80329      8.16971      2.78342         0.008717      0.005798      0.018193
      4.31742      0.09175      2.63694        -0.002658      0.004619      0.015118
     -4.02350      7.71183      6.32792        -0.017572     -0.005574     -0.024599
      2.36194      3.72151     11.30278         0.002176     -0.000716     -0.007234
      2.46849      3.93056      2.26008        -0.003571     -0.008934     -0.002563
      3.02508     11.70658     11.20704        -0.001901     -0.003543     -0.008883
      8.74390      8.08285      3.03674        -0.008371     -0.006124      0.008980
      2.35550     11.63280      6.86102         0.006900      0.012950     -0.004596
      2.67128      4.01326      6.89306         0.003937     -0.014448      0.004810
     -4.11501      8.32721     11.23715        -0.005336      0.002454     -0.000202
      9.66353      0.83243      2.05899        -0.008313      0.001747     -0.010907
     -0.15477      2.89120      2.09913         0.005423      0.001789      0.007227
      0.23392     10.81292     11.16389        -0.005591     -0.007600      0.017477
     -2.22053      6.26969     10.97539         0.006113     -0.007224      0.009555
      0.45493      5.11582      6.80137         0.006887     -0.001461     -0.010047
      2.57737      9.15222      6.92430        -0.013054      0.004470     -0.009350
      4.61501      2.36067      6.62118         0.006752      0.007949      0.006624
      7.29657      8.60640     11.84046         0.013945      0.000684     -0.005034
      4.24113     10.58242      1.97851         0.002631      0.000720      0.017640
      2.59350      1.29166     11.57938        -0.009119     -0.002212     -0.015706
      9.40824      5.70925      2.44782         0.000611     -0.002314     -0.008671
      7.22823      7.28983      6.80683         0.002302      0.002198      0.001179
      7.07194      1.06056      2.21785        -0.005573      0.002549     -0.007256
     -2.31799      9.22624      7.19237        -0.005660      0.007332     -0.006496
      2.79324      6.49144     11.19254        -0.007096     -0.018547      0.012173
      4.39720      5.35701      2.82227        -0.003033      0.018234     -0.012108
     11.86395      1.41340     11.75332         0.009857      0.011468     -0.015265
     -4.54440     10.45918      1.95478         0.010309     -0.007457      0.007936
      9.71151      2.63282      6.46189         0.003784     -0.001317      0.000942
     -1.32065      3.02091     13.45978         0.005191     -0.008569      0.001095
     -1.36906     11.30339      9.11904         0.013566      0.000142     -0.001154
     -1.10114      5.10695      9.03207         0.010065      0.016189     -0.003249
      3.16456      7.77873      9.12391        -0.001064     -0.004248      0.003656
      5.63023      1.58227      4.53002         0.007958      0.020861     -0.012706
      4.86542      8.79605      0.15676         0.007937      0.012504      0.017523
      3.38290      0.36125      0.36542        -0.000655      0.005274      0.004254
     10.50919      4.33639      4.77885         0.002221      0.007985      0.002808
      5.48679      6.50112      5.12579         0.002503     -0.010758      0.024508
     -3.25195      7.41652      8.68721         0.000931     -0.003086     -0.002243
      1.85640      5.15664      8.91289        -0.004335      0.002913      0.011467
      3.63189      3.70469      4.46910         0.002151      0.008745      0.001715
     10.72751      0.09210     13.56870         0.012821     -0.005823      0.001612
      8.78325      8.37137      0.27205        -0.004759     -0.007637      0.007622
      8.57953      0.78724      4.42989         0.000993     -0.005232      0.006846
      2.08219     10.42678      8.98417        -0.018645     -0.015648      0.003794
      1.72920      2.71353     13.49445        -0.011669     -0.017651      0.000476
      8.39080      6.20005      4.62494        -0.009508     -0.011596      0.001973
 -----------------------------------------------------------------------------------
    total drift:                               -0.556178     -0.345549      0.666329


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1003.96187509 eV

  energy  without entropy=    -1003.96187509  energy(sigma->0) =    -1003.96187509
 
 d Force =-0.1219890E-04[-0.911E-04, 0.667E-04]  d Energy = 0.1120727E-03-0.124E-03
 d Force =-0.2938003E+00[-0.294E+00,-0.294E+00]  d Ewald  =-0.2413125E+00-0.525E-01


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


    POTLOK:  cpu time      2.3030: real time      2.3084


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


 stress matrix after NEB project (eV)
      0.51483      0.00637     -0.01078
      0.00821      0.49253     -0.00424
     -0.00868     -0.00396      0.10790
  FORCES: max atom, RMS     0.052540    0.015732
  FORCE total and by dimension    0.164249    0.045399
  Stress total and by dimension    0.720840    0.514827


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


    WAVPRE:  cpu time      0.0188: real time      0.0191
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      44717.83 KBytes
  max/ min on nodes  :       1660.42        992.66

    ORTHCH:  cpu time      0.1691: real time      0.1695
    POTLOK:  cpu time      2.3182: real time      2.3237
    EDDIAG:  cpu time      0.5170: real time      0.5182
     LOOP+:  cpu time     30.9163: real time     30.9920


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




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


    TRIAL :  cpu time      3.2545: real time      3.2622
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2620: real time      3.2697

 eigenvalue-minimisations  :  3510
 total energy-change (2. order) :-0.4284221E-04  (-0.8762502E-04)
 number of electron     771.0000038 magnetization       1.0000001
 augmentation part      164.0907094 magnetization       0.0535269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.91246915
  Ewald energy   TEWEN  =     -6513.32798943
  -Hartree energ DENC   =    -63231.31592013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.07228190
  PAW double counting   =     84675.20151078   -92109.11571352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21630.66539675
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96191639 eV

  energy without entropy =    -1003.96191639  energy(sigma->0) =    -1003.96191639


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




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


    TRIAL :  cpu time      2.2613: real time      2.2667
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.2625: real time      2.2681

 eigenvalue-minimisations  :  2040
 total energy-change (2. order) :-0.1606415E-05  (-0.1605810E-05)
 number of electron     771.0000038 magnetization       1.0000001
 augmentation part      164.0907094 magnetization       0.0535269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.91246915
  Ewald energy   TEWEN  =     -6513.32798943
  -Hartree energ DENC   =    -63231.31592013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.07228190
  PAW double counting   =     84675.20151078   -92109.11571352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21630.66539836
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96191800 eV

  energy without entropy =    -1003.96191800  energy(sigma->0) =    -1003.96191800


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




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


    TRIAL :  cpu time      1.6792: real time      1.6832
    CORREC:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.6806: real time      1.6847

 eigenvalue-minimisations  :  1310
 total energy-change (2. order) :-0.2620218E-06  (-0.2617668E-06)
 number of electron     771.0000038 magnetization       1.0000001
 augmentation part      164.0907094 magnetization       0.0535269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.91246915
  Ewald energy   TEWEN  =     -6513.32798943
  -Hartree energ DENC   =    -63231.31592013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.07228190
  PAW double counting   =     84675.20151078   -92109.11571352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21630.66539862
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96191826 eV

  energy without entropy =    -1003.96191826  energy(sigma->0) =    -1003.96191826


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




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


    TRIAL :  cpu time      1.6910: real time      1.6950
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6923: real time      1.6964

 eigenvalue-minimisations  :  1230
 total energy-change (2. order) :-0.1194858E-06  (-0.1194090E-06)
 number of electron     771.0000038 magnetization       1.0000001
 augmentation part      164.0907094 magnetization       0.0535269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.91246915
  Ewald energy   TEWEN  =     -6513.32798943
  -Hartree energ DENC   =    -63231.31592013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.07228190
  PAW double counting   =     84675.20151078   -92109.11571352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21630.66539874
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96191838 eV

  energy without entropy =    -1003.96191838  energy(sigma->0) =    -1003.96191838


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




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


    TRIAL :  cpu time      1.6574: real time      1.6634
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1417: real time      0.1420
    --------------------------------------------
      LOOP:  cpu time      1.8002: real time      1.8068

 eigenvalue-minimisations  :  1190
 total energy-change (2. order) :-0.7210474E-07  (-0.7240249E-07)
 number of electron     771.0000038 magnetization       1.0000001
 augmentation part      164.0923568 magnetization       0.0535606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.91246915
  Ewald energy   TEWEN  =     -6513.32798943
  -Hartree energ DENC   =    -63231.31592013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.07228190
  PAW double counting   =     84675.20151078   -92109.11571352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21630.66539881
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96191845 eV

  energy without entropy =    -1003.96191845  energy(sigma->0) =    -1003.96191845


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




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


    POTLOK:  cpu time      0.4395: real time      0.4410
    SETDIJ:  cpu time      1.7760: real time      1.7808
    TRIAL :  cpu time      1.8339: real time      1.8391
    CORREC:  cpu time      3.1582: real time      3.1659
    CHARGE:  cpu time      0.1382: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.3466: real time      7.3664

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6161862E-04  (-0.7963176E-06)
 number of electron     771.0000038 magnetization       1.0000001
 augmentation part      164.0919459 magnetization       0.0535606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.91246915
  Ewald energy   TEWEN  =     -6513.32798943
  -Hartree energ DENC   =    -63231.31499662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.05618450
  PAW double counting   =     84676.73600389   -92110.82541608
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21630.47495385
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96185683 eV

  energy without entropy =    -1003.96185683  energy(sigma->0) =    -1003.96185683


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




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


    POTLOK:  cpu time      0.4400: real time      0.4410
    SETDIJ:  cpu time      1.8418: real time      1.8462
    TRIAL :  cpu time      1.8813: real time      1.8860
    CORREC:  cpu time     13.0415: real time     13.0734
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time     17.3435: real time     17.3861

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7819617E-06  (-0.2814360E-04)
 number of electron     771.0000038 magnetization       1.0000001
 augmentation part      164.0871812 magnetization       0.0535664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.91246915
  Ewald energy   TEWEN  =     -6513.32798943
  -Hartree energ DENC   =    -63231.28453429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.05561228
  PAW double counting   =     84676.61599756   -92110.66616412
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21630.54409035
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96185761 eV

  energy without entropy =    -1003.96185761  energy(sigma->0) =    -1003.96185761


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




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


    POTLOK:  cpu time      0.4379: real time      0.4390
    SETDIJ:  cpu time      1.8739: real time      1.8783
    TRIAL :  cpu time      1.9186: real time      1.9233
    CORREC:  cpu time      3.1911: real time      3.1989
    CHARGE:  cpu time      0.1373: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.5599: real time      7.5786

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5774235E-04  (-0.3153197E-04)
 number of electron     771.0000038 magnetization       1.0000001
 augmentation part      164.0887992 magnetization       0.0535742

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.91246915
  Ewald energy   TEWEN  =     -6513.32798943
  -Hartree energ DENC   =    -63231.65854732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.09105495
  PAW double counting   =     84673.93620974   -92107.47855189
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21630.71328668
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96179987 eV

  energy without entropy =    -1003.96179987  energy(sigma->0) =    -1003.96179987


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




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


    POTLOK:  cpu time      0.4429: real time      0.4440
    SETDIJ:  cpu time      1.8752: real time      1.8797
    TRIAL :  cpu time      1.8373: real time      1.8419
    CORREC:  cpu time      3.1939: real time      3.2017
    CHARGE:  cpu time      0.1386: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time      7.4895: real time      7.5077

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4421952E-04  (-0.3924086E-04)
 number of electron     771.0000038 magnetization       1.0000001
 augmentation part      164.0978964 magnetization       0.0535825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.91246915
  Ewald energy   TEWEN  =     -6513.32798943
  -Hartree energ DENC   =    -63231.43240722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.08084465
  PAW double counting   =     84673.89296763   -92107.49147537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21630.87309511
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96184409 eV

  energy without entropy =    -1003.96184409  energy(sigma->0) =    -1003.96184409


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




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


    POTLOK:  cpu time      0.4439: real time      0.4449
    SETDIJ:  cpu time      1.8713: real time      1.8758
    TRIAL :  cpu time      1.8507: real time      1.8554
    CORREC:  cpu time      3.2003: real time      3.2081
    CHARGE:  cpu time      0.1447: real time      0.1451
    --------------------------------------------
      LOOP:  cpu time      7.5117: real time      7.5304

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6193655E-04  (-0.1269903E-04)
 number of electron     771.0000038 magnetization       1.0000001
 augmentation part      164.0967984 magnetization       0.0535730

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.91246915
  Ewald energy   TEWEN  =     -6513.32798943
  -Hartree energ DENC   =    -63231.56828226
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.08161743
  PAW double counting   =     84674.73213558   -92108.94284065
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21630.12585745
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96190603 eV

  energy without entropy =    -1003.96190603  energy(sigma->0) =    -1003.96190603


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




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


    POTLOK:  cpu time      0.4403: real time      0.4414
    SETDIJ:  cpu time      1.8678: real time      1.8722
    TRIAL :  cpu time      1.9006: real time      1.9053
    CORREC:  cpu time      3.3030: real time      3.3111
    EDDIAG:  cpu time      0.5058: real time      0.5070
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      8.1556: real time      8.1756

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3670226E-05  (-0.2669843E-05)
 number of electron     771.0000038 magnetization       1.0000001
 augmentation part      164.0960329 magnetization       0.0535664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1018.91246915
  Ewald energy   TEWEN  =     -6513.32798943
  -Hartree energ DENC   =    -63231.50448981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.07912204
  PAW double counting   =     84674.72260767   -92108.86957366
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21630.25089727
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.96190970 eV

  energy without entropy =    -1003.96190970  energy(sigma->0) =    -1003.96190970


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


  average scaling for gradient   0.6398


 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 -88.0011       2 -54.0996       3 -52.6704       4 -54.6325       5 -54.8553
       6 -50.7636       7 -51.8470       8 -52.1250       9 -50.1845      10-103.8578
      11-104.6041      12-103.9096      13-105.3556      14-106.0826      15-104.6345
      16-105.3691      17-106.2509      18-105.6604      19-105.0534      20-105.3088
      21-105.2984      22-104.1760      23-105.4334      24 -85.2464      25 -85.7044
      26 -85.1075      27 -84.4035      28 -85.3510      29 -85.3488      30 -84.7510
      31 -84.0602      32 -86.4951      33 -85.2691      34 -85.1241      35 -83.9928
      36 -85.9653      37 -86.0808      38-126.2670      39-122.9186      40-125.5769
      41-124.9206      42-127.1218      43-125.8768      44-125.5106      45-123.2024
      46-122.4255      47-123.5820      48-125.0871      49-125.3592      50-125.3366
      51-125.2787      52-124.9431      53-126.2556      54-124.5661      55-124.3928
      56-123.9454      57-122.6776      58-126.2566      59-125.1118      60-126.3294
      61-125.5429      62-125.1150      63-123.5885      64-124.5047      65-124.7200
      66-125.4081      67-125.2807      68-125.6649      69-124.0848      70-125.3453
      71-127.3276      72-122.4653      73-126.1636      74-124.0806      75-123.1117
      76-124.9179      77-126.1930      78-126.4199      79-127.5361      80-122.5053
      81-125.9377      82-124.7707      83-124.2219      84-125.2189      85-123.7776
      86-124.7717      87-125.5798      88-125.2927      89-126.7736      90-124.2306
      91-125.1557      92-125.5063      93-123.0386      94-125.5447      95-126.6591
      96-125.7250      97-123.4723      98-124.2160      99-124.7476     100-125.3225
     101-124.4486     102-126.3434     103-126.7565     104-127.1933     105-122.1781
     106-123.8710     107-125.3672     108-125.3594     109-124.5469
 
 
 
 E-fermi :  -0.6717     XC(G=0):  -6.8006     alpha+bet : -6.2598

 Fermi energy:        -0.6716526085

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8060      1.00000
      2    -140.5868      1.00000
      3    -140.0494      1.00000
      4    -138.6026      1.00000
      5    -138.0583      1.00000
      6    -137.7831      1.00000
      7    -136.6979      1.00000
      8    -136.1138      1.00000
      9    -115.3408      1.00000
     10    -107.0771      1.00000
     11    -106.9060      1.00000
     12    -106.4871      1.00000
     13    -106.2578      1.00000
     14    -106.1908      1.00000
     15    -106.1791      1.00000
     16    -106.1333      1.00000
     17    -106.1190      1.00000
     18    -105.8748      1.00000
     19    -105.4597      1.00000
     20    -105.4282      1.00000
     21    -104.9992      1.00000
     22    -104.7345      1.00000
     23    -104.6805      1.00000
     24     -95.0669      1.00000
     25     -95.0356      1.00000
     26     -95.0182      1.00000
     27     -94.8308      1.00000
     28     -94.8007      1.00000
     29     -94.7879      1.00000
     30     -94.2877      1.00000
     31     -94.2661      1.00000
     32     -94.2445      1.00000
     33     -92.8772      1.00000
     34     -92.8194      1.00000
     35     -92.7557      1.00000
     36     -92.3472      1.00000
     37     -92.2428      1.00000
     38     -92.2308      1.00000
     39     -92.0764      1.00000
     40     -91.9626      1.00000
     41     -91.9592      1.00000
     42     -90.9223      1.00000
     43     -90.9119      1.00000
     44     -90.9041      1.00000
     45     -90.3388      1.00000
     46     -90.3292      1.00000
     47     -90.3212      1.00000
     48     -71.3634      1.00000
     49     -71.2156      1.00000
     50     -71.1655      1.00000
     51     -66.8355      1.00000
     52     -66.7988      1.00000
     53     -66.7812      1.00000
     54     -66.6695      1.00000
     55     -66.6263      1.00000
     56     -66.6079      1.00000
     57     -66.2454      1.00000
     58     -66.2161      1.00000
     59     -66.1825      1.00000
     60     -66.0169      1.00000
     61     -65.9746      1.00000
     62     -65.9743      1.00000
     63     -65.9649      1.00000
     64     -65.9327      1.00000
     65     -65.9207      1.00000
     66     -65.9140      1.00000
     67     -65.8954      1.00000
     68     -65.8821      1.00000
     69     -65.8775      1.00000
     70     -65.8727      1.00000
     71     -65.8685      1.00000
     72     -65.8601      1.00000
     73     -65.8226      1.00000
     74     -65.7868      1.00000
     75     -65.6425      1.00000
     76     -65.6190      1.00000
     77     -65.5480      1.00000
     78     -65.2109      1.00000
     79     -65.2067      1.00000
     80     -65.1831      1.00000
     81     -65.1730      1.00000
     82     -65.1632      1.00000
     83     -65.0928      1.00000
     84     -64.7726      1.00000
     85     -64.7335      1.00000
     86     -64.6767      1.00000
     87     -64.4980      1.00000
     88     -64.4663      1.00000
     89     -64.4522      1.00000
     90     -64.4218      1.00000
     91     -64.4164      1.00000
     92     -64.3567      1.00000
     93     -25.8470      1.00000
     94     -25.8171      1.00000
     95     -25.3489      1.00000
     96     -24.9811      1.00000
     97     -24.8893      1.00000
     98     -24.7304      1.00000
     99     -24.7136      1.00000
    100     -24.6617      1.00000
    101     -24.5558      1.00000
    102     -24.4815      1.00000
    103     -23.9636      1.00000
    104     -23.9579      1.00000
    105     -23.7563      1.00000
    106     -23.6124      1.00000
    107     -23.5149      1.00000
    108     -23.4389      1.00000
    109     -23.4176      1.00000
    110     -23.3035      1.00000
    111     -23.1132      1.00000
    112     -23.0139      1.00000
    113     -22.9730      1.00000
    114     -22.9389      1.00000
    115     -22.9152      1.00000
    116     -22.8497      1.00000
    117     -22.7122      1.00000
    118     -22.7001      1.00000
    119     -22.5316      1.00000
    120     -22.4858      1.00000
    121     -22.4719      1.00000
    122     -22.4148      1.00000
    123     -22.3415      1.00000
    124     -22.2084      1.00000
    125     -22.1915      1.00000
    126     -22.1013      1.00000
    127     -22.0448      1.00000
    128     -22.0062      1.00000
    129     -21.9979      1.00000
    130     -21.9671      1.00000
    131     -21.9129      1.00000
    132     -21.8596      1.00000
    133     -21.8491      1.00000
    134     -21.8301      1.00000
    135     -21.6752      1.00000
    136     -21.6636      1.00000
    137     -21.6605      1.00000
    138     -21.5633      1.00000
    139     -21.4376      1.00000
    140     -21.4041      1.00000
    141     -21.3135      1.00000
    142     -21.1257      1.00000
    143     -21.0975      1.00000
    144     -21.0508      1.00000
    145     -20.9974      1.00000
    146     -20.9491      1.00000
    147     -20.8772      1.00000
    148     -20.8592      1.00000
    149     -20.7879      1.00000
    150     -20.7264      1.00000
    151     -20.4636      1.00000
    152     -20.3023      1.00000
    153     -20.2656      1.00000
    154     -20.0497      1.00000
    155     -19.7954      1.00000
    156     -19.7934      1.00000
    157     -19.6780      1.00000
    158     -19.4199      1.00000
    159     -19.2361      1.00000
    160     -19.0411      1.00000
    161     -18.9172      1.00000
    162     -18.6293      1.00000
    163     -18.5496      1.00000
    164     -18.3722      1.00000
    165     -14.4215      1.00000
    166     -14.3360      1.00000
    167     -13.4780      1.00000
    168     -13.1767      1.00000
    169     -12.7289      1.00000
    170     -12.4071      1.00000
    171     -12.3009      1.00000
    172     -12.1917      1.00000
    173     -11.9471      1.00000
    174     -11.7659      1.00000
    175     -11.5396      1.00000
    176     -11.4383      1.00000
    177     -11.3549      1.00000
    178     -11.1059      1.00000
    179     -11.0689      1.00000
    180     -10.9804      1.00000
    181     -10.7315      1.00000
    182     -10.4902      1.00000
    183     -10.4299      1.00000
    184     -10.3822      1.00000
    185     -10.3490      1.00000
    186     -10.1825      1.00000
    187     -10.1176      1.00000
    188     -10.0374      1.00000
    189      -9.8541      1.00000
    190      -9.7651      1.00000
    191      -9.6817      1.00000
    192      -9.6458      1.00000
    193      -9.6014      1.00000
    194      -9.5368      1.00000
    195      -9.4395      1.00000
    196      -9.3629      1.00000
    197      -9.3006      1.00000
    198      -9.2568      1.00000
    199      -9.1436      1.00000
    200      -9.0693      1.00000
    201      -8.9733      1.00000
    202      -8.8766      1.00000
    203      -8.8420      1.00000
    204      -8.7730      1.00000
    205      -8.7048      1.00000
    206      -8.6520      1.00000
    207      -8.5984      1.00000
    208      -8.5821      1.00000
    209      -8.4339      1.00000
    210      -8.3920      1.00000
    211      -8.3357      1.00000
    212      -8.2522      1.00000
    213      -8.2450      1.00000
    214      -8.2171      1.00000
    215      -8.1382      1.00000
    216      -8.0254      1.00000
    217      -7.9492      1.00000
    218      -7.9417      1.00000
    219      -7.8956      1.00000
    220      -7.8264      1.00000
    221      -7.8058      1.00000
    222      -7.7053      1.00000
    223      -7.6602      1.00000
    224      -7.5667      1.00000
    225      -7.5507      1.00000
    226      -7.4770      1.00000
    227      -7.4101      1.00000
    228      -7.3720      1.00000
    229      -7.2812      1.00000
    230      -7.2058      1.00000
    231      -7.1835      1.00000
    232      -7.1362      1.00000
    233      -7.1168      1.00000
    234      -7.0549      1.00000
    235      -6.9831      1.00000
    236      -6.9564      1.00000
    237      -6.8988      1.00000
    238      -6.8662      1.00000
    239      -6.7800      1.00000
    240      -6.6998      1.00000
    241      -6.6452      1.00000
    242      -6.5928      1.00000
    243      -6.5280      1.00000
    244      -6.4727      1.00000
    245      -6.4196      1.00000
    246      -6.3866      1.00000
    247      -6.3573      1.00000
    248      -6.3312      1.00000
    249      -6.2928      1.00000
    250      -6.2621      1.00000
    251      -6.2174      1.00000
    252      -6.1623      1.00000
    253      -6.1355      1.00000
    254      -6.1100      1.00000
    255      -6.0737      1.00000
    256      -6.0443      1.00000
    257      -6.0294      1.00000
    258      -6.0051      1.00000
    259      -5.9692      1.00000
    260      -5.9306      1.00000
    261      -5.8372      1.00000
    262      -5.8187      1.00000
    263      -5.7975      1.00000
    264      -5.7791      1.00000
    265      -5.7145      1.00000
    266      -5.6619      1.00000
    267      -5.6311      1.00000
    268      -5.6122      1.00000
    269      -5.5893      1.00000
    270      -5.5691      1.00000
    271      -5.5498      1.00000
    272      -5.5211      1.00000
    273      -5.4748      1.00000
    274      -5.4647      1.00000
    275      -5.4300      1.00000
    276      -5.4138      1.00000
    277      -5.3982      1.00000
    278      -5.3733      1.00000
    279      -5.3486      1.00000
    280      -5.3227      1.00000
    281      -5.2979      1.00000
    282      -5.2866      1.00000
    283      -5.2369      1.00000
    284      -5.2321      1.00000
    285      -5.1933      1.00000
    286      -5.1691      1.00000
    287      -5.1426      1.00000
    288      -5.1109      1.00000
    289      -5.0726      1.00000
    290      -5.0441      1.00000
    291      -5.0115      1.00000
    292      -4.9836      1.00000
    293      -4.9426      1.00000
    294      -4.8946      1.00000
    295      -4.8818      1.00000
    296      -4.8652      1.00000
    297      -4.8513      1.00000
    298      -4.8298      1.00000
    299      -4.7995      1.00000
    300      -4.7756      1.00000
    301      -4.7576      1.00000
    302      -4.7386      1.00000
    303      -4.7054      1.00000
    304      -4.6839      1.00000
    305      -4.6402      1.00000
    306      -4.5970      1.00000
    307      -4.5415      1.00000
    308      -4.5292      1.00000
    309      -4.5052      1.00000
    310      -4.4443      1.00000
    311      -4.4099      1.00000
    312      -4.3415      1.00000
    313      -4.3311      1.00000
    314      -4.2950      1.00000
    315      -4.2649      1.00000
    316      -4.2541      1.00000
    317      -4.2110      1.00000
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    340      -3.5931      1.00000
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    387       3.0917      0.00000
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    392       4.5198      0.00000
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    411       6.1650      0.00000
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    413       6.2541      0.00000
    414       6.2691      0.00000
    415       6.4148      0.00000
    416       6.4475      0.00000
    417       6.4823      0.00000
    418       6.5525      0.00000
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    420       6.6640      0.00000
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    452       7.7318      0.00000
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    478       8.4770      0.00000
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    480       8.5167      0.00000
    481       8.5411      0.00000
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    519       9.8312      0.00000
    520       9.8497      0.00000
 Fermi energy:        -0.6716526085

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.7114      1.00000
      2    -140.5868      1.00000
      3    -140.0495      1.00000
      4    -138.6025      1.00000
      5    -138.0583      1.00000
      6    -137.7831      1.00000
      7    -136.6979      1.00000
      8    -136.1138      1.00000
      9    -115.3441      1.00000
     10    -107.0771      1.00000
     11    -106.9060      1.00000
     12    -106.4870      1.00000
     13    -106.2578      1.00000
     14    -106.1908      1.00000
     15    -106.1791      1.00000
     16    -106.1333      1.00000
     17    -106.1190      1.00000
     18    -105.8748      1.00000
     19    -105.4597      1.00000
     20    -105.4282      1.00000
     21    -104.9992      1.00000
     22    -104.7345      1.00000
     23    -104.6805      1.00000
     24     -94.9311      1.00000
     25     -94.9158      1.00000
     26     -94.8475      1.00000
     27     -94.8307      1.00000
     28     -94.8007      1.00000
     29     -94.7879      1.00000
     30     -94.2877      1.00000
     31     -94.2661      1.00000
     32     -94.2444      1.00000
     33     -92.8772      1.00000
     34     -92.8195      1.00000
     35     -92.7557      1.00000
     36     -92.3472      1.00000
     37     -92.2428      1.00000
     38     -92.2308      1.00000
     39     -92.0764      1.00000
     40     -91.9626      1.00000
     41     -91.9592      1.00000
     42     -90.9223      1.00000
     43     -90.9119      1.00000
     44     -90.9041      1.00000
     45     -90.3388      1.00000
     46     -90.3292      1.00000
     47     -90.3212      1.00000
     48     -71.3684      1.00000
     49     -71.2177      1.00000
     50     -71.1671      1.00000
     51     -66.8354      1.00000
     52     -66.7988      1.00000
     53     -66.7811      1.00000
     54     -66.6695      1.00000
     55     -66.6263      1.00000
     56     -66.6079      1.00000
     57     -66.2452      1.00000
     58     -66.2160      1.00000
     59     -66.1824      1.00000
     60     -66.0169      1.00000
     61     -65.9746      1.00000
     62     -65.9743      1.00000
     63     -65.9649      1.00000
     64     -65.9326      1.00000
     65     -65.9207      1.00000
     66     -65.9140      1.00000
     67     -65.8954      1.00000
     68     -65.8821      1.00000
     69     -65.8775      1.00000
     70     -65.8727      1.00000
     71     -65.8685      1.00000
     72     -65.8601      1.00000
     73     -65.8226      1.00000
     74     -65.7868      1.00000
     75     -65.6426      1.00000
     76     -65.6190      1.00000
     77     -65.5480      1.00000
     78     -65.2109      1.00000
     79     -65.2067      1.00000
     80     -65.1831      1.00000
     81     -65.1730      1.00000
     82     -65.1632      1.00000
     83     -65.0928      1.00000
     84     -64.7726      1.00000
     85     -64.7335      1.00000
     86     -64.6767      1.00000
     87     -64.4980      1.00000
     88     -64.4663      1.00000
     89     -64.4522      1.00000
     90     -64.4218      1.00000
     91     -64.4164      1.00000
     92     -64.3567      1.00000
     93     -25.8469      1.00000
     94     -25.7818      1.00000
     95     -25.2960      1.00000
     96     -24.9767      1.00000
     97     -24.8893      1.00000
     98     -24.7136      1.00000
     99     -24.6746      1.00000
    100     -24.6613      1.00000
    101     -24.5550      1.00000
    102     -24.4813      1.00000
    103     -23.9632      1.00000
    104     -23.9101      1.00000
    105     -23.7561      1.00000
    106     -23.6119      1.00000
    107     -23.4890      1.00000
    108     -23.4342      1.00000
    109     -23.4167      1.00000
    110     -23.2527      1.00000
    111     -23.1131      1.00000
    112     -23.0130      1.00000
    113     -22.9718      1.00000
    114     -22.9375      1.00000
    115     -22.9152      1.00000
    116     -22.7623      1.00000
    117     -22.7118      1.00000
    118     -22.6998      1.00000
    119     -22.5309      1.00000
    120     -22.4820      1.00000
    121     -22.4708      1.00000
    122     -22.4130      1.00000
    123     -22.3414      1.00000
    124     -22.2083      1.00000
    125     -22.1914      1.00000
    126     -22.1012      1.00000
    127     -22.0380      1.00000
    128     -22.0056      1.00000
    129     -21.9976      1.00000
    130     -21.9669      1.00000
    131     -21.9132      1.00000
    132     -21.8596      1.00000
    133     -21.8490      1.00000
    134     -21.8283      1.00000
    135     -21.6752      1.00000
    136     -21.6631      1.00000
    137     -21.6601      1.00000
    138     -21.5631      1.00000
    139     -21.4376      1.00000
    140     -21.4041      1.00000
    141     -21.3135      1.00000
    142     -21.1257      1.00000
    143     -21.0960      1.00000
    144     -21.0506      1.00000
    145     -20.9970      1.00000
    146     -20.9490      1.00000
    147     -20.8768      1.00000
    148     -20.8589      1.00000
    149     -20.7878      1.00000
    150     -20.7262      1.00000
    151     -20.4635      1.00000
    152     -20.3023      1.00000
    153     -20.2655      1.00000
    154     -20.0493      1.00000
    155     -19.7954      1.00000
    156     -19.7933      1.00000
    157     -19.6779      1.00000
    158     -19.4199      1.00000
    159     -19.2361      1.00000
    160     -19.0411      1.00000
    161     -18.9172      1.00000
    162     -18.6293      1.00000
    163     -18.5496      1.00000
    164     -18.3722      1.00000
    165     -14.4173      1.00000
    166     -14.2544      1.00000
    167     -13.4299      1.00000
    168     -13.1766      1.00000
    169     -12.6777      1.00000
    170     -12.3830      1.00000
    171     -12.2692      1.00000
    172     -12.1894      1.00000
    173     -11.9457      1.00000
    174     -11.7636      1.00000
    175     -11.5364      1.00000
    176     -11.4096      1.00000
    177     -11.3518      1.00000
    178     -11.0944      1.00000
    179     -11.0660      1.00000
    180     -10.9775      1.00000
    181     -10.7114      1.00000
    182     -10.4774      1.00000
    183     -10.4149      1.00000
    184     -10.3693      1.00000
    185     -10.3444      1.00000
    186     -10.1759      1.00000
    187     -10.0942      1.00000
    188     -10.0115      1.00000
    189      -9.8500      1.00000
    190      -9.7509      1.00000
    191      -9.6782      1.00000
    192      -9.6340      1.00000
    193      -9.5964      1.00000
    194      -9.5331      1.00000
    195      -9.4283      1.00000
    196      -9.3583      1.00000
    197      -9.2962      1.00000
    198      -9.2457      1.00000
    199      -9.1132      1.00000
    200      -9.0437      1.00000
    201      -8.9669      1.00000
    202      -8.8726      1.00000
    203      -8.8418      1.00000
    204      -8.7719      1.00000
    205      -8.7044      1.00000
    206      -8.6426      1.00000
    207      -8.5944      1.00000
    208      -8.5752      1.00000
    209      -8.4305      1.00000
    210      -8.3766      1.00000
    211      -8.3034      1.00000
    212      -8.2465      1.00000
    213      -8.2228      1.00000
    214      -8.2034      1.00000
    215      -8.1185      1.00000
    216      -8.0044      1.00000
    217      -7.9485      1.00000
    218      -7.9394      1.00000
    219      -7.8933      1.00000
    220      -7.8246      1.00000
    221      -7.8049      1.00000
    222      -7.7006      1.00000
    223      -7.6584      1.00000
    224      -7.5617      1.00000
    225      -7.4954      1.00000
    226      -7.4545      1.00000
    227      -7.4045      1.00000
    228      -7.3476      1.00000
    229      -7.2784      1.00000
    230      -7.1951      1.00000
    231      -7.1707      1.00000
    232      -7.1345      1.00000
    233      -7.0493      1.00000
    234      -7.0378      1.00000
    235      -6.9769      1.00000
    236      -6.9518      1.00000
    237      -6.8879      1.00000
    238      -6.8230      1.00000
    239      -6.7779      1.00000
    240      -6.6738      1.00000
    241      -6.6390      1.00000
    242      -6.5715      1.00000
    243      -6.5132      1.00000
    244      -6.4689      1.00000
    245      -6.4073      1.00000
    246      -6.3824      1.00000
    247      -6.3544      1.00000
    248      -6.3253      1.00000
    249      -6.2897      1.00000
    250      -6.2611      1.00000
    251      -6.2056      1.00000
    252      -6.1577      1.00000
    253      -6.1320      1.00000
    254      -6.1005      1.00000
    255      -6.0632      1.00000
    256      -6.0323      1.00000
    257      -6.0225      1.00000
    258      -5.9982      1.00000
    259      -5.9664      1.00000
    260      -5.9278      1.00000
    261      -5.8345      1.00000
    262      -5.8139      1.00000
    263      -5.7946      1.00000
    264      -5.7761      1.00000
    265      -5.7093      1.00000
    266      -5.6602      1.00000
    267      -5.6263      1.00000
    268      -5.6048      1.00000
    269      -5.5881      1.00000
    270      -5.5626      1.00000
    271      -5.5468      1.00000
    272      -5.5159      1.00000
    273      -5.4677      1.00000
    274      -5.4608      1.00000
    275      -5.4287      1.00000
    276      -5.4111      1.00000
    277      -5.3977      1.00000
    278      -5.3691      1.00000
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    280      -5.3220      1.00000
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    285      -5.1893      1.00000
    286      -5.1644      1.00000
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    289      -5.0677      1.00000
    290      -5.0391      1.00000
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    292      -4.9748      1.00000
    293      -4.9372      1.00000
    294      -4.8920      1.00000
    295      -4.8753      1.00000
    296      -4.8641      1.00000
    297      -4.8498      1.00000
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    299      -4.7977      1.00000
    300      -4.7742      1.00000
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    315      -4.2606      1.00000
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    317      -4.2105      1.00000
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    375      -1.7710      1.00000
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    385      -1.0237      1.00000
    386       0.4539      0.00000
    387       3.2141      0.00000
    388       3.7296      0.00000
    389       4.2594      0.00000
    390       4.3975      0.00000
    391       4.6758      0.00000
    392       4.7791      0.00000
    393       4.8641      0.00000
    394       4.9323      0.00000
    395       4.9932      0.00000
    396       5.1793      0.00000
    397       5.3523      0.00000
    398       5.4086      0.00000
    399       5.4399      0.00000
    400       5.4918      0.00000
    401       5.5547      0.00000
    402       5.6154      0.00000
    403       5.7172      0.00000
    404       5.7814      0.00000
    405       5.8522      0.00000
    406       5.9186      0.00000
    407       6.0214      0.00000
    408       6.0378      0.00000
    409       6.0746      0.00000
    410       6.1418      0.00000
    411       6.2039      0.00000
    412       6.2122      0.00000
    413       6.2706      0.00000
    414       6.3131      0.00000
    415       6.4236      0.00000
    416       6.4602      0.00000
    417       6.5084      0.00000
    418       6.5678      0.00000
    419       6.5981      0.00000
    420       6.6790      0.00000
    421       6.6929      0.00000
    422       6.7214      0.00000
    423       6.7673      0.00000
    424       6.7888      0.00000
    425       6.8049      0.00000
    426       6.8279      0.00000
    427       6.8768      0.00000
    428       6.9543      0.00000
    429       6.9899      0.00000
    430       7.0451      0.00000
    431       7.0680      0.00000
    432       7.1185      0.00000
    433       7.1391      0.00000
    434       7.1901      0.00000
    435       7.2056      0.00000
    436       7.2132      0.00000
    437       7.2860      0.00000
    438       7.3127      0.00000
    439       7.3363      0.00000
    440       7.3657      0.00000
    441       7.4023      0.00000
    442       7.4625      0.00000
    443       7.4798      0.00000
    444       7.5229      0.00000
    445       7.5855      0.00000
    446       7.6118      0.00000
    447       7.6208      0.00000
    448       7.6405      0.00000
    449       7.6608      0.00000
    450       7.6999      0.00000
    451       7.7313      0.00000
    452       7.7492      0.00000
    453       7.7815      0.00000
    454       7.8148      0.00000
    455       7.8572      0.00000
    456       7.8771      0.00000
    457       7.8881      0.00000
    458       7.9114      0.00000
    459       7.9184      0.00000
    460       7.9431      0.00000
    461       7.9772      0.00000
    462       8.0106      0.00000
    463       8.0472      0.00000
    464       8.0716      0.00000
    465       8.1035      0.00000
    466       8.1448      0.00000
    467       8.1615      0.00000
    468       8.1939      0.00000
    469       8.2222      0.00000
    470       8.2576      0.00000
    471       8.2661      0.00000
    472       8.3184      0.00000
    473       8.3475      0.00000
    474       8.3720      0.00000
    475       8.4072      0.00000
    476       8.4297      0.00000
    477       8.4467      0.00000
    478       8.4851      0.00000
    479       8.5038      0.00000
    480       8.5285      0.00000
    481       8.5461      0.00000
    482       8.5755      0.00000
    483       8.5924      0.00000
    484       8.6386      0.00000
    485       8.6624      0.00000
    486       8.6888      0.00000
    487       8.7889      0.00000
    488       8.7941      0.00000
    489       8.8181      0.00000
    490       8.8692      0.00000
    491       8.8820      0.00000
    492       8.9413      0.00000
    493       8.9561      0.00000
    494       8.9840      0.00000
    495       9.0216      0.00000
    496       9.0460      0.00000
    497       9.0829      0.00000
    498       9.1166      0.00000
    499       9.1232      0.00000
    500       9.1636      0.00000
    501       9.1853      0.00000
    502       9.2447      0.00000
    503       9.2904      0.00000
    504       9.3544      0.00000
    505       9.3595      0.00000
    506       9.3733      0.00000
    507       9.4160      0.00000
    508       9.4695      0.00000
    509       9.4998      0.00000
    510       9.5353      0.00000
    511       9.5490      0.00000
    512       9.5931      0.00000
    513       9.6585      0.00000
    514       9.6766      0.00000
    515       9.7043      0.00000
    516       9.7375      0.00000
    517       9.7801      0.00000
    518       9.7822      0.00000
    519       9.8452      0.00000
    520       9.8897      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
-79.919  16.319 -16.477   0.154  -0.013  -0.069   0.135  -0.012
 16.319   3.733  -6.553  -0.022   0.002   0.008  -0.020   0.003
-16.477  -6.553  15.571   0.029  -0.009  -0.025   0.012  -0.002
  0.154  -0.022   0.029 -74.149  -0.004  -0.008 -64.622   0.002
 -0.013   0.002  -0.009  -0.004 -74.178   0.011   0.002 -64.667
 -0.069   0.008  -0.025  -0.008   0.011 -74.133  -0.003   0.011
  0.135  -0.020   0.012 -64.622   0.002  -0.003 -56.374   0.006
 -0.012   0.003  -0.002   0.002 -64.667   0.011   0.006 -56.428
 -0.061   0.008  -0.012  -0.003   0.011 -64.628   0.001   0.010
  0.085  -0.015  -0.002   7.917  -0.048  -0.042   4.422  -0.054
 -0.013   0.002   0.020  -0.048   8.086  -0.008  -0.054   4.613
 -0.035   0.014   0.013  -0.042  -0.008   8.103  -0.046  -0.011
 -0.004   0.021  -0.012  -0.056  -0.004   0.120  -0.050  -0.004
  0.001   0.024  -0.015  -0.013   0.120  -0.004  -0.011   0.105
 -0.029  -0.023   0.015  -0.073  -0.008   0.028  -0.064  -0.006
  0.013   0.005  -0.000  -0.004  -0.045  -0.007  -0.004  -0.038
 -0.002  -0.045   0.034  -0.128   0.003  -0.038  -0.112   0.003
  0.047  -0.008  -0.079   0.031  -0.002  -0.091   0.030  -0.001
  0.051  -0.010  -0.094   0.005  -0.090  -0.002   0.006  -0.081
 -0.032   0.008   0.104   0.051   0.010  -0.019   0.046   0.010
  0.004  -0.001  -0.031  -0.002   0.033   0.007  -0.001   0.030
 -0.093   0.020   0.169   0.088   0.001   0.035   0.079   0.000
 -0.079  -0.032   0.031  -0.013   0.006   0.052  -0.007   0.007
 -0.090  -0.038   0.038  -0.003   0.051   0.006  -0.001   0.041
  0.082   0.042  -0.046  -0.023  -0.015   0.012  -0.019  -0.014
 -0.018  -0.013   0.012   0.006  -0.026  -0.011   0.007  -0.021
  0.168   0.067  -0.073  -0.039  -0.004  -0.034  -0.031  -0.005
 -0.004   0.001   0.013  -0.037  -0.003   0.009  -0.026  -0.002
 -0.005  -0.001   0.013   0.008   0.010   0.012   0.006   0.007
 -0.002   0.001   0.007  -0.032   0.011  -0.005  -0.023   0.007
  0.003   0.001  -0.006  -0.016  -0.021  -0.005  -0.011  -0.015
  0.001   0.000  -0.003  -0.005   0.004  -0.009  -0.003   0.003
  0.003   0.001  -0.006  -0.019  -0.022   0.002  -0.014  -0.015
  0.008   0.001  -0.019  -0.019  -0.003  -0.027  -0.013  -0.002
  0.007   0.002  -0.008   0.052   0.008  -0.001   0.059   0.007
  0.009   0.006  -0.000  -0.017  -0.007  -0.010  -0.017  -0.011
  0.004   0.001  -0.006   0.052  -0.004   0.006   0.056  -0.010
 -0.004  -0.004  -0.001   0.025   0.030   0.010   0.026   0.035
 -0.002  -0.002  -0.000   0.006  -0.008   0.017   0.007  -0.009
 -0.006  -0.005  -0.001   0.030   0.019  -0.002   0.032   0.026
 -0.014  -0.009   0.000   0.027   0.006   0.023   0.030   0.006
 pseudopotential strength for first ion, spin component:           2
-79.918  16.319 -16.478   0.153  -0.013  -0.068   0.135  -0.012
 16.319   3.734  -6.552  -0.022   0.002   0.008  -0.019   0.003
-16.478  -6.552  15.578   0.029  -0.009  -0.024   0.011  -0.002
  0.153  -0.022   0.029 -74.153  -0.004  -0.009 -64.626   0.002
 -0.013   0.002  -0.009  -0.004 -74.180   0.010   0.002 -64.669
 -0.068   0.008  -0.024  -0.009   0.010 -74.134  -0.004   0.010
  0.135  -0.019   0.011 -64.626   0.002  -0.004 -56.377   0.006
 -0.012   0.003  -0.002   0.002 -64.669   0.010   0.006 -56.429
 -0.060   0.007  -0.011  -0.004   0.010 -64.630   0.000   0.010
  0.084  -0.015  -0.004   7.916  -0.047  -0.044   4.422  -0.053
 -0.013   0.002   0.020  -0.047   8.085  -0.010  -0.053   4.612
 -0.034   0.014   0.014  -0.044  -0.010   8.099  -0.048  -0.013
 -0.005   0.022  -0.013  -0.055  -0.003   0.120  -0.049  -0.004
  0.001   0.024  -0.014  -0.013   0.120  -0.003  -0.012   0.104
 -0.028  -0.023   0.015  -0.073  -0.008   0.028  -0.064  -0.006
  0.012   0.006  -0.002  -0.003  -0.044  -0.007  -0.004  -0.038
 -0.001  -0.044   0.032  -0.127   0.003  -0.038  -0.111   0.003
  0.049  -0.009  -0.080   0.029  -0.003  -0.091   0.028  -0.002
  0.050  -0.009  -0.095   0.006  -0.090  -0.003   0.007  -0.081
 -0.033   0.008   0.104   0.051   0.010  -0.018   0.046   0.010
  0.006  -0.001  -0.032  -0.003   0.032   0.007  -0.002   0.030
 -0.093   0.019   0.168   0.086   0.001   0.035   0.078   0.000
 -0.081  -0.032   0.030  -0.011   0.007   0.053  -0.005   0.007
 -0.089  -0.038   0.037  -0.004   0.051   0.007  -0.002   0.041
  0.082   0.042  -0.045  -0.023  -0.015   0.012  -0.018  -0.014
 -0.020  -0.013   0.012   0.007  -0.025  -0.011   0.007  -0.020
  0.166   0.067  -0.071  -0.038  -0.004  -0.034  -0.030  -0.004
 -0.004   0.001   0.014  -0.036  -0.003   0.010  -0.025  -0.002
 -0.005  -0.001   0.014   0.009   0.010   0.012   0.007   0.007
 -0.003   0.001   0.007  -0.032   0.011  -0.005  -0.023   0.007
  0.003   0.001  -0.006  -0.016  -0.021  -0.005  -0.011  -0.015
  0.001   0.000  -0.003  -0.005   0.005  -0.009  -0.003   0.003
  0.003   0.001  -0.006  -0.019  -0.021   0.003  -0.013  -0.015
  0.008   0.001  -0.020  -0.019  -0.002  -0.027  -0.013  -0.002
  0.007   0.002  -0.008   0.048   0.006  -0.003   0.055   0.006
  0.009   0.007   0.000  -0.017  -0.007  -0.012  -0.017  -0.011
  0.005   0.001  -0.007   0.050  -0.004   0.006   0.055  -0.011
 -0.004  -0.004  -0.002   0.023   0.030   0.010   0.026   0.035
 -0.002  -0.002  -0.000   0.006  -0.007   0.017   0.007  -0.008
 -0.006  -0.005  -0.002   0.027   0.018  -0.003   0.030   0.026
 -0.013  -0.009  -0.000   0.025   0.006   0.025   0.029   0.005
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.002   0.004   0.002   0.000  -0.000  -0.003  -0.000   0.001   0.000   0.000   0.000  -0.001  -0.001   0.001  -0.000
  0.002   0.962   0.003  -0.327   0.099   0.139   0.350  -0.108  -0.152  -0.009   0.003   0.003  -0.176  -0.205   0.232  -0.064
  0.004   0.003   0.000  -0.001   0.000   0.001   0.001  -0.000  -0.001  -0.000   0.000   0.000   0.001   0.001  -0.001   0.000
  0.002  -0.327  -0.001   4.128   0.445   0.373  -2.301  -0.478  -0.401   0.055   0.011   0.009  -0.153  -0.077  -0.004  -0.074
  0.000   0.099   0.000   0.445   2.332   0.142  -0.478  -0.373  -0.153   0.011   0.011   0.003  -0.042   0.038   0.043   0.004
 -0.000   0.139   0.001   0.373   0.142   2.399  -0.400  -0.153  -0.447   0.009   0.003   0.013   0.057  -0.013  -0.017   0.038
 -0.003   0.350   0.001  -2.301  -0.478  -0.400   2.489   0.512   0.429  -0.059  -0.012  -0.010   0.167   0.083   0.005   0.081
 -0.000  -0.108  -0.000  -0.478  -0.373  -0.153   0.512   0.421   0.165  -0.012  -0.010  -0.004   0.046  -0.042  -0.046  -0.004
  0.001  -0.152  -0.001  -0.401  -0.153  -0.447   0.429   0.165   0.503  -0.010  -0.004  -0.012  -0.062   0.015   0.018  -0.042
  0.000  -0.009  -0.000   0.055   0.011   0.009  -0.059  -0.012  -0.010   0.001   0.000   0.000  -0.005  -0.002  -0.001  -0.003
  0.000   0.003   0.000   0.011   0.011   0.003  -0.012  -0.010  -0.004   0.000   0.000   0.000  -0.002   0.002   0.001   0.000
  0.000   0.003   0.000   0.009   0.003   0.013  -0.010  -0.004  -0.012   0.000   0.000   0.000   0.002  -0.001  -0.001   0.001
 -0.001  -0.176   0.001  -0.153  -0.042   0.057   0.167   0.046  -0.062  -0.005  -0.002   0.002   2.001  -0.027   0.032  -0.007
 -0.001  -0.205   0.001  -0.077   0.038  -0.013   0.083  -0.042   0.015  -0.002   0.002  -0.001  -0.027   1.990   0.043  -0.006
  0.001   0.232  -0.001  -0.004   0.043  -0.017   0.005  -0.046   0.018  -0.001   0.001  -0.001   0.032   0.043   1.969   0.013
 -0.000  -0.064   0.000  -0.074   0.004   0.038   0.081  -0.004  -0.042  -0.003   0.000   0.001  -0.007  -0.006   0.013   2.003
  0.002   0.373  -0.002  -0.059   0.017   0.005   0.066  -0.018  -0.006  -0.003   0.000   0.001   0.045   0.063  -0.073   0.016
 -0.001   0.043   0.000   0.064   0.021   0.007  -0.069  -0.023  -0.008   0.002   0.001   0.000  -0.022   0.005  -0.007  -0.001
 -0.001   0.050   0.000   0.016   0.002   0.018  -0.017  -0.002  -0.020   0.000  -0.000   0.000   0.005  -0.017  -0.012  -0.001
  0.001  -0.058  -0.000   0.043   0.002  -0.012  -0.047  -0.002   0.013   0.001   0.000  -0.000  -0.007  -0.012  -0.006  -0.003
 -0.000   0.016   0.000   0.027   0.016   0.012  -0.029  -0.018  -0.014   0.001   0.000   0.000  -0.001  -0.001  -0.003  -0.012
  0.001  -0.099  -0.001   0.094   0.004  -0.006  -0.103  -0.005   0.006   0.002   0.000  -0.000  -0.009  -0.015   0.016  -0.002
 -0.000   0.006   0.000   0.009   0.003   0.002  -0.010  -0.003  -0.002   0.000   0.000   0.000  -0.001   0.001  -0.001  -0.000
 -0.000   0.007   0.000   0.002   0.000   0.003  -0.002  -0.000  -0.003   0.000   0.000   0.000   0.001  -0.000  -0.001  -0.000
  0.000  -0.008  -0.000   0.006   0.000  -0.002  -0.007  -0.000   0.002   0.000   0.000  -0.000  -0.001  -0.001   0.001  -0.000
 -0.000   0.002   0.000   0.004   0.002   0.002  -0.004  -0.002  -0.002   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.014  -0.000   0.013   0.001  -0.001  -0.014  -0.001   0.001   0.000   0.000  -0.000  -0.001  -0.002   0.002  -0.000
  0.001  -0.032  -0.000   0.095   0.012  -0.001  -0.090  -0.012  -0.003   0.002   0.000   0.000  -0.008  -0.007   0.007  -0.001
  0.001  -0.010  -0.000  -0.027  -0.018  -0.022   0.028   0.016   0.019  -0.001  -0.000  -0.000  -0.005  -0.003   0.003  -0.003
  0.000  -0.019  -0.000   0.076  -0.004   0.011  -0.073  -0.001  -0.010   0.002  -0.000   0.000  -0.002  -0.006   0.001   0.000
 -0.000   0.000   0.000   0.048   0.028   0.013  -0.048  -0.024  -0.013   0.001   0.001   0.000   0.000   0.003  -0.004   0.003
 -0.000   0.001   0.000   0.010  -0.002   0.010  -0.009   0.001  -0.009   0.000  -0.000   0.000   0.002   0.002  -0.004  -0.005
 -0.001  -0.007  -0.000   0.053   0.033   0.007  -0.052  -0.026  -0.008   0.001   0.001   0.000  -0.000   0.004   0.001  -0.007
 -0.002   0.009   0.000   0.048   0.012   0.045  -0.045  -0.013  -0.037   0.001   0.000   0.001   0.007   0.002  -0.000  -0.001
  0.000  -0.001  -0.000   0.009   0.001  -0.001  -0.006  -0.001  -0.000   0.000   0.000   0.000  -0.001  -0.000   0.000   0.000
  0.000  -0.001  -0.000  -0.002  -0.002  -0.003   0.002   0.001   0.001  -0.000  -0.000  -0.000  -0.001  -0.001   0.000   0.002
  0.000  -0.001  -0.000   0.007  -0.002   0.001  -0.005  -0.000  -0.001   0.000   0.000   0.000   0.000  -0.001   0.002   0.000
 -0.000   0.000  -0.000   0.004   0.003   0.001  -0.003  -0.001  -0.001   0.000   0.000   0.000  -0.000  -0.001  -0.001   0.001
 -0.000   0.000   0.000   0.001  -0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000  -0.001  -0.001
 -0.000  -0.000  -0.000   0.005   0.004   0.000  -0.004  -0.001  -0.001   0.000   0.000   0.000   0.000  -0.002   0.000  -0.001
 -0.000   0.001   0.000   0.005   0.001   0.005  -0.003  -0.001  -0.002   0.000   0.000   0.000  -0.002   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.012  -0.000   0.013   0.003   0.001  -0.014  -0.004  -0.002   0.000   0.000   0.000   0.004  -0.001  -0.001   0.003
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.013  -0.000   0.016   0.004   0.002  -0.018  -0.004  -0.002   0.000   0.000   0.000   0.005  -0.001  -0.001   0.003
 -0.000   0.003  -0.000   0.004   0.001  -0.000  -0.004  -0.001  -0.000   0.000   0.000  -0.000   0.001   0.001   0.000   0.001
  0.000   0.001  -0.000   0.002  -0.000  -0.001  -0.002  -0.000   0.001   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000
  0.000  -0.014   0.000  -0.018  -0.004  -0.002   0.019   0.005   0.002  -0.001  -0.000  -0.000  -0.005   0.001   0.001  -0.003
  0.000  -0.004   0.000  -0.004  -0.001  -0.000   0.005   0.001   0.000  -0.000  -0.000  -0.000  -0.001  -0.001  -0.000  -0.001
 -0.000  -0.002   0.000  -0.002  -0.000   0.001   0.002   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.004  -0.000   0.005   0.001   0.001  -0.005  -0.001  -0.001   0.000   0.000   0.000   0.001  -0.000  -0.000   0.001
 -0.000  -0.001   0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000   0.000
 -0.000  -0.001   0.000  -0.001   0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.003  -0.000   0.003   0.001   0.000  -0.003  -0.001  -0.000   0.000   0.000   0.000   0.001   0.000  -0.000   0.000
  0.000   0.003  -0.000   0.003   0.001   0.000  -0.003  -0.001  -0.000   0.000   0.000   0.000   0.001   0.001  -0.001   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.001  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0045: real time      0.0045
    FORNL :  cpu time      0.2697: real time      0.2704
    STRESS:  cpu time      2.7882: real time      2.7949
    FORCOR:  cpu time      0.4033: real time      0.4042
    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  1018.91247  1018.91247  1018.91247
  Ewald    1520.00870 -1361.48381 -6672.19835 -1208.98525   719.45559 -1683.31440
  Hartree 24272.83873 21704.61499 17254.03619 -1144.29133   558.39770 -1727.54392
  E(xc)   -4578.85251 -4578.82293 -4577.34579    -0.08988     0.10974    -0.29847
  Local  -41208.22193-35740.40404-26003.23667  2355.24767 -1270.21435  3414.16487
  n-local   452.90278   437.57458   419.10951     2.52217    -1.45813     1.97155
  augment  3756.42476  3749.60376  3758.13225    -1.07058    -1.81138    -1.02602
  Kinetic 14765.91863 14769.86596 14802.08697    -3.36357    -4.44420    -3.96250
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06836    -0.13900    -0.50343    -0.03078     0.03498    -0.00889
  in kB      -0.04875    -0.09913    -0.35903    -0.02195     0.02494    -0.00634
  external pressure =       -0.17 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2246.55
      direct lattice vectors                 reciprocal lattice vectors
    13.989173877  0.086133754  0.163090869     0.071236139  0.041937328 -0.000901056
    -6.914216437 11.743249623 -0.068338715    -0.000522506  0.084847704  0.000007234
     0.172436083 -0.000100002 13.627877981    -0.000855135 -0.000076403  0.073389815

  length of vectors
    13.990389681 13.627728014 13.628968870     0.082668850  0.084849314  0.073394837


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.487E+03 0.126E+03 -.990E+03   0.487E+03 -.114E+03 0.989E+03   0.366E+00 -.113E+02 0.338E+00
   0.247E+03 -.364E+02 0.295E+03   -.245E+03 0.403E+02 -.288E+03   -.220E+01 -.389E+01 -.691E+01
   -.967E+01 -.283E+03 -.244E+03   0.109E+02 0.292E+03 0.251E+03   -.119E+01 -.903E+01 -.695E+01
   -.102E+03 -.228E+03 0.192E+03   0.105E+03 0.233E+03 -.191E+03   -.265E+01 -.430E+01 -.829E+00
   0.871E+03 0.604E+03 0.272E+02   -.878E+03 -.611E+03 -.332E+02   0.683E+01 0.750E+01 0.604E+01
   -.524E+02 -.251E+03 -.303E+03   0.498E+02 0.251E+03 0.303E+03   0.255E+01 -.235E+00 -.683E+00
   0.352E+03 0.642E+02 -.219E+03   -.343E+03 -.723E+02 0.216E+03   -.968E+01 0.809E+01 0.302E+01
   -.244E+02 0.301E+03 0.336E+03   0.158E+02 -.294E+03 -.329E+03   0.864E+01 -.679E+01 -.749E+01
   -.366E+02 0.359E+03 0.249E+03   0.365E+02 -.359E+03 -.247E+03   0.742E-01 -.679E+00 -.215E+01
   -.201E+03 -.147E+03 0.139E+03   0.200E+03 0.139E+03 -.141E+03   0.409E+00 0.811E+01 0.150E+01
   0.386E+02 0.256E+03 0.236E+03   -.289E+02 -.260E+03 -.231E+03   -.970E+01 0.410E+01 -.429E+01
   -.264E+03 0.183E+02 -.285E+03   0.262E+03 -.229E+02 0.278E+03   0.153E+01 0.461E+01 0.696E+01
   0.566E+01 -.255E+03 -.158E+03   -.955E+01 0.253E+03 0.162E+03   0.388E+01 0.194E+01 -.395E+01
   -.504E+02 0.247E+03 0.255E+03   0.450E+02 -.244E+03 -.253E+03   0.534E+01 -.362E+01 -.182E+01
   -.225E+03 -.230E+03 0.218E+03   0.224E+03 0.225E+03 -.221E+03   0.173E+01 0.483E+01 0.340E+01
   -.239E+02 0.269E+03 0.377E+03   0.275E+02 -.273E+03 -.377E+03   -.370E+01 0.396E+01 -.137E-01
   -.171E+03 0.219E+02 -.244E+03   0.170E+03 -.232E+02 0.247E+03   0.234E+00 0.125E+01 -.337E+01
   -.350E+03 0.103E+03 -.245E+03   0.351E+03 -.106E+03 0.237E+03   -.100E+01 0.324E+01 0.829E+01
   0.233E+03 -.627E+01 0.214E+03   -.233E+03 0.908E+01 -.205E+03   0.412E+00 -.281E+01 -.851E+01
   0.260E+03 -.820E+02 0.115E+03   -.258E+03 0.873E+02 -.122E+03   -.183E+01 -.529E+01 0.644E+01
   -.146E+02 -.270E+03 -.265E+03   0.388E+01 0.270E+03 0.265E+03   0.108E+02 0.841E+00 -.144E+00
   0.171E+03 0.192E+03 -.168E+03   -.174E+03 -.184E+03 0.171E+03   0.279E+01 -.779E+01 -.337E+01
   -.380E+02 -.282E+03 -.239E+03   0.405E+02 0.283E+03 0.233E+03   -.249E+01 -.863E+00 0.548E+01
   0.115E+03 0.171E+02 -.793E+02   -.116E+03 -.119E+02 0.786E+02   0.571E+00 -.544E+01 0.794E+00
   0.557E+02 0.148E+03 -.367E+02   -.528E+02 -.154E+03 0.339E+02   -.303E+01 0.567E+01 0.295E+01
   -.777E+02 -.189E+03 -.603E+02   0.801E+02 0.184E+03 0.612E+02   -.252E+01 0.483E+01 -.923E+00
   0.598E+02 -.806E+02 0.114E+03   -.607E+02 0.807E+02 -.112E+03   0.900E+00 -.168E+00 -.204E+01
   0.737E+02 -.114E+03 0.137E+03   -.732E+02 0.115E+03 -.142E+03   -.519E+00 -.109E+01 0.562E+01
   -.589E+02 0.601E+02 -.120E+03   0.608E+02 -.584E+02 0.125E+03   -.202E+01 -.175E+01 -.584E+01
   -.116E+03 0.970E+02 -.108E+03   0.116E+03 -.958E+02 0.106E+03   0.480E+00 -.130E+01 0.240E+01
   -.645E+02 0.104E+03 -.107E+03   0.643E+02 -.105E+03 0.105E+03   0.181E+00 0.108E+01 0.201E+01
   0.964E+02 0.715E+02 0.856E+02   -.101E+03 -.713E+02 -.824E+02   0.515E+01 -.160E+00 -.340E+01
   -.103E+03 -.454E+02 0.932E+02   0.994E+02 0.490E+02 -.910E+02   0.330E+01 -.374E+01 -.242E+01
   -.118E+03 -.282E+02 0.907E+02   0.123E+03 0.261E+02 -.897E+02   -.526E+01 0.220E+01 -.112E+01
   -.110E+03 -.491E+02 0.104E+03   0.111E+03 0.503E+02 -.104E+03   -.608E+00 -.124E+01 0.225E+00
   0.705E+02 -.693E+02 0.111E+03   -.703E+02 0.635E+02 -.116E+03   -.278E+00 0.610E+01 0.491E+01
   0.969E+02 0.677E+02 -.555E+02   -.956E+02 -.682E+02 0.599E+02   -.133E+01 0.504E+00 -.458E+01
   -.916E+02 0.213E+03 -.180E+03   0.126E+03 -.216E+03 0.186E+03   -.349E+02 0.268E+01 -.592E+01
   -.172E+03 0.217E+03 -.698E+02   0.186E+03 -.233E+03 0.629E+02   -.145E+02 0.159E+02 0.693E+01
   0.824E+02 -.167E+03 -.316E+03   -.651E+02 0.176E+03 0.342E+03   -.173E+02 -.918E+01 -.266E+02
   -.126E+03 -.152E+03 0.346E+03   0.151E+03 0.149E+03 -.368E+03   -.249E+02 0.354E+01 0.217E+02
   0.195E+03 0.456E+02 0.335E+03   -.191E+03 -.357E+02 -.363E+03   -.440E+01 -.996E+01 0.286E+02
   -.601E+02 -.438E+02 -.298E+03   0.822E+02 0.590E+02 0.324E+03   -.222E+02 -.153E+02 -.258E+02
   -.100E+03 -.113E+03 0.279E+03   0.130E+03 0.946E+02 -.291E+03   -.302E+02 0.180E+02 0.122E+02
   -.874E+02 -.253E+03 -.231E+03   0.997E+02 0.272E+03 0.236E+03   -.123E+02 -.192E+02 -.507E+01
   0.181E+03 -.199E+03 0.121E+03   -.199E+03 0.215E+03 -.119E+03   0.178E+02 -.161E+02 -.202E+01
   0.156E+03 -.213E+03 0.164E+03   -.170E+03 0.233E+03 -.164E+03   0.140E+02 -.199E+02 -.847E+00
   -.129E+03 -.224E+03 -.412E+03   0.119E+03 0.213E+03 0.448E+03   0.950E+01 0.114E+02 -.363E+02
   -.767E+02 -.154E+03 0.369E+03   0.974E+02 0.141E+03 -.392E+03   -.208E+02 0.127E+02 0.229E+02
   0.920E+02 0.111E+03 -.337E+03   -.113E+03 -.968E+02 0.361E+03   0.208E+02 -.141E+02 -.239E+02
   -.603E+02 0.164E+03 0.270E+03   0.352E+02 -.178E+03 -.288E+03   0.252E+02 0.144E+02 0.175E+02
   0.320E+02 0.129E+03 -.367E+03   -.511E+02 -.120E+03 0.394E+03   0.192E+02 -.907E+01 -.271E+02
   -.160E+03 0.175E+03 0.339E+03   0.155E+03 -.189E+03 -.365E+03   0.510E+01 0.138E+02 0.254E+02
   0.105E+03 0.138E+03 -.331E+03   -.123E+03 -.128E+03 0.355E+03   0.184E+02 -.107E+02 -.243E+02
   -.458E+02 0.154E+03 0.341E+03   0.258E+02 -.167E+03 -.367E+03   0.201E+02 0.131E+02 0.259E+02
   0.768E+00 -.265E+03 0.622E+01   -.123E+02 0.276E+03 -.335E+01   0.116E+02 -.106E+02 -.286E+01
   -.879E+02 -.155E+03 -.178E+03   0.857E+02 0.159E+03 0.191E+03   0.220E+01 -.418E+01 -.122E+02
   0.402E+03 -.714E+02 0.183E+03   -.433E+03 0.594E+02 -.192E+03   0.305E+02 0.121E+02 0.838E+01
   -.116E+03 0.370E+03 -.207E+02   0.139E+03 -.387E+03 0.337E+02   -.239E+02 0.171E+02 -.130E+02
   -.339E+03 -.407E+03 0.689E+02   0.348E+03 0.442E+03 -.704E+02   -.920E+01 -.358E+02 0.153E+01
   0.297E+03 0.163E+03 0.173E+03   -.320E+03 -.195E+03 -.177E+03   0.229E+02 0.320E+02 0.398E+01
   -.176E+03 0.234E+03 0.105E+03   0.214E+03 -.239E+03 -.110E+03   -.378E+02 0.585E+01 0.426E+01
   0.411E+03 -.318E+02 -.203E+03   -.430E+03 0.312E+02 0.219E+03   0.191E+02 0.684E+00 -.156E+02
   -.516E+02 0.418E+03 -.886E+02   0.720E+02 -.437E+03 0.111E+03   -.205E+02 0.183E+02 -.222E+02
   -.632E+01 -.364E+03 0.138E+03   -.117E+02 0.380E+03 -.163E+03   0.180E+02 -.160E+02 0.255E+02
   -.362E+03 0.722E+02 -.229E+02   0.389E+03 -.572E+02 0.112E+02   -.272E+02 -.150E+02 0.117E+02
   0.134E+03 -.396E+03 0.458E+02   -.164E+03 0.413E+03 -.578E+02   0.304E+02 -.168E+02 0.120E+02
   0.722E+02 -.332E+03 0.775E+02   -.990E+02 0.345E+03 -.976E+02   0.268E+02 -.133E+02 0.201E+02
   -.285E+03 -.116E+03 -.222E+03   0.301E+03 0.147E+03 0.234E+03   -.160E+02 -.319E+02 -.126E+02
   -.382E+03 0.273E+02 -.462E+02   0.409E+03 -.722E+01 0.376E+02   -.265E+02 -.202E+02 0.862E+01
   0.290E+03 0.908E+02 -.142E+03   -.276E+03 -.103E+03 0.151E+03   -.140E+02 0.121E+02 -.930E+01
   0.492E+02 0.212E+03 0.102E+03   -.473E+02 -.217E+03 -.109E+03   -.184E+01 0.509E+01 0.757E+01
   0.237E+02 0.183E+03 0.146E+03   -.432E+02 -.173E+03 -.144E+03   0.196E+02 -.947E+01 -.205E+01
   -.797E+02 -.236E+03 -.429E+03   0.893E+02 0.245E+03 0.452E+03   -.961E+01 -.870E+01 -.234E+02
   -.816E+02 -.252E+03 -.426E+03   0.840E+02 0.263E+03 0.446E+03   -.234E+01 -.113E+02 -.205E+02
   0.165E+03 0.135E+03 -.322E+03   -.192E+03 -.118E+03 0.345E+03   0.267E+02 -.173E+02 -.229E+02
   0.246E+02 0.121E+03 0.340E+03   -.479E+02 -.126E+03 -.367E+03   0.233E+02 0.440E+01 0.265E+02
   0.449E+01 -.217E+03 0.392E+03   0.679E+00 0.214E+03 -.424E+03   -.521E+01 0.298E+01 0.318E+02
   0.155E+03 0.381E+03 -.244E+03   -.161E+03 -.379E+03 0.269E+03   0.610E+01 -.206E+01 -.256E+02
   0.600E+02 0.316E+03 0.371E+03   -.637E+02 -.330E+03 -.389E+03   0.368E+01 0.139E+02 0.182E+02
   0.288E+03 0.437E+01 -.292E+03   -.297E+03 -.284E+02 0.317E+03   0.883E+01 0.241E+02 -.257E+02
   -.125E+03 -.103E+03 0.341E+03   0.145E+03 0.802E+02 -.365E+03   -.207E+02 0.226E+02 0.238E+02
   -.202E+03 -.170E+03 0.381E+03   0.226E+03 0.164E+03 -.412E+03   -.240E+02 0.627E+01 0.308E+02
   -.180E+02 -.393E+03 -.262E+03   0.423E+02 0.418E+03 0.276E+03   -.244E+02 -.250E+02 -.144E+02
   0.655E+02 0.290E+03 0.500E+03   -.706E+02 -.303E+03 -.525E+03   0.518E+01 0.137E+02 0.257E+02
   0.222E+03 -.243E+02 0.266E+03   -.222E+03 0.500E+02 -.277E+03   -.688E+00 -.258E+02 0.103E+02
   -.170E+03 0.325E+02 -.371E+03   0.170E+03 -.553E+02 0.395E+03   -.162E+00 0.229E+02 -.242E+02
   0.214E+03 -.745E+02 0.290E+03   -.209E+03 0.103E+03 -.301E+03   -.443E+01 -.288E+02 0.110E+02
   0.226E+03 0.750E+02 0.326E+03   -.228E+03 -.619E+02 -.345E+03   0.144E+01 -.132E+02 0.189E+02
   -.192E+03 0.428E+02 -.294E+03   0.185E+03 -.690E+02 0.307E+03   0.670E+01 0.262E+02 -.133E+02
   -.261E+03 0.620E+02 -.278E+03   0.259E+03 -.853E+02 0.291E+03   0.220E+01 0.233E+02 -.130E+02
   0.119E+03 -.345E+03 -.186E+02   -.121E+03 0.363E+03 0.233E+02   0.186E+01 -.178E+02 -.474E+01
   0.127E+03 -.461E+03 0.782E+01   -.130E+03 0.488E+03 -.107E+02   0.369E+01 -.267E+02 0.292E+01
   0.581E+02 0.181E+03 -.457E+02   -.511E+02 -.186E+03 0.232E+02   -.700E+01 0.594E+01 0.226E+02
   -.817E+02 -.137E+02 -.214E+03   0.745E+02 0.104E+02 0.209E+03   0.727E+01 0.334E+01 0.529E+01
   0.352E+02 0.124E+03 0.585E+01   -.348E+02 -.112E+03 -.331E+02   -.396E+00 -.125E+02 0.273E+02
   0.342E+03 0.303E+03 0.818E+02   -.359E+03 -.315E+03 -.921E+02   0.175E+02 0.120E+02 0.103E+02
   -.302E+03 -.901E+02 -.270E+02   0.319E+03 0.106E+03 0.319E+01   -.170E+02 -.158E+02 0.239E+02
   -.347E+03 -.610E+02 -.314E+02   0.363E+03 0.719E+02 0.671E+01   -.158E+02 -.110E+02 0.248E+02
   0.845E+02 -.116E+03 -.437E+01   -.937E+02 0.104E+03 -.182E+02   0.918E+01 0.119E+02 0.226E+02
   0.307E+03 0.978E+02 0.192E+02   -.327E+03 -.114E+03 0.440E+01   0.196E+02 0.166E+02 -.237E+02
   -.210E+02 0.159E+03 0.189E+02   0.234E+02 -.162E+03 0.742E+01   -.242E+01 0.317E+01 -.264E+02
   0.179E+03 -.154E+03 0.190E+03   -.174E+03 0.168E+03 -.179E+03   -.447E+01 -.137E+02 -.106E+02
   0.297E+03 -.844E+00 0.376E+02   -.325E+03 -.130E+01 -.394E+02   0.282E+02 0.214E+01 0.180E+01
   -.249E+03 0.464E+03 -.825E+02   0.259E+03 -.489E+03 0.917E+02   -.999E+01 0.246E+02 -.929E+01
   -.139E+03 0.450E+03 -.363E+02   0.141E+03 -.473E+03 0.434E+02   -.242E+01 0.232E+02 -.712E+01
   -.184E+03 -.177E+03 0.671E+02   0.198E+03 0.178E+03 -.426E+02   -.134E+02 -.100E+01 -.246E+02
   -.137E+03 -.200E+03 0.646E+02   0.136E+03 0.209E+03 -.410E+02   0.500E+00 -.912E+01 -.236E+02
   -.318E+02 -.394E+02 0.751E+02   0.264E+02 0.218E+02 -.560E+02   0.547E+01 0.177E+02 -.192E+02
 -----------------------------------------------------------------------------------------------
   0.744E+01 0.488E+02 0.737E+01   -.604E-13 0.878E-12 -.185E-11   -.800E+01 -.492E+02 -.673E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.42867      3.94304      7.25289        -0.002238      0.016507      0.009869
     -1.20631      2.63314     11.93751        -0.003105     -0.005074     -0.007629
     12.41788      2.78165      1.59656         0.000471      0.002849     -0.001508
      3.30573      7.84923      7.53054         0.000230      0.002157     -0.005809
      3.21982      2.90858      5.80623         0.005158     -0.001427     -0.000659
     -1.23805     10.51575     10.55031         0.004563     -0.000069      0.005566
      5.25567      9.21412      1.65432         0.006058      0.010830      0.007299
      8.40612      1.47324      2.99330        -0.004423     -0.001496     -0.003192
      8.76399      8.97202     12.41053        -0.002867     -0.004063     -0.003839
     -3.76171     11.52572     12.30748         0.001388     -0.000640     -0.000579
      5.70258      8.96404     12.20099        -0.001352      0.001185      0.002324
      8.39196      9.20815      1.70644         0.000992     -0.001506      0.003400
      1.46324      2.63538      1.61298        -0.010126     -0.013467     -0.006001
     -1.25608      5.26193      7.31643         0.003762      0.002510     -0.003205
      9.90425      4.16981      3.12566         0.003220      0.000641     -0.001778
      5.49312      1.34253      2.78179        -0.001559      0.008035      0.003826
      1.76957      5.20755     10.67383        -0.000564      0.000095      0.001617
      8.69518      1.28817      6.05258         0.000306     -0.003304     -0.002888
     -1.30961     10.54873      7.61021         0.000331      0.001982     -0.005434
      5.42116      6.67948      3.34737        -0.001629     -0.000023      0.003540
      1.80935     10.51306     10.70545         0.000564     -0.008523      0.004031
     -2.77196      7.86758     10.35089         0.001333     -0.000668      0.000914
      8.75299      6.59943      6.24982        -0.003804      0.003802     -0.000207
     -1.26559      5.21307     10.53536         0.010354      0.000073      0.001619
      5.68821      1.29005      5.99387         0.013486      0.012774      0.005552
      5.80749      6.80275      6.58625        -0.003879      0.015921     -0.011436
     -2.83265      7.80831      7.27903         0.012209      0.004722     -0.002107
      3.83662      3.97175      2.90128        -0.009424     -0.000332      0.001551
      3.30541      7.83306     10.69865        -0.002915     -0.009205      0.006850
     10.28881      4.03306      6.24945        -0.001865     -0.002032     -0.004353
      3.02230      0.05157      1.81081         0.001081     -0.005922      0.005367
      1.82742      5.21227      7.41362        -0.003308      0.000253      0.006630
      1.79184     10.38886      7.50873        -0.005894     -0.006312     -0.011324
      1.80482      2.48474     12.00031        -0.000424      0.001651     -0.008546
      8.39413      6.61288      3.14507        -0.002456      0.003314      0.004532
      4.30035     11.78896     11.99340        -0.002317     -0.001623     -0.006223
     10.89468      0.20654      1.47963        -0.000929     -0.000764     -0.001608
     12.12269      1.10491      1.61285         0.001400      0.004398      0.011033
     -1.40957      8.92377     10.21429         0.001658     -0.004940      0.003451
      0.11777      5.38844     11.17291        -0.002762     -0.004266      0.012026
     -1.72529      6.83948      6.79711         0.005553      0.007931     -0.009425
      2.54831      6.50716      6.92080         0.004672     -0.002870     -0.009821
      7.01930      1.66683      6.62792         0.009352      0.005101      0.010236
      5.28865     10.69386     11.77982         0.006494     -0.007581     -0.016605
      6.74331      9.75055      1.80913         0.008847      0.017216      0.009777
     -5.12579     10.51028     12.36809        -0.000808     -0.001855      0.006056
      8.59940      3.04904      3.09524         0.001986     -0.000822     -0.001672
      5.47016      5.69930      7.56672        -0.005857      0.004078      0.022419
      4.76685      2.90755      2.35701        -0.000983      0.004486     -0.005149
      2.43063      8.94740     11.22541         0.002650     -0.001989      0.009664
      0.34795     10.12760      7.15962        -0.006580     -0.000105     -0.022399
      9.34147      5.06385      6.89876        -0.005530      0.001216      0.008218
      0.31570      2.30309     11.47366        -0.001789     -0.007424     -0.021123
      2.09049      1.17816      2.31820        -0.011427     -0.006489      0.010778
      6.97412      6.34766      2.61993        -0.007162     -0.005254     -0.009392
     11.21368      3.53732      2.22722        -0.002203      0.008825     -0.003251
     -2.33717     11.02567     11.57060        -0.000576     -0.000166      0.001728
     -1.81289      3.81320     11.00190        -0.001045     -0.001582     -0.008028
     11.66435      4.09232      6.94393         0.001712      0.002877      0.008640
      4.82923      7.98143      7.00673         0.004789      0.001678     -0.010082
     -1.74966     11.68476      6.30540        -0.004688      0.008566      0.001358
      4.75618      8.02768     11.01592         0.003972     -0.007263      0.006331
      4.80334      8.16977      2.78343         0.010169      0.008131      0.016292
      4.31745      0.09176      2.63696        -0.002503      0.004852      0.013558
     -4.02355      7.71185      6.32788        -0.007521     -0.002908     -0.016594
      2.36196      3.72154     11.30279        -0.000451     -0.010796     -0.000927
      2.46851      3.93058      2.26008        -0.004693     -0.008611     -0.003372
      3.02511     11.70663     11.20703         0.001837     -0.004083     -0.005776
      8.74396      8.08290      3.03674        -0.008380     -0.003955      0.008507
      2.35555     11.63290      6.86099         0.003570      0.002179      0.001526
      2.67132      4.01326      6.89308        -0.001382     -0.008727      0.006621
     -4.11503      8.32724     11.23717        -0.002677      0.001323     -0.001212
      9.66358      0.83245      2.05898        -0.007270      0.000005     -0.011010
     -0.15475      2.89121      2.09914         0.002449      0.001765      0.006655
      0.23393     10.81297     11.16391        -0.002920     -0.008064      0.017072
     -2.22050      6.26967     10.97541        -0.002136      0.003184      0.011641
      0.45496      5.11583      6.80138        -0.001237     -0.001095     -0.012391
      2.57738      9.15229      6.92429        -0.008788     -0.000273     -0.009469
      4.61505      2.36071      6.62122         0.007562      0.006069      0.006082
      7.29665      8.60645     11.84047         0.007049      0.001124     -0.004409
      4.24118     10.58250      1.97851         0.001671      0.002838      0.016489
      2.59348      1.29168     11.57941        -0.001169     -0.014551     -0.016726
      9.40831      5.70930      2.44780        -0.000914     -0.001163     -0.006827
      7.22829      7.28988      6.80683        -0.000452      0.003259      0.000938
      7.07198      1.06058      2.21784        -0.004087      0.002409     -0.006559
     -2.31799      9.22629      7.19237        -0.006159      0.004761     -0.005660
      2.79325      6.49140     11.19258         0.002173      0.002156      0.008220
      4.39724      5.35710      2.82225        -0.006742      0.008359     -0.010418
     11.86404      1.41344     11.75333         0.001004     -0.004148     -0.013285
     -4.54440     10.45923      1.95477         0.011008     -0.006088      0.007651
      9.71157      2.63284      6.46191         0.004768      0.000258      0.000360
     -1.32065      3.02088     13.45982         0.004608     -0.008442      0.001800
     -1.36903     11.30345      9.11904         0.013486     -0.001543      0.001571
     -1.10113      5.10698      9.03208         0.008659      0.016523     -0.004270
      3.16459      7.77875      9.12393        -0.000216     -0.001394      0.000458
      5.63027      1.58230      4.53000         0.008520      0.017392     -0.006405
      4.86547      8.79614      0.15676         0.007998      0.011461      0.011548
      3.38292      0.36126      0.36543         0.000092      0.004274      0.002027
     10.50926      4.33644      4.77886         0.002698      0.007416      0.000766
      5.48684      6.50115      5.12585        -0.000208     -0.010454      0.006133
     -3.25196      7.41654      8.68721         0.001188     -0.002409      0.000317
      1.85642      5.15665      8.91295        -0.005370      0.003301     -0.004885
      3.63192      3.70472      4.46911         0.002151      0.009321     -0.001956
     10.72758      0.09209     13.56875         0.012213     -0.006720     -0.001943
      8.78331      8.37144      0.27205        -0.004700     -0.006878      0.004752
      8.57958      0.78725      4.42992         0.000839     -0.004236      0.001439
      2.08220     10.42683      8.98418        -0.017910     -0.014829      0.003867
      1.72920      2.71351     13.49449        -0.009904     -0.018100     -0.002123
      8.39085      6.20009      4.62494        -0.010031     -0.009502     -0.001003
 -----------------------------------------------------------------------------------
    total drift:                               -0.564757     -0.335334      0.640556


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1003.96190970 eV

  energy  without entropy=    -1003.96190970  energy(sigma->0) =    -1003.96190970
 
 d Force = 0.3539397E-04[ 0.194E-04, 0.514E-04]  d Energy = 0.3461051E-04 0.783E-06
 d Force = 0.1656845E+00[ 0.166E+00, 0.166E+00]  d Ewald  = 0.1360934E+00 0.296E-01


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


    POTLOK:  cpu time      2.2763: real time      2.2844


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


 stress matrix after NEB project (eV)
     -0.06836     -0.03262     -0.00889
     -0.03078     -0.13900      0.03470
     -0.00679      0.03498     -0.50343
  FORCES: max atom, RMS     0.023572    0.012067
  FORCE total and by dimension    0.125988    0.022419
  Stress total and by dimension    0.531034    0.503427


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time     88.4317: real time     88.7477
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    55420. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7033. kBytes
   fftplans  :       1592. kBytes
   grid      :       6477. kBytes
   one-center:        484. kBytes
   wavefun   :       9834. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      699.972
                            User time (sec):      684.089
                          System time (sec):       15.883
                         Elapsed time (sec):      702.566
  
                   Maximum memory used (kb):      364504.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       811793
                          Major page faults:            0
                 Voluntary context switches:        11786
