 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.08.25  03:42:39
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   10 groups


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


 INCAR:
 POTCAR:    PAW_PBE Na_pv 19Sep2006               
 POTCAR:    PAW_PBE Mg 13Apr2007                  
 POTCAR:    PAW_PBE Cd 06Sep2000                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE Cl 06Sep2000                  
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Na_pv 19Sep2006               
   VRHFIN =Na: p6s1                                                             
   LEXCH  = PE                                                                  
   EATOM  =   766.0439 eV,   56.3026 Ry                                         
                                                                                
   TITEL  = PAW_PBE Na_pv 19Sep2006                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.800    partial core radius                                     
   POMASS =   22.990; ZVAL   =    7.000    mass and valenz                      
   RCORE  =    2.200    outmost cutoff radius                                   
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)           
   ENMAX  =  259.561; ENMIN  =  194.671 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  368.056                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.245    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.259    radius for radial grids                                 
   RDEPT  =    1.738    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    5 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -1033.6933   2.0000                                         
     2  0  0.50       -56.7526   2.0000                                         
     2  1  1.50       -28.6721   6.0000                                         
     3  0  0.50        -2.7440   1.0000                                         
     3  2  1.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     1    -28.6720912     23  2.000                                             
     1      6.8029130     23  2.000                                             
     0     -2.7439560     23  2.200                                             
     0     34.0145650     23  2.200                                             
     2     -1.3605826     23  2.200                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density 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=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE Mg 13Apr2007                  
   VRHFIN =Mg: s2p0                                                             
   LEXCH  = PE                                                                  
   EATOM  =    23.0369 eV,    1.6932 Ry                                         
                                                                                
   TITEL  = PAW_PBE Mg 13Apr2007                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   24.305; ZVAL   =    2.000    mass and valenz                      
   RCORE  =    2.000    outmost cutoff radius                                   
   RWIGS  =    2.880; RWIGS  =    1.524    wigner-seitz radius (au A)           
   ENMAX  =  200.000; ENMIN  =  100.000 eV                                      
   RCLOC  =    1.506    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  454.734                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.045    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.025    radius for radial grids                                 
   RDEPT  =    1.942    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -1259.6230   2.0000                                         
     2  0  0.50       -79.8442   2.0000                                         
     2  1  1.50       -46.6121   6.0000                                         
     3  0  0.50        -4.7055   2.0000                                         
     3  1  0.50        -1.3660   0.0000                                         
     3  2  1.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -4.7054661     23  2.000                                             
     0     27.2116520     23  2.000                                             
     1      1.3605826     23  2.000                                             
     1     27.2116520     23  2.000                                             
     2     -1.3605826     23  2.000                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density 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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          13
 
 POTCAR:    PAW_PBE Cd 06Sep2000                  
   VRHFIN =Cd : s2 d10                                                          
   LEXCH  = PE                                                                  
   EATOM  =  1293.1815 eV,   95.0462 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cd 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =  112.411; ZVAL   =   12.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.980; RWIGS  =    1.577    wigner-seitz radius (au A)           
   ENMAX  =  274.336; ENMIN  =  205.752 eV                                      
   RCLOC  =    2.054    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  456.106                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.358    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.450    radius for radial grids                                 
   RDEPT  =    1.955    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
   12 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50    -26519.7817   2.0000                                         
     2  0  0.50     -3936.9612   2.0000                                         
     2  1  1.50     -3532.2230   6.0000                                         
     3  0  0.50      -733.7908   2.0000                                         
     3  1  1.50      -601.0792   6.0000                                         
     3  2  2.50      -393.5307  10.0000                                         
     4  0  0.50      -105.8977   2.0000                                         
     4  1  1.50       -66.9488   6.0000                                         
     4  2  2.50       -11.7331  10.0000                                         
     5  0  0.50        -5.6592   2.0000                                         
     5  1  0.50        -1.3606   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2    -11.7331479     23  2.300                                             
     2    -13.0937305     23  2.300                                             
     0     -5.6591502     23  2.300                                             
     0     -1.5561433     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1      8.3548275     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges 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=           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
    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 H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential 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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density 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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                              
   LEXCH  = PE                                                                  
   EATOM  =   264.5486 eV,   19.4438 Ry                                         
                                                                                
   TITEL  = PAW_PBE N 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  627.112                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.514    radius for radial grids                                 
   RDEPT  =    1.338    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -384.7179   2.0000                                         
     2  0  0.50       -18.5828   2.0000                                         
     2  1  0.50        -7.0898   3.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -18.5828119     23  1.200                                             
     0    -13.5018863     23  1.200                                             
     1     -7.0897853     23  1.500                                             
     1      9.5240782     23  1.500                                             
     2     -6.8029130      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density 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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE Cl 06Sep2000                  
   VRHFIN =Cl: s2p5                                                             
   LEXCH  = PE                                                                  
   EATOM  =   409.7259 eV,   30.1140 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cl 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   35.453; ZVAL   =    7.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.100; RWIGS  =    1.111    wigner-seitz radius (au A)           
   ENMAX  =  262.472; ENMIN  =  196.854 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  356.192                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.945    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.020    radius for radial grids                                 
   RDEPT  =    1.678    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -2751.1850   2.0000                                         
     2  0  0.50      -252.6861   2.0000                                         
     2  1  1.50      -191.6157   6.0000                                         
     3  0  0.50       -20.6916   2.0000                                         
     3  1  0.50        -8.5949   5.0000                                         
     3  2  1.50        -8.1635   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -20.6915656     23  1.900                                             
     0    -22.0521482     23  1.900                                             
     1     -8.5948577     23  1.900                                             
     1     -5.3847331     23  1.900                                             
     2     -8.1634956     23  1.900                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density 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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 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                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'large supercell' and for larger cells       |
|      it might be more efficient to use real space projection opertators     |
|      So try LREAL= Auto  in the INCAR   file.                               |
|      Mind: At the moment your POTCAR file does not contain real space       |
|       projectors, and has to be modified,  BUT if you                       |
|      want to do an extremely  accurate calculation you might also keep the  |
|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

  PAW_PBE Na_pv 19Sep2006               :
 energy of atom  1       EATOM= -766.0439
 kinetic energy error for atom=    0.0019 (will be added to EATOM!!)
  PAW_PBE Mg 13Apr2007                  :
 energy of atom  2       EATOM=  -23.0369
 kinetic energy error for atom=    0.0000 (will be added to EATOM!!)
  PAW_PBE Cd 06Sep2000                  :
 energy of atom  3       EATOM=-1293.1815
 kinetic energy error for atom=    0.0062 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  4       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  5       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  6       EATOM= -264.5486
 kinetic energy error for atom=    0.0125 (will be added to EATOM!!)
  PAW_PBE Cl 06Sep2000                  :
 energy of atom  7       EATOM= -409.7259
 kinetic energy error for atom=    0.0023 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  8       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Na Mg Cd  H  C  N Cl  O                 
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 3.2, (02/03/18)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0
 
 POSCAR: Na Mg Cd  H  C  N Cl  O                 
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.981  0.983  0.367-
   2  0.368  0.979  0.986-
   3  0.985  0.365  0.981-
   4  0.865  0.003  0.503- 118 2.11 115 2.12 112 2.17 117 2.17 208 2.57   9 3.63
   5  0.138  0.004  0.504- 113 2.11 116 2.12 114 2.14 119 2.14 208 2.60  10 3.64
   6  0.504  0.137  0.003- 121 2.13 124 2.14 122 2.15 127 2.16 209 2.51  13 3.61  14 3.64
   7  0.001  0.501  0.867- 134 2.11 131 2.12 128 2.17 133 2.18 210 2.57  11 3.64
   8  0.002  0.504  0.139- 129 2.11 132 2.12 130 2.14 135 2.14 210 2.60  12 3.66
   9  1.000  0.866  0.502- 141 2.09 136 2.11 139 2.14 142 2.17 208 2.59   4 3.63
  10  0.003  0.141  0.505- 138 2.13 143 2.13 137 2.15 140 2.16 208 2.60   5 3.64
  11  0.865  0.503  0.002- 147 2.11 150 2.12 149 2.16 144 2.18 210 2.59   7 3.64
  12  0.139  0.505  0.003- 148 2.12 145 2.12 151 2.15 146 2.15 210 2.61   8 3.66
  13  0.503  0.003  0.139- 155 2.11 158 2.13 152 2.13 157 2.15 209 2.60   6 3.61
  14  0.502  0.999  0.869- 153 2.12 156 2.13 159 2.17 154 2.19 209 2.56   6 3.64
  15  0.497  0.841  0.003- 211 2.19 126 2.30 123 2.31 120 2.32 125 2.57 209 3.07
  16  0.891  0.729  0.271-  40 1.09
  17  0.110  0.270  0.737-  41 1.09
  18  0.104  0.266  0.266-  42 1.09
  19  0.892  0.730  0.729-  43 1.09
  20  0.112  0.723  0.723-  44 1.09
  21  0.899  0.268  0.267-  45 1.09
  22  0.889  0.272  0.730-  46 1.09
  23  0.108  0.732  0.273-  47 1.09
  24  0.271  0.887  0.722-  48 1.09
  25  0.735  0.109  0.271-  49 1.09
  26  0.265  0.103  0.265-  50 1.09
  27  0.730  0.891  0.727-  51 1.09
  28  0.726  0.113  0.726-  52 1.09
  29  0.268  0.895  0.278-  53 1.09
  30  0.729  0.890  0.275-  54 1.09
  31  0.269  0.106  0.737-  55 1.09
  32  0.727  0.272  0.890-  56 1.09
  33  0.271  0.736  0.114-  57 1.09
  34  0.264  0.265  0.104-  58 1.09
  35  0.730  0.728  0.888-  59 1.09
  36  0.724  0.725  0.117-  60 1.09
  37  0.268  0.266  0.900-  61 1.09
  38  0.271  0.729  0.886-  62 1.09
  39  0.736  0.269  0.109-  63 1.09
  40  0.843  0.752  0.250-  16 1.09  88 1.40 108 1.40
  41  0.156  0.246  0.760-  17 1.09 109 1.40  89 1.40
  42  0.151  0.242  0.242-  18 1.09 106 1.40  90 1.40
  43  0.844  0.752  0.752-  19 1.09 107 1.40  91 1.41
  44  0.159  0.747  0.746-  20 1.09 110 1.40  92 1.40
  45  0.851  0.245  0.245-  21 1.09  93 1.40 111 1.40
  46  0.841  0.249  0.753-  22 1.09 104 1.40  94 1.40
  47  0.156  0.755  0.251-  23 1.09  95 1.40 105 1.40
  48  0.249  0.840  0.745-  24 1.09  96 1.40  92 1.40
  49  0.759  0.156  0.247-  25 1.09  93 1.40  97 1.40
  50  0.241  0.150  0.241-  26 1.09  90 1.40  98 1.40
  51  0.753  0.843  0.751-  27 1.09  91 1.40  99 1.40
  52  0.750  0.160  0.750-  28 1.09  94 1.40 100 1.40
  53  0.246  0.847  0.254-  29 1.09 101 1.40  95 1.40
  54  0.751  0.842  0.252-  30 1.09  88 1.40 102 1.40
  55  0.246  0.154  0.760-  31 1.09 103 1.40  89 1.40
  56  0.750  0.249  0.842-  32 1.09 104 1.40 100 1.40
  57  0.247  0.758  0.162-  33 1.09 101 1.40 105 1.40
  58  0.241  0.241  0.151-  34 1.09 106 1.40  98 1.40
  59  0.753  0.752  0.841-  35 1.09 107 1.40  99 1.41
  60  0.749  0.750  0.163-  36 1.09 108 1.40 102 1.40
  61  0.245  0.243  0.852-  37 1.09 109 1.40 103 1.40
  62  0.248  0.750  0.838-  38 1.09 110 1.40  96 1.40
  63  0.759  0.246  0.156-  39 1.09 111 1.40  97 1.40
  64  0.846  0.846  0.342- 187 1.35 160 1.36  88 1.46
  65  0.155  0.155  0.666- 161 1.35 186 1.35  89 1.46
  66  0.150  0.151  0.336- 162 1.35 185 1.36  90 1.46
  67  0.847  0.847  0.660- 184 1.35 163 1.35  91 1.46
  68  0.157  0.841  0.654- 189 1.35 164 1.35  92 1.46
  69  0.854  0.152  0.337- 165 1.35 188 1.36  93 1.46
  70  0.843  0.158  0.659- 166 1.35 191 1.35  94 1.46
  71  0.150  0.851  0.341- 190 1.35 167 1.36  95 1.46
  72  0.339  0.845  0.840- 168 1.35 207 1.36  96 1.46
  73  0.664  0.155  0.157- 206 1.35 169 1.35  97 1.46
  74  0.334  0.150  0.150- 205 1.35 170 1.36  98 1.46
  75  0.661  0.845  0.843- 171 1.36 204 1.36  99 1.45
  76  0.657  0.157  0.843- 201 1.35 172 1.35 100 1.46
  77  0.335  0.856  0.160- 173 1.35 200 1.36 101 1.46
  78  0.657  0.843  0.164- 174 1.35 203 1.36 102 1.46
  79  0.336  0.149  0.856- 202 1.35 175 1.36 103 1.46
  80  0.845  0.340  0.847- 176 1.35 197 1.36 104 1.46
  81  0.156  0.664  0.158- 177 1.35 196 1.35 105 1.46
  82  0.150  0.336  0.150- 178 1.35 199 1.35 106 1.46
  83  0.847  0.660  0.845- 179 1.35 198 1.35 107 1.46
  84  0.843  0.658  0.158- 195 1.35 180 1.35 108 1.46
  85  0.152  0.336  0.856- 181 1.35 194 1.36 109 1.46
  86  0.157  0.657  0.842- 182 1.35 193 1.35 110 1.46
  87  0.854  0.336  0.151- 192 1.35 183 1.36 111 1.46
  88  0.813  0.812  0.281-  54 1.40  40 1.40  64 1.46
  89  0.186  0.185  0.730-  41 1.40  55 1.40  65 1.46
  90  0.181  0.181  0.272-  42 1.40  50 1.40  66 1.46
  91  0.814  0.813  0.721-  51 1.40  43 1.41  67 1.46
  92  0.189  0.808  0.716-  48 1.40  44 1.40  68 1.46
  93  0.820  0.185  0.276-  45 1.40  49 1.40  69 1.46
  94  0.811  0.190  0.721-  52 1.40  46 1.40  70 1.46
  95  0.185  0.816  0.282-  53 1.40  47 1.40  71 1.46
  96  0.278  0.811  0.807-  48 1.40  62 1.40  72 1.46
  97  0.728  0.186  0.187-  63 1.40  49 1.40  73 1.46
  98  0.271  0.180  0.181-  58 1.40  50 1.40  74 1.46
  99  0.723  0.813  0.811-  51 1.40  59 1.41  75 1.45
 100  0.719  0.189  0.811-  52 1.40  56 1.40  76 1.46
 101  0.276  0.818  0.194-  53 1.40  57 1.40  77 1.46
 102  0.719  0.811  0.194-  54 1.40  60 1.40  78 1.46
 103  0.275  0.183  0.822-  55 1.40  61 1.40  79 1.46
 104  0.811  0.279  0.813-  56 1.40  46 1.40  80 1.46
 105  0.187  0.726  0.191-  57 1.40  47 1.40  81 1.46
 106  0.181  0.272  0.181-  58 1.40  42 1.40  82 1.46
 107  0.814  0.722  0.812-  59 1.40  43 1.40  83 1.46
 108  0.811  0.720  0.191-  60 1.40  40 1.40  84 1.46
 109  0.185  0.274  0.822-  61 1.40  41 1.40  85 1.46
 110  0.189  0.719  0.808-  62 1.40  44 1.40  86 1.46
 111  0.821  0.275  0.185-  63 1.40  45 1.40  87 1.46
 112  0.868  0.920  0.424- 160 1.33 139 1.36   4 2.17
 113  0.135  0.086  0.580- 161 1.32 138 1.35   5 2.11
 114  0.132  0.084  0.424- 162 1.33 137 1.35   5 2.14
 115  0.868  0.919  0.577- 163 1.32 136 1.35   4 2.12
 116  0.135  0.916  0.573- 164 1.32 141 1.35   5 2.12
 117  0.881  0.078  0.417- 165 1.33 140 1.35   4 2.17
 118  0.864  0.090  0.573- 166 1.32 143 1.35   4 2.11
 119  0.130  0.926  0.423- 167 1.32 142 1.35   5 2.14
 120  0.416  0.871  0.917- 168 1.32 159 1.35  15 2.32
 121  0.579  0.137  0.087- 169 1.32 158 1.35   6 2.13
 122  0.423  0.135  0.083- 170 1.32 157 1.35   6 2.15
 123  0.578  0.864  0.915- 171 1.31 156 1.35  15 2.31
 124  0.575  0.137  0.916- 172 1.32 153 1.35   6 2.14
 125  0.401  0.898  0.079- 173 1.34 152 1.35  15 2.57
 126  0.569  0.864  0.098- 174 1.32 155 1.35  15 2.30
 127  0.421  0.131  0.926- 175 1.32 154 1.35   6 2.16
 128  0.919  0.421  0.872- 176 1.33 149 1.36   7 2.17
 129  0.085  0.579  0.136- 177 1.32 148 1.35   8 2.11
 130  0.082  0.423  0.132- 178 1.32 151 1.35   8 2.14
 131  0.919  0.577  0.867- 179 1.32 150 1.35   7 2.12
 132  0.916  0.576  0.137- 180 1.32 147 1.35   8 2.12
 133  0.077  0.415  0.883- 181 1.33 146 1.35   7 2.18
 134  0.087  0.572  0.864- 182 1.32 145 1.35   7 2.11
 135  0.925  0.422  0.132- 183 1.32 144 1.35   8 2.14
 136  0.919  0.869  0.578- 184 1.32 115 1.35   9 2.11
 137  0.083  0.135  0.424- 185 1.33 114 1.35  10 2.15
 138  0.086  0.137  0.580- 186 1.32 113 1.35  10 2.13
 139  0.917  0.868  0.425- 187 1.32 112 1.36   9 2.14
 140  0.924  0.135  0.423- 188 1.32 117 1.35  10 2.16
 141  0.087  0.863  0.570- 189 1.32 116 1.35   9 2.09
 142  0.072  0.884  0.415- 190 1.34 119 1.35   9 2.17
 143  0.916  0.139  0.576- 191 1.32 118 1.35  10 2.13
 144  0.881  0.416  0.076- 192 1.33 135 1.35  11 2.18
 145  0.136  0.576  0.916- 193 1.32 134 1.35  12 2.12
 146  0.134  0.422  0.925- 194 1.32 133 1.35  12 2.15
 147  0.864  0.573  0.088- 195 1.32 132 1.35  11 2.11
 148  0.136  0.580  0.086- 196 1.32 129 1.35  12 2.12
 149  0.866  0.424  0.920- 197 1.32 128 1.36  11 2.16
 150  0.869  0.578  0.918- 198 1.32 131 1.35  11 2.12
 151  0.132  0.424  0.082- 199 1.33 130 1.35  12 2.15
 152  0.420  0.926  0.142- 200 1.32 125 1.35  13 2.13
 153  0.572  0.088  0.864- 201 1.32 124 1.35  14 2.12
 154  0.415  0.074  0.883- 202 1.33 127 1.35  14 2.19
 155  0.575  0.917  0.145- 203 1.32 126 1.35  13 2.11
 156  0.578  0.916  0.866- 204 1.32 123 1.35  14 2.13
 157  0.422  0.082  0.131- 205 1.33 122 1.35  13 2.15
 158  0.578  0.087  0.138- 206 1.32 121 1.35  13 2.13
 159  0.423  0.917  0.862- 207 1.33 120 1.35  14 2.17
 160  0.823  0.907  0.372- 112 1.33  64 1.36
 161  0.179  0.096  0.633- 113 1.32  65 1.35
 162  0.175  0.092  0.370- 114 1.33  66 1.35
 163  0.822  0.906  0.629- 115 1.32  67 1.35
 164  0.179  0.903  0.625- 116 1.32  68 1.35
 165  0.837  0.088  0.363- 117 1.33  69 1.35
 166  0.819  0.101  0.624- 118 1.32  70 1.35
 167  0.179  0.907  0.377- 119 1.32  71 1.36
 168  0.364  0.826  0.904- 120 1.32  72 1.35
 169  0.633  0.180  0.098- 121 1.32  73 1.35
 170  0.369  0.178  0.093- 122 1.32  74 1.36
 171  0.630  0.819  0.902- 123 1.31  75 1.36
 172  0.627  0.181  0.903- 124 1.32  76 1.35
 173  0.347  0.853  0.090- 125 1.34  77 1.35
 174  0.620  0.817  0.109- 126 1.32  78 1.35
 175  0.373  0.179  0.910- 127 1.32  79 1.36
 176  0.907  0.369  0.826- 128 1.33  80 1.35
 177  0.096  0.631  0.181- 129 1.32  81 1.35
 178  0.092  0.369  0.175- 130 1.32  82 1.35
 179  0.906  0.628  0.821- 131 1.32  83 1.35
 180  0.904  0.628  0.181- 132 1.32  84 1.35
 181  0.088  0.361  0.839- 133 1.33  85 1.35
 182  0.099  0.622  0.817- 134 1.32  86 1.35
 183  0.909  0.373  0.179- 135 1.32  87 1.36
 184  0.907  0.823  0.629- 136 1.32  67 1.35
 185  0.092  0.177  0.369- 137 1.33  66 1.36
 186  0.097  0.181  0.634- 138 1.32  65 1.35
 187  0.905  0.822  0.374- 139 1.32  64 1.35
 188  0.909  0.182  0.373- 140 1.32  69 1.36
 189  0.099  0.816  0.620- 141 1.32  68 1.35
 190  0.084  0.837  0.364- 142 1.34  71 1.35
 191  0.904  0.182  0.629- 143 1.32  70 1.35
 192  0.837  0.362  0.087- 144 1.33  87 1.35
 193  0.180  0.628  0.903- 145 1.32  86 1.35
 194  0.181  0.373  0.909- 146 1.32  85 1.36
 195  0.818  0.625  0.100- 147 1.32  84 1.35
 196  0.180  0.632  0.099- 148 1.32  81 1.35
 197  0.819  0.373  0.905- 149 1.32  80 1.36
 198  0.824  0.630  0.906- 150 1.32  83 1.35
 199  0.175  0.369  0.092- 151 1.33  82 1.35
 200  0.380  0.901  0.193- 152 1.32  77 1.36
 201  0.623  0.099  0.818- 153 1.32  76 1.35
 202  0.361  0.084  0.839- 154 1.33  79 1.35
 203  0.629  0.906  0.186- 155 1.32  78 1.36
 204  0.630  0.905  0.820- 156 1.32  75 1.36
 205  0.367  0.090  0.173- 157 1.33  74 1.35
 206  0.631  0.097  0.182- 158 1.32  73 1.35
 207  0.374  0.902  0.814- 159 1.33  72 1.36
 208  0.001  0.003  0.508-   4 2.57   9 2.59  10 2.60   5 2.60
 209  0.511  0.004  0.003-   6 2.51  14 2.56  13 2.60  15 3.07
 210  0.002  0.508  0.002-   7 2.57  11 2.59   8 2.60  12 2.61
 211  0.495  0.733  0.046-  15 2.19
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 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=    550
   number of dos      NEDOS =    301   number of ions     NIONS =    211
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  18392
   dimension x,y,z NGX =   144 NGY =  140 NGZ =  144
   dimension x,y,z NGXF=   288 NGYF=  280 NGZF=  288
   support grid    NGXF=   288 NGYF=  280 NGZF=  288
   ions per type =               3  11   1  24  72  96   3   1
 NGX,Y,Z   is equivalent  to a cutoff of  12.62, 12.37, 12.61 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.24, 24.73, 25.22 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   141 NGY =  140 NGZ =  141
 SYSTEM =  unknown system                          
 POSCAR =  Na Mg Cd  H  C  N Cl  O                 

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    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  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  35.27 34.99 35.30*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    150;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    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     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
   ROPT   =    0.00000   0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    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 =****** mass=  -0.822E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  22.99 24.30112.41  1.00 12.01 14.00 35.45 16.00
  Ionic Valenz
   ZVAL   =   7.00  2.00 12.00  1.00  4.00  5.00  7.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00
   NELECT =     874.0000    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
   ISMEAR =     0;   SIGMA  =   0.01  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 = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.45E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      32.12       216.77
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.827088  1.562969  9.307389  0.684074
  Thomas-Fermi vector in A             =   1.939231
 
 Write flags
   LWAVE  =      T    write 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 =     11    0 simple, 1 ext, 2 COOP (PROOUT)


 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

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   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

 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
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser 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

 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



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


 Static calculation
 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          113
 reciprocal 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  =   0.01


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


  energy-cutoff  :      520.00
  volume of cell :     6777.69
      direct lattice vectors                 reciprocal lattice vectors
    18.969100000  0.000000000  0.000000000     0.052717314  0.000032571  0.000028793
    -0.011628180 18.820496408  0.000000000     0.000000000  0.053133561 -0.000008792
    -0.010371114  0.003141375 18.984696907     0.000000000  0.000000000  0.052674004

  length of vectors
    18.969100000 18.820500000 18.984700000     0.052717332  0.053133562  0.052674004


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     6777.69
      direct lattice vectors                 reciprocal lattice vectors
    18.969100000  0.000000000  0.000000000     0.052717314  0.000032571  0.000028793
    -0.011628180 18.820496408  0.000000000     0.000000000  0.053133561 -0.000008792
    -0.010371114  0.003141375 18.984696907     0.000000000  0.000000000  0.052674004

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.98128042  0.98340651  0.36651046
   0.36847262  0.97919745  0.98616744
   0.98452879  0.36460930  0.98111864
   0.86530223  0.00279808  0.50254582
   0.13788437  0.00387751  0.50402016
   0.50404334  0.13704099  0.00337061
   0.00134859  0.50083576  0.86660588
   0.00248548  0.50386792  0.13868328
   0.99995276  0.86591146  0.50187212
   0.00287234  0.14130260  0.50453900
   0.86518248  0.50274789  0.00162973
   0.13923169  0.50465727  0.00305299
   0.50254675  0.00286932  0.13944126
   0.50217866  0.99925906  0.86854007
   0.49714713  0.84120790  0.00307722
   0.89117006  0.72930583  0.27128218
   0.10971929  0.26971796  0.73664437
   0.10442277  0.26590509  0.26555072
   0.89209491  0.72969698  0.72918783
   0.11225368  0.72324914  0.72327834
   0.89910681  0.26803867  0.26710882
   0.88932412  0.27214510  0.73026712
   0.10801423  0.73185009  0.27313367
   0.27120809  0.88731202  0.72177081
   0.73514561  0.10887319  0.27139069
   0.26461922  0.10312253  0.26509193
   0.73021925  0.89074616  0.72743484
   0.72595747  0.11260166  0.72609745
   0.26830195  0.89465263  0.27800971
   0.72854123  0.88961972  0.27546450
   0.26887980  0.10621001  0.73692933
   0.72705907  0.27172904  0.88962758
   0.27063021  0.73565331  0.11447694
   0.26433350  0.26484600  0.10403432
   0.72965832  0.72840161  0.88819906
   0.72403114  0.72549960  0.11695209
   0.26781273  0.26573858  0.90022243
   0.27102293  0.72866659  0.88592987
   0.73553712  0.26894709  0.10894722
   0.84274921  0.75178595  0.24994289
   0.15622679  0.24561156  0.76034714
   0.15078140  0.24173596  0.24167465
   0.84434188  0.75243226  0.75170860
   0.15919095  0.74727177  0.74627739
   0.85114386  0.24528951  0.24498258
   0.84149876  0.24933008  0.75255824
   0.15576294  0.75546626  0.25147939
   0.24876114  0.83968552  0.74543618
   0.75890404  0.15571496  0.24741138
   0.24090917  0.15015287  0.24145289
   0.75333615  0.84318882  0.75055557
   0.74955240  0.15952627  0.75009836
   0.24612004  0.84689695  0.25433116
   0.75143037  0.84196702  0.25236168
   0.24579040  0.15359165  0.76045249
   0.75025708  0.24915998  0.84217410
   0.24724846  0.75756294  0.16215429
   0.24074356  0.24120173  0.15080409
   0.75318776  0.75160225  0.84119331
   0.74883392  0.74953327  0.16293070
   0.24520352  0.24342676  0.85231595
   0.24845430  0.75040785  0.83776897
   0.75919551  0.24580489  0.15594508
   0.84600482  0.84605670  0.34151401
   0.15493492  0.15471154  0.66598324
   0.14985182  0.15058450  0.33584471
   0.84689470  0.84659810  0.66009060
   0.15665109  0.84087929  0.65395355
   0.85426607  0.15237169  0.33715155
   0.84349707  0.15811117  0.65872108
   0.15006246  0.85146363  0.34121430
   0.33853817  0.84548678  0.84010770
   0.66447529  0.15520942  0.15652396
   0.33449203  0.14980424  0.14953570
   0.66142880  0.84491031  0.84314383
   0.65709927  0.15720582  0.84308852
   0.33469780  0.85564312  0.15972391
   0.65655801  0.84323787  0.16384196
   0.33583546  0.14898343  0.85565654
   0.84483922  0.34003082  0.84713546
   0.15555954  0.66354645  0.15800042
   0.14958412  0.33553574  0.14988967
   0.84709681  0.66019908  0.84535350
   0.84348470  0.65841374  0.15807890
   0.15207977  0.33568628  0.85554223
   0.15674792  0.65685122  0.84166105
   0.85446226  0.33603985  0.15065766
   0.81278275  0.81238444  0.28065921
   0.18644689  0.18522935  0.72951389
   0.18089178  0.18094399  0.27192112
   0.81395509  0.81322002  0.72116348
   0.18904144  0.80796978  0.71551419
   0.82044466  0.18524288  0.27602864
   0.81058732  0.18956488  0.72099861
   0.18508997  0.81618690  0.28245855
   0.27828131  0.81098956  0.80662283
   0.72808927  0.18614340  0.18741621
   0.27096410  0.18045016  0.18097260
   0.72298191  0.81253347  0.81069453
   0.71940308  0.18923534  0.81075827
   0.27639906  0.81822614  0.19351639
   0.71939851  0.81052230  0.19355326
   0.27508250  0.18265928  0.82183930
   0.81128875  0.27901526  0.81313018
   0.18719999  0.72581341  0.19144209
   0.18069433  0.27180001  0.18111377
   0.81396341  0.72173651  0.81194238
   0.81073150  0.72040131  0.19090534
   0.18543235  0.27446770  0.82181560
   0.18893943  0.71853381  0.80759572
   0.82068966  0.27517341  0.18460289
   0.86778852  0.91966168  0.42359486
   0.13518319  0.08605080  0.57977644
   0.13235991  0.08402684  0.42437917
   0.86782436  0.91919553  0.57742665
   0.13538813  0.91555658  0.57319588
   0.88116841  0.07795862  0.41703484
   0.86443589  0.08951415  0.57273867
   0.12959330  0.92580834  0.42259037
   0.41590277  0.87064443  0.91670307
   0.57897865  0.13686763  0.08701061
   0.42304914  0.13519567  0.08286990
   0.57835188  0.86388879  0.91495482
   0.57458206  0.13734458  0.91577180
   0.40073285  0.89758846  0.07946927
   0.56935593  0.86396675  0.09770132
   0.42144677  0.13136118  0.92550069
   0.91905711  0.42110642  0.87160622
   0.08504584  0.57911136  0.13586838
   0.08188514  0.42346460  0.13241981
   0.91853433  0.57653290  0.86736333
   0.91624184  0.57570481  0.13678754
   0.07685169  0.41485662  0.88258138
   0.08731100  0.57162705  0.86433669
   0.92458590  0.42182021  0.13184198
   0.91868071  0.86903103  0.57767001
   0.08267287  0.13521471  0.42403574
   0.08555407  0.13739796  0.58007405
   0.91737871  0.86788387  0.42489222
   0.92445031  0.13480688  0.42260617
   0.08696373  0.86304634  0.56966935
   0.07239782  0.88364596  0.41521442
   0.91609922  0.13887523  0.57591649
   0.88103234  0.41572824  0.07581738
   0.13589286  0.57561191  0.91618845
   0.13354989  0.42186100  0.92523521
   0.86430194  0.57328633  0.08809148
   0.13569408  0.57986940  0.08598768
   0.86612654  0.42350644  0.91951112
   0.86895712  0.57791755  0.91835493
   0.13213427  0.42355640  0.08224624
   0.42016519  0.92573459  0.14182950
   0.57184281  0.08760102  0.86439410
   0.41522735  0.07417586  0.88288689
   0.57472609  0.91742936  0.14450955
   0.57792742  0.91610707  0.86590795
   0.42210311  0.08247598  0.13085065
   0.57773274  0.08681156  0.13795532
   0.42271654  0.91669693  0.86228609
   0.82281292  0.90702458  0.37156980
   0.17910127  0.09585833  0.63303355
   0.17479728  0.09240294  0.36954922
   0.82238463  0.90620859  0.62854361
   0.17945675  0.90269751  0.62541741
   0.83687166  0.08799122  0.36341218
   0.81857398  0.10055258  0.62407738
   0.17851597  0.90691206  0.37716062
   0.36362594  0.82582788  0.90384430
   0.63281272  0.18019096  0.09762020
   0.36856499  0.17787825  0.09331147
   0.62977348  0.81901225  0.90178843
   0.62735223  0.18128864  0.90338919
   0.34676565  0.85320321  0.08977494
   0.61978834  0.81697891  0.10866805
   0.37256220  0.17852731  0.90961368
   0.90671925  0.36899053  0.82608114
   0.09643888  0.63097008  0.18143824
   0.09158602  0.36870970  0.17519900
   0.90587556  0.62758389  0.82117666
   0.90421027  0.62846437  0.18099683
   0.08750922  0.36069377  0.83856540
   0.09934201  0.62203688  0.81721241
   0.90913912  0.37276316  0.17899838
   0.90662782  0.82310020  0.62891339
   0.09242338  0.17734820  0.36892030
   0.09691472  0.18093463  0.63359452
   0.90480155  0.82157745  0.37388377
   0.90875398  0.18170494  0.37336546
   0.09924218  0.81581764  0.61983133
   0.08430620  0.83660156  0.36395577
   0.90396779  0.18226104  0.62925577
   0.83672420  0.36178578  0.08660344
   0.17980207  0.62847616  0.90302627
   0.18093009  0.37313113  0.90945618
   0.81832689  0.62463255  0.10040929
   0.18035369  0.63229733  0.09880168
   0.81945312  0.37321738  0.90524279
   0.82378636  0.62979343  0.90563205
   0.17495833  0.36879480  0.09195775
   0.37985311  0.90059497  0.19278001
   0.62305175  0.09911954  0.81845552
   0.36141874  0.08422547  0.83874818
   0.62906966  0.90565646  0.18649231
   0.62956892  0.90523981  0.82049717
   0.36690907  0.09033696  0.17300987
   0.63077265  0.09732784  0.18201713
   0.37446425  0.90199657  0.81391976
   0.00088581  0.00343045  0.50844794
   0.51087305  0.00368381  0.00280384
   0.00154747  0.50775568  0.00191259
   0.49458555  0.73337631  0.04579267
 
 position of ions in cartesian coordinates  (Angst):
  18.59877000 18.50935000  6.95809000
   6.96798000 18.43208000 18.72209000
  18.66121000  6.86521000 18.62624000
  16.40876000  0.05424000  9.54068000
   2.61027000  0.07456000  9.56867000
   9.55962000  2.57919000  0.06399000
   0.01077000  9.42870000 16.45225000
   0.03985000  9.48348000  2.63286000
  18.95293000 16.29846000  9.52789000
   0.04761000  2.66097000  9.57852000
  16.40587000  9.46197000  0.03094000
   2.63520000  9.49791000  0.05796000
   9.53138000  0.05444000  2.64725000
   9.50525000 18.80928000 16.48897000
   9.42062000 15.83196000  0.05842000
  16.89340000 13.72675000  5.15021000
   2.07050000  5.07854000 13.98497000
   1.97496000  5.00530000  5.04140000
  16.90619000 13.73555000 13.84341000
   2.11344000 13.61418000 13.73122000
  17.04936000  5.04546000  5.07098000
  16.85894000  5.12420000 13.86390000
   2.03759000 13.77464000  5.18536000
   5.12677000 16.70192000 13.70260000
  13.94097000  2.04990000  5.15227000
   5.01564000  1.94165000  5.03269000
  13.83370000 16.76657000 13.81013000
  13.76192000  2.12150000 13.78474000
   5.07616000 16.83868000  5.27793000
  13.80657000 16.74395000  5.22961000
   5.09153000  2.00124000 13.99038000
  13.77927000  5.11687000 16.88931000
   5.12387000 13.84572000  2.17331000
   5.01001000  4.98486000  1.97506000
  13.82328000 13.71167000 16.86219000
  13.72457000 13.65463000  2.22030000
   5.06774000  5.00416000 17.09045000
   5.12340000 13.71665000 16.81911000
  13.94822000  5.06206000  2.06833000
  15.97486000 14.14977000  4.74509000
   2.95274000  4.62492000 14.43496000
   2.85487000  4.55035000  4.58812000
  15.99986000 14.16351000 14.27096000
   3.00328000 14.06637000 14.16785000
  16.14004000  4.61724000  4.65092000
  15.95177000  4.69488000 14.28709000
   2.94329000 14.21904000  4.77426000
   4.70128000 15.80564000 14.15188000
  14.39135000  2.93141000  4.69703000
   4.56558000  2.82671000  4.58391000
  14.27252000 15.87159000 14.24907000
  14.20870000  3.00472000 14.24039000
   4.65619000 15.93982000  4.82840000
  14.24155000 15.84703000  4.79101000
   4.65275000  2.89306000 14.43696000
  14.22007000  4.69196000 15.98842000
   4.67959000 14.25822000  3.07845000
   4.56232000  4.54001000  2.86297000
  14.26983000 14.14817000 15.96980000
  14.19430000 14.10710000  3.09319000
   4.63962000  4.58409000 16.18096000
   4.69554000 14.12568000 15.90479000
  14.39678000  4.62666000  2.96057000
  16.03457000 15.92428000  6.48354000
   2.93027000  2.91384000 12.64349000
   2.83732000  2.83513000  6.37591000
  16.04814000 15.93547000 12.53162000
   2.95497000 15.82782000 12.41511000
  16.19939000  2.86877000  6.40072000
  15.99171000  2.97780000 12.50562000
   2.83311000 16.02604000  6.47785000
   6.40322000 15.91512000 15.94919000
  12.60107000  2.92161000  2.97156000
   6.34172000  2.81986000  2.83889000
  12.52814000 15.90428000 16.00683000
  12.45401000  2.96134000 16.00578000
   6.33731000 16.10413000  3.03231000
  12.44281000 15.87067000  3.11049000
   6.35989000  2.80663000 16.24438000
  16.01310000  6.40221000 16.08261000
   2.94147000 12.48877000  2.99959000
   2.83202000  6.31542000  2.84561000
  16.05222000 12.42793000 16.04878000
  15.99085000 12.39217000  3.00108000
   2.87204000  6.32047000 16.24221000
   2.95700000 12.36491000 15.97868000
  16.20291000  6.32491000  2.86019000
  15.40540000 15.29036000  5.32823000
   3.52701000  3.48840000 13.84960000
   3.42643000  3.40631000  5.16234000
  15.42306000 15.30747000 13.69107000
   3.56913000 15.20864000 13.58382000
  15.55808000  3.48723000  5.24032000
  15.36643000  3.56997000 13.68794000
   3.49857000 15.36193000  5.36239000
   5.26095000 15.26576000 15.31349000
  13.80709000  3.50390000  3.55804000
   5.13597000  3.39673000  3.43571000
  13.69646000 15.29483000 15.39079000
  13.63582000  3.56405000 15.39200000
   5.23152000 15.40003000  3.67385000
  13.63491000 15.25504000  3.67455000
   5.20742000  3.44032000 15.60237000
  15.37774000  5.25376000 15.43703000
   3.54059000 13.66077000  3.63447000
   3.42257000  5.11598000  3.43839000
  15.42334000 13.58599000 15.41448000
  15.36849000 13.55891000  3.62428000
   3.50577000  5.16820000 15.60192000
   3.56728000 13.52570000 15.33196000
  15.56263000  5.17948000  3.50463000
  16.44608000 17.30982000  8.04182000
   2.55729000  1.62134000 11.00688000
   2.50537000  1.58276000  8.05671000
  16.44517000 17.30153000 10.96227000
   2.55160000 17.23303000 10.88195000
  16.70974000  1.46853000  7.91728000
  16.39059000  1.68650000 10.87327000
   2.44312000 17.42550000  8.02275000
   7.86967000 16.38884000 17.40333000
  10.98021000  2.57619000  1.65187000
   8.02243000  2.54471000  1.57326000
  10.95128000 16.26169000 17.37014000
  10.88821000  2.58777000 17.38565000
   7.59028000 16.89331000  1.50870000
  10.78911000 16.26059000  1.85483000
   7.98334000  2.47519000 17.57035000
  17.41975000  7.92817000 16.54718000
   1.60510000 10.89959000  2.57942000
   1.54699000  7.97023000  2.51395000
  17.40807000 10.85336000 16.46663000
  17.37217000 10.83548000  2.59687000
   1.44383000  7.81058000 16.75554000
   1.64060000 10.76102000 16.40917000
  17.53229000  7.93928000  2.50298000
  17.41045000 16.35741000 10.96689000
   1.56226000  2.54614000  8.05019000
   1.61527000  2.58772000 11.01253000
  17.38735000 16.33534000  8.06645000
  17.53004000  2.53846000  8.02305000
   1.63368000 16.24475000 10.81500000
   1.35874000 16.63196000  7.88272000
  17.36999000  2.61551000 10.93360000
  16.70677000  7.82445000  1.43937000
   2.56157000 10.83618000 17.39356000
   2.51882000  7.94254000 17.56531000
  16.38745000 10.78981000  1.67239000
   2.56636000 10.91370000  1.63245000
  16.41518000  7.97349000 17.45664000
  16.46709000 10.87958000 17.43469000
   2.50069000  7.97180000  1.56142000
   7.95792000 17.42323000  2.69259000
  10.83736000  1.65141000 16.41026000
   7.86647000  1.39880000 16.76134000
  10.88987000 17.26693000  2.74347000
  10.94313000 17.24431000 16.43900000
   8.00460000  1.55265000  2.48416000
  10.95663000  1.63427000  2.61904000
   7.99895000 17.25540000 16.37024000
  15.59362000 17.07182000  7.05414000
   3.38971000  1.80609000 12.01795000
   3.31084000  1.74023000  7.01578000
  15.58284000 17.05727000 11.93271000
   3.38715000 16.99118000 11.87336000
  15.86991000  1.65718000  6.89927000
  15.51997000  1.89441000 11.84792000
   3.37183000 17.06972000  7.16028000
   6.87868000 15.54533000 17.15921000
  12.00078000  3.39159000  1.85329000
   6.98831000  3.34805000  1.77149000
  11.92736000 15.41705000 17.12018000
  11.88883000  3.41478000 17.15057000
   6.56698000 16.05799000  1.70435000
  11.74620000 15.37629000  2.06303000
   7.05566000  3.36283000 17.26874000
  17.18679000  6.94718000 15.68290000
   1.82014000 11.87574000  3.44455000
   1.73120000  6.93985000  3.32610000
  17.16783000 11.81402000 15.58979000
  17.14287000 11.82858000  3.43617000
   1.64708000  6.79107000 15.91991000
   1.86872000 11.70961000 15.51453000
  17.23936000  7.01615000  3.39823000
  17.18182000 15.49313000 11.93973000
   1.74730000  3.33894000  7.00384000
   1.82971000  3.40727000 12.02860000
  17.14984000 15.46367000  7.09807000
  17.23226000  3.42095000  7.08823000
   1.86662000 15.35604000 11.76731000
   1.58571000 15.74640000  6.90959000
  17.13881000  3.43222000 11.94623000
  15.86680000  6.80926000  1.64414000
   3.39401000 11.83107000 17.14368000
   3.41831000  7.02537000 17.26575000
  15.51462000 11.75621000  1.90624000
   3.41277000 11.90046000  1.87572000
  15.53056000  7.02698000 17.18576000
  15.60977000 11.85587000 17.19315000
   3.31356000  6.94119000  1.74579000
   7.19300000 16.95025000  3.65987000
  11.80909000  1.86805000 15.53813000
   6.84611000  1.58780000 15.92338000
  11.92042000 17.04549000  3.54050000
  11.92332000 17.03964000 15.57689000
   6.95709000  1.70073000  3.28454000
  11.96217000  1.83233000  3.45554000
   7.08432000 16.97858000 15.45202000
   0.01149000  0.06616000  9.65273000
   9.69073000  0.06934000  0.05323000
   0.02343000  9.55622000  0.03631000
   9.37284000 13.80265000  0.86936000
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   91219

 maximum and minimum number of plane-waves per node :      9127     9115

 maximum number of plane-waves:     91219
 maximum index in each direction: 
   IXMAX=   35   IYMAX=   34   IZMAX=   35
   IXMIN=  -35   IYMIN=  -34   IZMIN=    0

 NGX is ok and might be reduce to 142
 NGY is ok and might be reduce to 138
 NGZ is ok and might be reduce to 142

 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 on root node   190179. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      41295. kBytes
   fftplans  :      14502. kBytes
   grid      :      55413. kBytes
   one-center:        342. kBytes
   wavefun   :      48627. kBytes
 
     INWAV:  cpu time    5.0893: real time    5.0950
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 71   NGY = 69   NGZ = 71
  (NGX  =288   NGY  =280   NGZ  =288)
  gives a total of 347829 points

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


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


 Maximum index for augmentation-charges          816 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.094
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0129: real time    0.0129


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


    POTLOK:  cpu time    0.6211: real time    0.6215
    SETDIJ:  cpu time    0.0383: real time    0.0383
    TRIAL :  cpu time    9.3975: real time    9.4152
    CORREC:  cpu time    3.0497: real time    3.0507
    CHARGE:  cpu time    0.7882: real time    0.7882
    --------------------------------------------
      LOOP:  cpu time   13.9101: real time   13.9299

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1565813E+04  (-0.5429591E-02)
 number of electron     874.0000012 magnetization       1.9999623
 augmentation part       43.4938969 magnetization       0.3824845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86673.57554077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.88648093
  PAW double counting   =     84394.72162413   -84236.72769187
  entropy T*S    EENTRO =        -0.00431631
  eigenvalues    EBANDS =    -10358.25535600
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1565.81340039 eV

  energy without entropy =    -1565.80908408  energy(sigma->0) =    -1565.81124224


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




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


    POTLOK:  cpu time    0.6148: real time    0.6155
    SETDIJ:  cpu time    0.0395: real time    0.0395
    TRIAL :  cpu time    9.2238: real time    9.2257
    CORREC:  cpu time    3.0442: real time    3.0451
    CHARGE:  cpu time    0.7898: real time    0.7900
    --------------------------------------------
      LOOP:  cpu time   13.7132: real time   13.7167

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6412875E-02  (-0.5330650E-01)
 number of electron     874.0000011 magnetization       1.9996996
 augmentation part       43.5193412 magnetization       0.3577603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86674.48273252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.85557764
  PAW double counting   =     84394.96128674   -84236.94644378
  entropy T*S    EENTRO =        -0.00460965
  eigenvalues    EBANDS =    -10357.33197224
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1565.80698752 eV

  energy without entropy =    -1565.80237787  energy(sigma->0) =    -1565.80468270


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




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


    POTLOK:  cpu time    0.6146: real time    0.6146
    SETDIJ:  cpu time    0.0381: real time    0.0381
    TRIAL :  cpu time    9.2335: real time    9.2356
    CORREC:  cpu time    3.0364: real time    3.0371
    CHARGE:  cpu time    0.7898: real time    0.7901
    --------------------------------------------
      LOOP:  cpu time   13.7130: real time   13.7161

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2413515E+00  (-0.4934312E+01)
 number of electron     874.0000012 magnetization       2.0000000
 augmentation part       43.4341798 magnetization       0.4313114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86670.64938989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2649.01060770
  PAW double counting   =     84394.20714065   -84236.28827115
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10360.98272665
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1565.56563603 eV

  energy without entropy =    -1565.56563603  energy(sigma->0) =    -1565.56563603


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




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


    POTLOK:  cpu time    0.6148: real time    0.6150
    SETDIJ:  cpu time    0.0365: real time    0.0365
    TRIAL :  cpu time    9.2358: real time    9.2376
    CORREC:  cpu time    3.0294: real time    3.0301
    CHARGE:  cpu time    0.7932: real time    0.7934
    --------------------------------------------
      LOOP:  cpu time   13.7105: real time   13.7134

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1717420E+01  (-0.9316883E-01)
 number of electron     874.0000012 magnetization       2.0000000
 augmentation part       43.4381013 magnetization       0.4313758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86687.82870299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.62347360
  PAW double counting   =     84399.48235212   -84241.28066288
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10341.98628900
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1563.84821620 eV

  energy without entropy =    -1563.84821620  energy(sigma->0) =    -1563.84821620


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




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


    POTLOK:  cpu time    0.6139: real time    0.6146
    SETDIJ:  cpu time    0.0372: real time    0.0372
    TRIAL :  cpu time    9.2310: real time    9.2329
    CORREC:  cpu time    3.0258: real time    3.0268
    CHARGE:  cpu time    0.8081: real time    0.8081
    --------------------------------------------
      LOOP:  cpu time   13.7171: real time   13.7202

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2134554E+00  (-0.1447484E+00)
 number of electron     874.0000012 magnetization       2.0000000
 augmentation part       43.4490468 magnetization       0.4246854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86686.84929071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.64905933
  PAW double counting   =     84399.43152054   -84241.23244251
  entropy T*S    EENTRO =        -0.00009219
  eigenvalues    EBANDS =    -10343.20213118
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1564.06167159 eV

  energy without entropy =    -1564.06157940  energy(sigma->0) =    -1564.06162550


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




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


    POTLOK:  cpu time    0.6134: real time    0.6142
    SETDIJ:  cpu time    0.0364: real time    0.0364
    TRIAL :  cpu time    9.3644: real time    9.3664
    CORREC:  cpu time    3.0379: real time    3.0385
    CHARGE:  cpu time    0.7897: real time    0.7900
    --------------------------------------------
      LOOP:  cpu time   13.8429: real time   13.8461

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5454822E+00  (-0.2150087E+01)
 number of electron     874.0000011 magnetization       1.9991245
 augmentation part       43.5654081 magnetization       0.3216700

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86683.63337962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.68278653
  PAW double counting   =     84398.41784482   -84240.24515306
  entropy T*S    EENTRO =        -0.00075869
  eigenvalues    EBANDS =    -10346.97077326
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1564.60715383 eV

  energy without entropy =    -1564.60639514  energy(sigma->0) =    -1564.60677448


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




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


    POTLOK:  cpu time    0.6148: real time    0.6150
    SETDIJ:  cpu time    0.0366: real time    0.0366
    TRIAL :  cpu time    9.2440: real time    9.2460
    CORREC:  cpu time    3.0275: real time    3.0283
    CHARGE:  cpu time    0.7937: real time    0.7939
    --------------------------------------------
      LOOP:  cpu time   13.7173: real time   13.7205

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1281107E+01  (-0.8261170E+00)
 number of electron     874.0000012 magnetization       2.0000000
 augmentation part       43.4382293 magnetization       0.4323144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86668.74648134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2649.42130696
  PAW double counting   =     84397.22805739   -84239.46901233
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10360.90077193
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1563.32604700 eV

  energy without entropy =    -1563.32604700  energy(sigma->0) =    -1563.32604700


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




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


    POTLOK:  cpu time    0.6145: real time    0.6147
    SETDIJ:  cpu time    0.0369: real time    0.0369
    TRIAL :  cpu time    9.3765: real time    9.3786
    CORREC:  cpu time    3.0370: real time    3.0380
    CHARGE:  cpu time    0.7902: real time    0.7904
    --------------------------------------------
      LOOP:  cpu time   13.8558: real time   13.8593

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6769784E+00  (-0.1552168E+00)
 number of electron     874.0000012 magnetization       2.0000000
 augmentation part       43.4521189 magnetization       0.4235310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86687.15126057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.65366845
  PAW double counting   =     84399.84947935   -84241.65239360
  entropy T*S    EENTRO =        -0.00000072
  eigenvalues    EBANDS =    -10342.84413198
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1564.00302540 eV

  energy without entropy =    -1564.00302468  energy(sigma->0) =    -1564.00302504


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




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


    POTLOK:  cpu time    0.6147: real time    0.6152
    SETDIJ:  cpu time    0.0370: real time    0.0370
    TRIAL :  cpu time    9.2432: real time    9.2452
    CORREC:  cpu time    3.0401: real time    3.0407
    CHARGE:  cpu time    0.7950: real time    0.7952
    --------------------------------------------
      LOOP:  cpu time   13.7310: real time   13.7339

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6735199E+00  (-0.1816458E+01)
 number of electron     874.0000012 magnetization       1.9789779
 augmentation part       43.5640031 magnetization       0.3208469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86682.90418750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.69142816
  PAW double counting   =     84398.55410863   -84240.38964640
  entropy T*S    EENTRO =        -0.00450665
  eigenvalues    EBANDS =    -10347.76986041
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1564.67654529 eV

  energy without entropy =    -1564.67203863  energy(sigma->0) =    -1564.67429196


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




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


    POTLOK:  cpu time    0.6139: real time    0.6146
    SETDIJ:  cpu time    0.0365: real time    0.0365
    TRIAL :  cpu time    9.4438: real time    9.4457
    CORREC:  cpu time    3.0472: real time    3.0479
    CHARGE:  cpu time    0.7920: real time    0.7923
    --------------------------------------------
      LOOP:  cpu time   13.9345: real time   13.9376

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9730160E+00  (-0.4144617E+00)
 number of electron     874.0000012 magnetization       2.0000000
 augmentation part       43.4408819 magnetization       0.4337448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86664.68071104
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2649.37186335
  PAW double counting   =     84396.15851057   -84238.39607028
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10365.29422820
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1563.70352932 eV

  energy without entropy =    -1563.70352932  energy(sigma->0) =    -1563.70352932


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




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


    POTLOK:  cpu time    0.6155: real time    0.6158
    SETDIJ:  cpu time    0.0365: real time    0.0365
    TRIAL :  cpu time    9.2342: real time    9.2360
    CORREC:  cpu time    3.0419: real time    3.0428
    CHARGE:  cpu time    0.7872: real time    0.7873
    --------------------------------------------
      LOOP:  cpu time   13.7158: real time   13.7190

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4250406E+00  (-0.2343789E+00)
 number of electron     874.0000011 magnetization       1.9999952
 augmentation part       43.5588793 magnetization       0.3224354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86686.98130893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.68484023
  PAW double counting   =     84399.97329386   -84241.77885921
  entropy T*S    EENTRO =        -0.00028217
  eigenvalues    EBANDS =    -10343.16814886
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1564.12856996 eV

  energy without entropy =    -1564.12828779  energy(sigma->0) =    -1564.12842887


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




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


    POTLOK:  cpu time    0.6154: real time    0.6155
    SETDIJ:  cpu time    0.0365: real time    0.0365
    TRIAL :  cpu time    9.2313: real time    9.2334
    CORREC:  cpu time    3.0390: real time    3.0396
    CHARGE:  cpu time    0.7831: real time    0.7833
    --------------------------------------------
      LOOP:  cpu time   13.7058: real time   13.7088

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5580372E+00  (-0.1705584E+01)
 number of electron     874.0000012 magnetization       2.0000000
 augmentation part       43.4352275 magnetization       0.4338670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86667.75491543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2649.33507999
  PAW double counting   =     84395.64834025   -84237.88163979
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10362.05872854
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1563.57053275 eV

  energy without entropy =    -1563.57053275  energy(sigma->0) =    -1563.57053275


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




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


    POTLOK:  cpu time    0.6158: real time    0.6160
    SETDIJ:  cpu time    0.0367: real time    0.0367
    TRIAL :  cpu time    9.2573: real time    9.2592
    CORREC:  cpu time    3.0448: real time    3.0454
    CHARGE:  cpu time    0.7974: real time    0.7976
    --------------------------------------------
      LOOP:  cpu time   13.7525: real time   13.7556

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2496603E+00  (-0.1711613E+00)
 number of electron     874.0000012 magnetization       2.0000000
 augmentation part       43.4447437 magnetization       0.4318211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86688.65379135
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.66297014
  PAW double counting   =     84400.41577030   -84242.21851386
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10341.16824120
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1563.82019302 eV

  energy without entropy =    -1563.82019302  energy(sigma->0) =    -1563.82019302


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




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


    POTLOK:  cpu time    0.6160: real time    0.6163
    SETDIJ:  cpu time    0.0368: real time    0.0368
    TRIAL :  cpu time    9.2459: real time    9.2477
    CORREC:  cpu time    3.0331: real time    3.0340
    CHARGE:  cpu time    0.8037: real time    0.8037
    --------------------------------------------
      LOOP:  cpu time   13.7362: real time   13.7392

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5156385E+00  (-0.5444345E+00)
 number of electron     874.0000012 magnetization       1.9969408
 augmentation part       43.5594002 magnetization       0.3233166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86685.52449231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.69370407
  PAW double counting   =     84399.79328223   -84241.60168677
  entropy T*S    EENTRO =        -0.00327593
  eigenvalues    EBANDS =    -10344.83825171
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1564.33583153 eV

  energy without entropy =    -1564.33255560  energy(sigma->0) =    -1564.33419356


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




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


    POTLOK:  cpu time    0.6148: real time    0.6155
    SETDIJ:  cpu time    0.0365: real time    0.0365
    TRIAL :  cpu time    9.3905: real time    9.3926
    CORREC:  cpu time    3.0406: real time    3.0412
    CHARGE:  cpu time    0.7932: real time    0.7934
    --------------------------------------------
      LOOP:  cpu time   13.8767: real time   13.8799

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4680017E+00  (-0.3215463E+00)
 number of electron     874.0000011 magnetization       1.9994560
 augmentation part       43.5610382 magnetization       0.3215766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86663.26367837
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2649.31596412
  PAW double counting   =     84395.35096785   -84237.57692883
  entropy T*S    EENTRO =        -0.00068585
  eigenvalues    EBANDS =    -10366.83249158
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1563.86782979 eV

  energy without entropy =    -1563.86714394  energy(sigma->0) =    -1563.86748687


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




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


    POTLOK:  cpu time    0.6144: real time    0.6146
    SETDIJ:  cpu time    0.0366: real time    0.0366
    TRIAL :  cpu time    9.2465: real time    9.2484
    CORREC:  cpu time    3.0610: real time    3.0616
    CHARGE:  cpu time    0.7878: real time    0.7881
    --------------------------------------------
      LOOP:  cpu time   13.7469: real time   13.7499

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3216105E+00  (-0.8092029E+00)
 number of electron     874.0000012 magnetization       2.0000000
 augmentation part       43.4383233 magnetization       0.4354980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86667.92314732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2649.35318448
  PAW double counting   =     84395.95939708   -84238.19502503
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10361.88155562
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1563.54621932 eV

  energy without entropy =    -1563.54621932  energy(sigma->0) =    -1563.54621932


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




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


    POTLOK:  cpu time    0.6151: real time    0.6153
    SETDIJ:  cpu time    0.0365: real time    0.0365
    TRIAL :  cpu time    9.2516: real time    9.2536
    CORREC:  cpu time    3.0483: real time    3.0492
    CHARGE:  cpu time    0.7912: real time    0.7912
    --------------------------------------------
      LOOP:  cpu time   13.7432: real time   13.7463

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4253763E+00  (-0.8873098E-01)
 number of electron     874.0000012 magnetization       2.0000000
 augmentation part       43.4425416 magnetization       0.4346504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86688.20965845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.69398289
  PAW double counting   =     84400.65294871   -84242.45310188
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10341.79737982
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1563.97159559 eV

  energy without entropy =    -1563.97159559  energy(sigma->0) =    -1563.97159559


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




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


    POTLOK:  cpu time    0.6152: real time    0.6159
    SETDIJ:  cpu time    0.0369: real time    0.0369
    TRIAL :  cpu time    9.2502: real time    9.2523
    CORREC:  cpu time    3.0510: real time    3.0518
    CHARGE:  cpu time    0.7952: real time    0.7954
    --------------------------------------------
      LOOP:  cpu time   13.7495: real time   13.7529

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2271680E+00  (-0.2004611E+00)
 number of electron     874.0000012 magnetization       1.9994001
 augmentation part       43.5281148 magnetization       0.3529875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86686.65898971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.70117156
  PAW double counting   =     84400.30626889   -84242.10786956
  entropy T*S    EENTRO =        -0.00173238
  eigenvalues    EBANDS =    -10343.58095773
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1564.19876360 eV

  energy without entropy =    -1564.19703122  energy(sigma->0) =    -1564.19789741


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




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


    POTLOK:  cpu time    0.6150: real time    0.6153
    SETDIJ:  cpu time    0.0366: real time    0.0365
    TRIAL :  cpu time    9.2490: real time    9.2513
    CORREC:  cpu time    3.0335: real time    3.0342
    CHARGE:  cpu time    0.8071: real time    0.8073
    --------------------------------------------
      LOOP:  cpu time   13.7422: real time   13.7455

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9622713E+00  (-0.2898266E+01)
 number of electron     874.0000012 magnetization       2.0000000
 augmentation part       43.4430629 magnetization       0.4351873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86665.91708672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2649.05987473
  PAW double counting   =     84394.49653442   -84236.59972888
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10365.34050906
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1565.16103494 eV

  energy without entropy =    -1565.16103494  energy(sigma->0) =    -1565.16103494


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




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


    POTLOK:  cpu time    0.6164: real time    0.6166
    SETDIJ:  cpu time    0.0368: real time    0.0368
    TRIAL :  cpu time    9.2543: real time    9.2563
    CORREC:  cpu time    3.0633: real time    3.0640
    CHARGE:  cpu time    0.7910: real time    0.7912
    --------------------------------------------
      LOOP:  cpu time   13.7626: real time   13.7657

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9331148E+00  (-0.1332521E+00)
 number of electron     874.0000011 magnetization       1.9999223
 augmentation part       43.5396813 magnetization       0.3410734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86686.69497037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.70791373
  PAW double counting   =     84400.18608818   -84241.98629042
  entropy T*S    EENTRO =        -0.00338552
  eigenvalues    EBANDS =    -10343.58227420
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1564.22792013 eV

  energy without entropy =    -1564.22453462  energy(sigma->0) =    -1564.22622738


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




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


    POTLOK:  cpu time    0.6155: real time    0.6158
    SETDIJ:  cpu time    0.0371: real time    0.0371
    TRIAL :  cpu time    9.2531: real time    9.2552
    CORREC:  cpu time    3.0468: real time    3.0477
    CHARGE:  cpu time    0.7930: real time    0.7932
    --------------------------------------------
      LOOP:  cpu time   13.7461: real time   13.7495

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6002276E+00  (-0.8766749E+01)
 number of electron     874.0000012 magnetization       2.0000000
 augmentation part       43.4410667 magnetization       0.4359170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86669.38648808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2649.16141319
  PAW double counting   =     84394.90992906   -84237.06296363
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10361.58826575
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1564.82814778 eV

  energy without entropy =    -1564.82814778  energy(sigma->0) =    -1564.82814778


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




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


    POTLOK:  cpu time    0.6146: real time    0.6147
    SETDIJ:  cpu time    0.0366: real time    0.0366
    TRIAL :  cpu time    9.4606: real time    9.4628
    CORREC:  cpu time    3.0523: real time    3.0529
    CHARGE:  cpu time    0.7978: real time    0.7980
    --------------------------------------------
      LOOP:  cpu time   13.9626: real time   13.9656

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7113849E+00  (-0.8755437E-01)
 number of electron     874.0000012 magnetization       2.0000000
 augmentation part       43.4470354 magnetization       0.4323805

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86687.46535745
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.70641500
  PAW double counting   =     84400.49052175   -84242.28905706
  entropy T*S    EENTRO =        -0.00000003
  eigenvalues    EBANDS =    -10342.70089806
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1564.11676288 eV

  energy without entropy =    -1564.11676284  energy(sigma->0) =    -1564.11676286


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




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


    POTLOK:  cpu time    0.6153: real time    0.6155
    SETDIJ:  cpu time    0.0366: real time    0.0366
    TRIAL :  cpu time    9.2472: real time    9.2494
    CORREC:  cpu time    3.2954: real time    3.2963
    CHARGE:  cpu time    0.7940: real time    0.7942
    --------------------------------------------
      LOOP:  cpu time   13.9891: real time   13.9926

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3129452E+00  (-0.4075325E+00)
 number of electron     874.0000011 magnetization       1.9942201
 augmentation part       43.5606698 magnetization       0.3211979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86685.22953062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.70880438
  PAW double counting   =     84399.69179572   -84241.50136686
  entropy T*S    EENTRO =        -0.00233710
  eigenvalues    EBANDS =    -10345.24102361
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1564.42970808 eV

  energy without entropy =    -1564.42737098  energy(sigma->0) =    -1564.42853953


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




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


    POTLOK:  cpu time    0.6156: real time    0.6161
    SETDIJ:  cpu time    0.0366: real time    0.0366
    TRIAL :  cpu time    9.4358: real time    9.4378
    CORREC:  cpu time    3.0580: real time    3.0586
    CHARGE:  cpu time    0.7939: real time    0.7941
    --------------------------------------------
      LOOP:  cpu time   13.9409: real time   13.9439

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6706773E+00  (-0.5682928E+00)
 number of electron     874.0000012 magnetization       2.0000000
 augmentation part       43.4410991 magnetization       0.4357592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86667.48028555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2649.32925716
  PAW double counting   =     84395.57172995   -84237.80666107
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10362.51234710
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1563.75903077 eV

  energy without entropy =    -1563.75903077  energy(sigma->0) =    -1563.75903077


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




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


    POTLOK:  cpu time    0.6144: real time    0.6147
    SETDIJ:  cpu time    0.0366: real time    0.0366
    TRIAL :  cpu time    9.2422: real time    9.2445
    CORREC:  cpu time    3.0396: real time    3.0404
    CHARGE:  cpu time    0.7958: real time    0.7960
    --------------------------------------------
      LOOP:  cpu time   13.7301: real time   13.7326

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3556798E+00  (-0.8231370E-01)
 number of electron     874.0000012 magnetization       2.0000000
 augmentation part       43.4463094 magnetization       0.4328425

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86687.42588577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.70640203
  PAW double counting   =     84400.50860713   -84242.30763376
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10342.73781311
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1564.11471053 eV

  energy without entropy =    -1564.11471053  energy(sigma->0) =    -1564.11471053


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




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


    POTLOK:  cpu time    0.6187: real time    0.6196
    SETDIJ:  cpu time    0.0370: real time    0.0370
    TRIAL :  cpu time    9.2638: real time    9.2659
    CORREC:  cpu time    3.0313: real time    3.0319
    CHARGE:  cpu time    0.7946: real time    0.7949
    --------------------------------------------
      LOOP:  cpu time   13.7465: real time   13.7506

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2755842E+00  (-0.2974851E+00)
 number of electron     874.0000012 magnetization       1.9997690
 augmentation part       43.5479090 magnetization       0.3337798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86685.44302676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.70816614
  PAW double counting   =     84399.82527165   -84241.63327315
  entropy T*S    EENTRO =        -0.00272101
  eigenvalues    EBANDS =    -10344.98904554
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1564.39029470 eV

  energy without entropy =    -1564.38757369  energy(sigma->0) =    -1564.38893420


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




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


    POTLOK:  cpu time    0.6155: real time    0.6160
    SETDIJ:  cpu time    0.0369: real time    0.0371
    TRIAL :  cpu time    9.2436: real time    9.2454
    CORREC:  cpu time    3.0414: real time    3.0421
    CHARGE:  cpu time    0.7896: real time    0.7897
    --------------------------------------------
      LOOP:  cpu time   13.7280: real time   13.7309

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1972560E+00  (-0.2363924E+01)
 number of electron     874.0000012 magnetization       2.0000000
 augmentation part       43.4427899 magnetization       0.4354940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86664.58283291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2649.21095233
  PAW double counting   =     84394.65070141   -84236.83414197
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10366.17112153
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1564.58755073 eV

  energy without entropy =    -1564.58755073  energy(sigma->0) =    -1564.58755073


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




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


    POTLOK:  cpu time    0.6159: real time    0.6162
    SETDIJ:  cpu time    0.0364: real time    0.0364
    TRIAL :  cpu time    9.2429: real time    9.2448
    CORREC:  cpu time    3.0488: real time    3.0495
    CHARGE:  cpu time    0.7993: real time    0.7995
    --------------------------------------------
      LOOP:  cpu time   13.7439: real time   13.7470

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3815657E+00  (-0.7804365E-01)
 number of electron     874.0000012 magnetization       2.0000000
 augmentation part       43.4481748 magnetization       0.4317465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86686.89282046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.71060110
  PAW double counting   =     84400.26558875   -84242.06504007
  entropy T*S    EENTRO =        -0.00000089
  eigenvalues    EBANDS =    -10343.36592730
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1564.20598503 eV

  energy without entropy =    -1564.20598414  energy(sigma->0) =    -1564.20598459


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




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


    POTLOK:  cpu time    0.6170: real time    0.6177
    SETDIJ:  cpu time    0.0366: real time    0.0366
    TRIAL :  cpu time    9.2539: real time    9.2558
    CORREC:  cpu time    3.0367: real time    3.0375
    CHARGE:  cpu time    0.7965: real time    0.7967
    --------------------------------------------
      LOOP:  cpu time   13.7417: real time   13.7450

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2787351E+00  (-0.3829152E+00)
 number of electron     874.0000011 magnetization       1.9996577
 augmentation part       43.5598646 magnetization       0.3222849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86684.90730083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.71211002
  PAW double counting   =     84399.50414405   -84241.31609175
  entropy T*S    EENTRO =        -0.00091689
  eigenvalues    EBANDS =    -10345.61919365
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1564.48472010 eV

  energy without entropy =    -1564.48380321  energy(sigma->0) =    -1564.48426166


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




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


    POTLOK:  cpu time    0.6157: real time    0.6157
    SETDIJ:  cpu time    0.0365: real time    0.0365
    TRIAL :  cpu time    9.2649: real time    9.2672
    CORREC:  cpu time    3.0365: real time    3.0372
    CHARGE:  cpu time    0.7959: real time    0.7961
    --------------------------------------------
      LOOP:  cpu time   13.7501: real time   13.7533

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7944068E+00  (-0.1000782E+01)
 number of electron     874.0000012 magnetization       2.0000000
 augmentation part       43.4419680 magnetization       0.4357420

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86667.38766489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2649.32967475
  PAW double counting   =     84395.59930845   -84237.83200047
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10362.54032725
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1563.69031335 eV

  energy without entropy =    -1563.69031335  energy(sigma->0) =    -1563.69031335


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




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


    POTLOK:  cpu time    0.6155: real time    0.6158
    SETDIJ:  cpu time    0.0367: real time    0.0367
    TRIAL :  cpu time    9.2428: real time    9.2449
    CORREC:  cpu time    3.0521: real time    3.0527
    CHARGE:  cpu time    0.7898: real time    0.7900
    --------------------------------------------
      LOOP:  cpu time   13.7374: real time   13.7407

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4681001E+00  (-0.7811809E-01)
 number of electron     874.0000012 magnetization       2.0000000
 augmentation part       43.4471024 magnetization       0.4325589

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86687.18712988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.70879614
  PAW double counting   =     84400.37577441   -84242.17431550
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10343.02315159
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1564.15841347 eV

  energy without entropy =    -1564.15841347  energy(sigma->0) =    -1564.15841347


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




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


    POTLOK:  cpu time    0.6163: real time    0.6166
    SETDIJ:  cpu time    0.0367: real time    0.0367
    TRIAL :  cpu time    9.2407: real time    9.2426
    CORREC:  cpu time    3.0480: real time    3.0489
    CHARGE:  cpu time    0.7935: real time    0.7937
    --------------------------------------------
      LOOP:  cpu time   13.7358: real time   13.7390

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2666793E+00  (-0.2716811E+00)
 number of electron     874.0000012 magnetization       1.9995472
 augmentation part       43.5372362 magnetization       0.3444790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86685.26468331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.70985957
  PAW double counting   =     84399.69275320   -84241.50168084
  entropy T*S    EENTRO =        -0.00323105
  eigenvalues    EBANDS =    -10345.20295437
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1564.42509281 eV

  energy without entropy =    -1564.42186176  energy(sigma->0) =    -1564.42347729


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




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


    POTLOK:  cpu time    0.6163: real time    0.6164
    SETDIJ:  cpu time    0.0365: real time    0.0365
    TRIAL :  cpu time    9.3015: real time    9.3037
    CORREC:  cpu time    3.0451: real time    3.0458
    CHARGE:  cpu time    0.7924: real time    0.7926
    --------------------------------------------
      LOOP:  cpu time   13.7925: real time   13.7956

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6312938E+00  (-0.2401375E+01)
 number of electron     874.0000012 magnetization       2.0000000
 augmentation part       43.4457142 magnetization       0.4339075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86666.14737524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2649.12391871
  PAW double counting   =     84394.39322766   -84236.53276230
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10365.03177733
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1565.05638661 eV

  energy without entropy =    -1565.05638661  energy(sigma->0) =    -1565.05638661


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




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


    POTLOK:  cpu time    0.6160: real time    0.6163
    SETDIJ:  cpu time    0.0373: real time    0.0373
    TRIAL :  cpu time    9.2346: real time    9.2367
    CORREC:  cpu time    3.0499: real time    3.0506
    CHARGE:  cpu time    0.7905: real time    0.7908
    --------------------------------------------
      LOOP:  cpu time   13.7290: real time   13.7323

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7003629E+00  (-0.1411233E+00)
 number of electron     874.0000012 magnetization       1.9999999
 augmentation part       43.4789907 magnetization       0.4021145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86685.83914980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.71149260
  PAW double counting   =     84399.83545298   -84241.64012346
  entropy T*S    EENTRO =        -0.00260582
  eigenvalues    EBANDS =    -10344.56530896
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1564.35602369 eV

  energy without entropy =    -1564.35341787  energy(sigma->0) =    -1564.35472078


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




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


    POTLOK:  cpu time    0.6150: real time    0.6157
    SETDIJ:  cpu time    0.0367: real time    0.0367
    TRIAL :  cpu time    9.2483: real time    9.2500
    CORREC:  cpu time    3.3280: real time    3.3288
    CHARGE:  cpu time    0.8043: real time    0.8045
    --------------------------------------------
      LOOP:  cpu time   14.0333: real time   14.0364

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1229417E+01  (-0.9214588E+00)
 number of electron     874.0000011 magnetization       1.9992973
 augmentation part       43.5556801 magnetization       0.3261550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86677.23824940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.79099565
  PAW double counting   =     84396.43099169   -84238.34896917
  entropy T*S    EENTRO =        -0.00192230
  eigenvalues    EBANDS =    -10354.35921659
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1565.58544069 eV

  energy without entropy =    -1565.58351840  energy(sigma->0) =    -1565.58447955


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




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


    POTLOK:  cpu time    0.6163: real time    0.6164
    SETDIJ:  cpu time    0.0366: real time    0.0366
    TRIAL :  cpu time    9.2814: real time    9.2835
    CORREC:  cpu time    3.0464: real time    3.0471
    CHARGE:  cpu time    0.7901: real time    0.7903
    --------------------------------------------
      LOOP:  cpu time   13.7715: real time   13.7746

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1546764E+01  (-0.2617830E+01)
 number of electron     874.0000012 magnetization       2.0000000
 augmentation part       43.4434016 magnetization       0.4353649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86667.39293450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2649.28958058
  PAW double counting   =     84395.17164184   -84237.38827619
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10362.85837938
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1564.03867700 eV

  energy without entropy =    -1564.03867700  energy(sigma->0) =    -1564.03867700


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




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


    POTLOK:  cpu time    0.6176: real time    0.6179
    SETDIJ:  cpu time    0.0368: real time    0.0368
    TRIAL :  cpu time    9.4695: real time    9.4715
    CORREC:  cpu time    3.3221: real time    3.3229
    CHARGE:  cpu time    0.7882: real time    0.7884
    --------------------------------------------
      LOOP:  cpu time   14.2348: real time   14.2381

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1932463E+00  (-0.7387317E-01)
 number of electron     874.0000012 magnetization       2.0000000
 augmentation part       43.4483014 magnetization       0.4318400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86686.70647969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.70991516
  PAW double counting   =     84400.14739063   -84241.94743799
  entropy T*S    EENTRO =        -0.00000003
  eigenvalues    EBANDS =    -10343.57692440
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1564.23192334 eV

  energy without entropy =    -1564.23192331  energy(sigma->0) =    -1564.23192332


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




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


    POTLOK:  cpu time    0.6162: real time    0.6165
    SETDIJ:  cpu time    0.0369: real time    0.0369
    TRIAL :  cpu time    9.2433: real time    9.2452
    CORREC:  cpu time    3.0480: real time    3.0486
    CHARGE:  cpu time    0.7918: real time    0.7920
    --------------------------------------------
      LOOP:  cpu time   13.7369: real time   13.7399

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2500835E+00  (-0.2623011E+00)
 number of electron     874.0000012 magnetization       1.9997933
 augmentation part       43.5343271 magnetization       0.3474096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86684.93634437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.71190730
  PAW double counting   =     84399.47860348   -84241.29050345
  entropy T*S    EENTRO =        -0.00368355
  eigenvalues    EBANDS =    -10345.58728273
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1564.48200685 eV

  energy without entropy =    -1564.47832331  energy(sigma->0) =    -1564.48016508


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




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


    POTLOK:  cpu time    0.6233: real time    0.6236
    SETDIJ:  cpu time    0.0376: real time    0.0376
    TRIAL :  cpu time    9.2644: real time    9.2662
    CORREC:  cpu time    3.0537: real time    3.0546
    CHARGE:  cpu time    0.8036: real time    0.8039
    --------------------------------------------
      LOOP:  cpu time   13.7832: real time   13.7864

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7117873E+00  (-0.2411511E+01)
 number of electron     874.0000012 magnetization       2.0000000
 augmentation part       43.4478079 magnetization       0.4323451

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86667.85003026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2649.10551270
  PAW double counting   =     84394.45964167   -84236.58830799
  entropy T*S    EENTRO =        -0.00000003
  eigenvalues    EBANDS =    -10363.45853965
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1565.19379412 eV

  energy without entropy =    -1565.19379409  energy(sigma->0) =    -1565.19379410


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




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


    POTLOK:  cpu time    0.6169: real time    0.6169
    SETDIJ:  cpu time    0.0370: real time    0.0370
    TRIAL :  cpu time    9.2514: real time    9.2537
    CORREC:  cpu time    3.0581: real time    3.0587
    CHARGE:  cpu time    0.7941: real time    0.7944
    --------------------------------------------
      LOOP:  cpu time   13.7580: real time   13.7613

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7379802E+00  (-0.1873726E+00)
 number of electron     874.0000012 magnetization       1.9999965
 augmentation part       43.4976216 magnetization       0.3838003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86685.16316947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.71260268
  PAW double counting   =     84399.53199688   -84241.34248781
  entropy T*S    EENTRO =        -0.00353197
  eigenvalues    EBANDS =    -10345.33636912
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1564.45581392 eV

  energy without entropy =    -1564.45228195  energy(sigma->0) =    -1564.45404794


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




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


    POTLOK:  cpu time    0.6164: real time    0.6166
    SETDIJ:  cpu time    0.0365: real time    0.0365
    TRIAL :  cpu time    9.2506: real time    9.2526
    CORREC:  cpu time    3.0548: real time    3.0556
    CHARGE:  cpu time    0.8012: real time    0.8015
    --------------------------------------------
      LOOP:  cpu time   13.7601: real time   13.7635

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1347522E+01  (-0.3932525E-02)
 number of electron     874.0000012 magnetization       1.9999954
 augmentation part       43.5000795 magnetization       0.3813493

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86673.57780376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.87426345
  PAW double counting   =     84395.27728422   -84237.26381240
  entropy T*S    EENTRO =        -0.00368288
  eigenvalues    EBANDS =    -10358.25134853
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1565.80333604 eV

  energy without entropy =    -1565.79965317  energy(sigma->0) =    -1565.80149460


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




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


    POTLOK:  cpu time    0.6177: real time    0.6179
    SETDIJ:  cpu time    0.0371: real time    0.0371
    TRIAL :  cpu time    9.3726: real time    9.3748
    CORREC:  cpu time    3.0473: real time    3.0483
    CHARGE:  cpu time    0.7910: real time    0.7912
    --------------------------------------------
      LOOP:  cpu time   13.8663: real time   13.8699

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4592936E-02  (-0.1769166E-02)
 number of electron     874.0000012 magnetization       1.9999949
 augmentation part       43.5011357 magnetization       0.3802566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86673.20731688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.88751459
  PAW double counting   =     84395.16932206   -84237.16514909
  entropy T*S    EENTRO =        -0.00386762
  eigenvalues    EBANDS =    -10358.63022973
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1565.80792898 eV

  energy without entropy =    -1565.80406136  energy(sigma->0) =    -1565.80599517


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




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


    POTLOK:  cpu time    0.6164: real time    0.6169
    SETDIJ:  cpu time    0.0367: real time    0.0367
    TRIAL :  cpu time    9.2597: real time    9.2619
    CORREC:  cpu time    3.0547: real time    3.0554
    CHARGE:  cpu time    0.7906: real time    0.7908
    --------------------------------------------
      LOOP:  cpu time   13.7592: real time   13.7624

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2018431E-02  (-0.4742179E-02)
 number of electron     874.0000012 magnetization       1.9999957
 augmentation part       43.4993719 magnetization       0.3818349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86673.19618696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.89420595
  PAW double counting   =     84395.13264577   -84237.13268796
  entropy T*S    EENTRO =        -0.00421414
  eigenvalues    EBANDS =    -10358.64566954
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1565.80994741 eV

  energy without entropy =    -1565.80573327  energy(sigma->0) =    -1565.80784034


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




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


    POTLOK:  cpu time    0.6167: real time    0.6170
    SETDIJ:  cpu time    0.0366: real time    0.0366
    TRIAL :  cpu time    9.2514: real time    9.2534
    CORREC:  cpu time    3.0443: real time    3.0450
    CHARGE:  cpu time    0.7900: real time    0.7902
    --------------------------------------------
      LOOP:  cpu time   13.7396: real time   13.7428

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2526055E-02  (-0.1327775E-03)
 number of electron     874.0000012 magnetization       1.9999947
 augmentation part       43.4988963 magnetization       0.3822857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86674.00066029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.88821864
  PAW double counting   =     84395.22980258   -84237.22404365
  entropy T*S    EENTRO =        -0.00419950
  eigenvalues    EBANDS =    -10357.84318957
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1565.81247346 eV

  energy without entropy =    -1565.80827396  energy(sigma->0) =    -1565.81037371


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




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


    POTLOK:  cpu time    0.6147: real time    0.6149
    SETDIJ:  cpu time    0.0368: real time    0.0368
    TRIAL :  cpu time    9.2360: real time    9.2380
    CORREC:  cpu time    3.0553: real time    3.0563
    CHARGE:  cpu time    0.7940: real time    0.7940
    --------------------------------------------
      LOOP:  cpu time   13.7375: real time   13.7446

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1253264E-03  (-0.7598825E-03)
 number of electron     874.0000012 magnetization       1.9999703
 augmentation part       43.4997065 magnetization       0.3813456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86674.07673394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.88566625
  PAW double counting   =     84395.23994823   -84237.23248454
  entropy T*S    EENTRO =        -0.00419609
  eigenvalues    EBANDS =    -10357.76640825
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1565.81259879 eV

  energy without entropy =    -1565.80840270  energy(sigma->0) =    -1565.81050074


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




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


    POTLOK:  cpu time    0.6169: real time    0.6172
    SETDIJ:  cpu time    0.0367: real time    0.0367
    TRIAL :  cpu time    9.2639: real time    9.2658
    CORREC:  cpu time    3.0473: real time    3.0483
    CHARGE:  cpu time    0.7886: real time    0.7888
    --------------------------------------------
      LOOP:  cpu time   13.7541: real time   13.7575

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8525374E-03  (-0.7458672E-04)
 number of electron     874.0000012 magnetization       1.9999662
 augmentation part       43.4993575 magnetization       0.3816676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86673.87267161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.88944405
  PAW double counting   =     84395.12894092   -84237.12501073
  entropy T*S    EENTRO =        -0.00417945
  eigenvalues    EBANDS =    -10357.97157082
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1565.81345133 eV

  energy without entropy =    -1565.80927187  energy(sigma->0) =    -1565.81136160


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




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


    POTLOK:  cpu time    0.6171: real time    0.6172
    SETDIJ:  cpu time    0.0367: real time    0.0367
    TRIAL :  cpu time    9.2437: real time    9.2458
    CORREC:  cpu time    3.0269: real time    3.0276
    CHARGE:  cpu time    0.7921: real time    0.7922
    --------------------------------------------
      LOOP:  cpu time   13.7171: real time   13.7202

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6804679E-04  (-0.6625781E-04)
 number of electron     874.0000012 magnetization       1.9999583
 augmentation part       43.4996939 magnetization       0.3812604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86673.91918969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.88751689
  PAW double counting   =     84395.13329480   -84237.12814896
  entropy T*S    EENTRO =        -0.00417703
  eigenvalues    EBANDS =    -10357.92442591
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1565.81351937 eV

  energy without entropy =    -1565.80934234  energy(sigma->0) =    -1565.81143086


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




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


    POTLOK:  cpu time    0.6170: real time    0.6172
    SETDIJ:  cpu time    0.0369: real time    0.0369
    TRIAL :  cpu time    9.2571: real time    9.2591
    CORREC:  cpu time    3.0634: real time    3.0641
    CHARGE:  cpu time    0.7898: real time    0.7900
    --------------------------------------------
      LOOP:  cpu time   13.7647: real time   13.7678

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6684701E-04  (-0.2237686E-03)
 number of electron     874.0000012 magnetization       1.9999327
 augmentation part       43.4992152 magnetization       0.3814618

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86673.84290206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.88928057
  PAW double counting   =     84395.09503511   -84237.09146755
  entropy T*S    EENTRO =        -0.00411210
  eigenvalues    EBANDS =    -10358.00096821
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1565.81358622 eV

  energy without entropy =    -1565.80947413  energy(sigma->0) =    -1565.81153017


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




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


    POTLOK:  cpu time    0.6169: real time    0.6172
    SETDIJ:  cpu time    0.0369: real time    0.0369
    TRIAL :  cpu time    9.2444: real time    9.2464
    CORREC:  cpu time    3.0514: real time    3.0523
    CHARGE:  cpu time    0.7915: real time    0.7917
    --------------------------------------------
      LOOP:  cpu time   13.7418: real time   13.7451

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2163457E-03  (-0.1020145E-03)
 number of electron     874.0000012 magnetization       1.9999165
 augmentation part       43.4995856 magnetization       0.3809518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86673.85282910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.88665558
  PAW double counting   =     84395.03197312   -84237.02780142
  entropy T*S    EENTRO =        -0.00410792
  eigenvalues    EBANDS =    -10357.98930160
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1565.81380257 eV

  energy without entropy =    -1565.80969465  energy(sigma->0) =    -1565.81174861


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




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


    POTLOK:  cpu time    0.6169: real time    0.6170
    SETDIJ:  cpu time    0.0365: real time    0.0365
    TRIAL :  cpu time    9.2648: real time    9.2668
    CORREC:  cpu time    3.0686: real time    3.0692
    CHARGE:  cpu time    0.7937: real time    0.7939
    --------------------------------------------
      LOOP:  cpu time   13.7810: real time   13.7839

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1112273E-03  (-0.2514451E-03)
 number of electron     874.0000012 magnetization       1.9999133
 augmentation part       43.4988883 magnetization       0.3812419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86673.76734676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.88865669
  PAW double counting   =     84394.97616713   -84236.97401173
  entropy T*S    EENTRO =        -0.00407198
  eigenvalues    EBANDS =    -10358.07488415
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1565.81391379 eV

  energy without entropy =    -1565.80984181  energy(sigma->0) =    -1565.81187780


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




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


    POTLOK:  cpu time    0.6189: real time    0.6191
    SETDIJ:  cpu time    0.0367: real time    0.0367
    TRIAL :  cpu time    9.2576: real time    9.2594
    CORREC:  cpu time    3.0459: real time    3.0466
    CHARGE:  cpu time    0.7889: real time    0.7892
    --------------------------------------------
      LOOP:  cpu time   13.7487: real time   13.7518

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2533983E-03  (-0.2257967E-03)
 number of electron     874.0000012 magnetization       1.9999061
 augmentation part       43.4991872 magnetization       0.3805518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86673.88587658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.88528812
  PAW double counting   =     84394.91752606   -84236.91455957
  entropy T*S    EENTRO =        -0.00407718
  eigenvalues    EBANDS =    -10357.95408619
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1565.81416719 eV

  energy without entropy =    -1565.81009001  energy(sigma->0) =    -1565.81212860


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




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


    POTLOK:  cpu time    0.6171: real time    0.6173
    SETDIJ:  cpu time    0.0367: real time    0.0367
    TRIAL :  cpu time    9.2711: real time    9.2731
    CORREC:  cpu time    3.0691: real time    3.0700
    CHARGE:  cpu time    0.7930: real time    0.7931
    --------------------------------------------
      LOOP:  cpu time   13.7876: real time   13.7908

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2569374E-03  (-0.6115718E-04)
 number of electron     874.0000012 magnetization       1.9999112
 augmentation part       43.4988105 magnetization       0.3807859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86673.84456745
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.88721567
  PAW double counting   =     84394.81933832   -84236.81925895
  entropy T*S    EENTRO =        -0.00407072
  eigenvalues    EBANDS =    -10357.99468748
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1565.81442413 eV

  energy without entropy =    -1565.81035341  energy(sigma->0) =    -1565.81238877


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




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


    POTLOK:  cpu time    0.7346: real time    0.7347
    SETDIJ:  cpu time    0.0368: real time    0.0368
    TRIAL :  cpu time    9.2521: real time    9.2545
    CORREC:  cpu time    3.0396: real time    3.0402
    CHARGE:  cpu time    0.7934: real time    0.7936
    --------------------------------------------
      LOOP:  cpu time   13.8570: real time   13.8603

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6104991E-04  (-0.2568643E-03)
 number of electron     874.0000012 magnetization       1.9999235
 augmentation part       43.4987518 magnetization       0.3801494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86673.91497361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.88509603
  PAW double counting   =     84394.81447240   -84236.81354885
  entropy T*S    EENTRO =        -0.00410579
  eigenvalues    EBANDS =    -10357.92307338
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1565.81448518 eV

  energy without entropy =    -1565.81037939  energy(sigma->0) =    -1565.81243228


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




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


    POTLOK:  cpu time    0.6172: real time    0.6174
    SETDIJ:  cpu time    0.0366: real time    0.0366
    TRIAL :  cpu time    9.2457: real time    9.2478
    CORREC:  cpu time    3.0485: real time    3.0491
    CHARGE:  cpu time    0.7944: real time    0.7946
    --------------------------------------------
      LOOP:  cpu time   13.7430: real time   13.7462

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2787404E-03  (-0.4692594E-04)
 number of electron     874.0000012 magnetization       1.9999185
 augmentation part       43.4989551 magnetization       0.3797775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86673.96235553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.88412883
  PAW double counting   =     84394.71191981   -84236.71356078
  entropy T*S    EENTRO =        -0.00409667
  eigenvalues    EBANDS =    -10357.87240340
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1565.81476392 eV

  energy without entropy =    -1565.81066725  energy(sigma->0) =    -1565.81271559


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




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


    POTLOK:  cpu time    0.6164: real time    0.6167
    SETDIJ:  cpu time    0.0368: real time    0.0368
    TRIAL :  cpu time    9.2584: real time    9.2604
    CORREC:  cpu time    3.0465: real time    3.0474
    CHARGE:  cpu time    0.8035: real time    0.8037
    --------------------------------------------
      LOOP:  cpu time   13.7622: real time   13.7656

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4684781E-04  (-0.1291026E-03)
 number of electron     874.0000012 magnetization       1.9999097
 augmentation part       43.4986081 magnetization       0.3796353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86673.88320611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.88477714
  PAW double counting   =     84394.68256915   -84236.68548901
  entropy T*S    EENTRO =        -0.00403494
  eigenvalues    EBANDS =    -10357.95097822
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1565.81481077 eV

  energy without entropy =    -1565.81077583  energy(sigma->0) =    -1565.81279330


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




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


    POTLOK:  cpu time    0.6177: real time    0.6178
    SETDIJ:  cpu time    0.0367: real time    0.0367
    TRIAL :  cpu time    9.2654: real time    9.2673
    CORREC:  cpu time    3.0490: real time    3.0496
    CHARGE:  cpu time    0.7900: real time    0.7903
    --------------------------------------------
      LOOP:  cpu time   13.7596: real time   13.7624

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1309203E-03  (-0.1888497E-04)
 number of electron     874.0000012 magnetization       1.9999136
 augmentation part       43.4983849 magnetization       0.3797781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86673.80045377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.88159999
  PAW double counting   =     84394.64255459   -84236.64561659
  entropy T*S    EENTRO =        -0.00402302
  eigenvalues    EBANDS =    -10358.03060391
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1565.81494169 eV

  energy without entropy =    -1565.81091867  energy(sigma->0) =    -1565.81293018


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




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


    POTLOK:  cpu time    0.6167: real time    0.6170
    SETDIJ:  cpu time    0.0373: real time    0.0373
    TRIAL :  cpu time    9.2493: real time    9.2513
    CORREC:  cpu time    3.0631: real time    3.0637
    CHARGE:  cpu time    0.7923: real time    0.7926
    --------------------------------------------
      LOOP:  cpu time   13.7594: real time   13.7625

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1860073E-04  (-0.9214356E-04)
 number of electron     874.0000012 magnetization       1.9999323
 augmentation part       43.4981902 magnetization       0.3795575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86673.81999111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.88025689
  PAW double counting   =     84394.64680714   -84236.64923005
  entropy T*S    EENTRO =        -0.00400244
  eigenvalues    EBANDS =    -10358.01039309
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1565.81496029 eV

  energy without entropy =    -1565.81095785  energy(sigma->0) =    -1565.81295907


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




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


    POTLOK:  cpu time    0.6173: real time    0.6175
    SETDIJ:  cpu time    0.0365: real time    0.0365
    TRIAL :  cpu time    9.2466: real time    9.2486
    CORREC:  cpu time    3.0447: real time    3.0457
    CHARGE:  cpu time    0.7960: real time    0.7960
    --------------------------------------------
      LOOP:  cpu time   13.7416: real time   13.7449

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9210451E-04  (-0.3932491E-05)
 number of electron     874.0000012 magnetization       1.9999327
 augmentation part       43.4982614 magnetization       0.3794673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86673.77020671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.87862474
  PAW double counting   =     84394.62968761   -84236.63232757
  entropy T*S    EENTRO =        -0.00400476
  eigenvalues    EBANDS =    -10358.05844098
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1565.81505239 eV

  energy without entropy =    -1565.81104763  energy(sigma->0) =    -1565.81305001


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




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


    POTLOK:  cpu time    0.6169: real time    0.6172
    SETDIJ:  cpu time    0.0366: real time    0.0366
    TRIAL :  cpu time    9.2566: real time    9.2586
    CORREC:  cpu time    3.0526: real time    3.0534
    CHARGE:  cpu time    0.7934: real time    0.7936
    --------------------------------------------
      LOOP:  cpu time   13.7568: real time   13.7601

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3935515E-05  (-0.7001500E-04)
 number of electron     874.0000012 magnetization       1.9999510
 augmentation part       43.4981375 magnetization       0.3791853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86673.75470236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.87900375
  PAW double counting   =     84394.62527218   -84236.62819415
  entropy T*S    EENTRO =        -0.00401173
  eigenvalues    EBANDS =    -10358.07404393
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1565.81505633 eV

  energy without entropy =    -1565.81104460  energy(sigma->0) =    -1565.81305047


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




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


    POTLOK:  cpu time    0.6173: real time    0.6174
    SETDIJ:  cpu time    0.0365: real time    0.0365
    TRIAL :  cpu time    9.7927: real time    9.7948
    CORREC:  cpu time    3.0571: real time    3.0579
    CHARGE:  cpu time    0.7912: real time    0.7914
    --------------------------------------------
      LOOP:  cpu time   14.2954: real time   14.2985

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6712636E-04  (-0.2116337E-04)
 number of electron     874.0000012 magnetization       1.9999565
 augmentation part       43.4978812 magnetization       0.3793072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86673.70667951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.87860841
  PAW double counting   =     84394.60733985   -84236.60962195
  entropy T*S    EENTRO =        -0.00400609
  eigenvalues    EBANDS =    -10358.12237147
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1565.81512346 eV

  energy without entropy =    -1565.81111737  energy(sigma->0) =    -1565.81312041


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




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


    POTLOK:  cpu time    0.6183: real time    0.6184
    SETDIJ:  cpu time    0.0366: real time    0.0366
    TRIAL :  cpu time    9.2666: real time    9.2688
    CORREC:  cpu time    3.0587: real time    3.0595
    CHARGE:  cpu time    0.7913: real time    0.7916
    --------------------------------------------
      LOOP:  cpu time   13.7722: real time   13.7754

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1935714E-04  (-0.1860920E-04)
 number of electron     874.0000012 magnetization       1.9999575
 augmentation part       43.4977112 magnetization       0.3793600

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86673.72532005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.87730928
  PAW double counting   =     84394.61121173   -84236.61246560
  entropy T*S    EENTRO =        -0.00398302
  eigenvalues    EBANDS =    -10358.10348503
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1565.81514281 eV

  energy without entropy =    -1565.81115979  energy(sigma->0) =    -1565.81315130


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




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


    POTLOK:  cpu time    0.6167: real time    0.6170
    SETDIJ:  cpu time    0.0366: real time    0.0366
    TRIAL :  cpu time    9.2530: real time    9.2549
    CORREC:  cpu time    3.0397: real time    3.0404
    CHARGE:  cpu time    0.7925: real time    0.7927
    --------------------------------------------
      LOOP:  cpu time   13.7392: real time   13.7422

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1863173E-04  (-0.2398724E-04)
 number of electron     874.0000012 magnetization       1.9999573
 augmentation part       43.4978114 magnetization       0.3791244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86673.70850364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.87648787
  PAW double counting   =     84394.61143926   -84236.61186784
  entropy T*S    EENTRO =        -0.00396305
  eigenvalues    EBANDS =    -10358.12034702
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1565.81516144 eV

  energy without entropy =    -1565.81119839  energy(sigma->0) =    -1565.81317992


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




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


    POTLOK:  cpu time    0.6181: real time    0.6183
    SETDIJ:  cpu time    0.0368: real time    0.0368
    TRIAL :  cpu time    9.2591: real time    9.2611
    CORREC:  cpu time    3.0548: real time    3.0557
    CHARGE:  cpu time    0.7893: real time    0.7895
    --------------------------------------------
      LOOP:  cpu time   13.7586: real time   13.7619

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2543321E-04  (-0.8735356E-05)
 number of electron     874.0000012 magnetization       1.9999578
 augmentation part       43.4979001 magnetization       0.3789906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86673.63663909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.87715927
  PAW double counting   =     84394.59826614   -84236.59882541
  entropy T*S    EENTRO =        -0.00396094
  eigenvalues    EBANDS =    -10358.19279768
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1565.81518688 eV

  energy without entropy =    -1565.81122594  energy(sigma->0) =    -1565.81320641


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




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


    POTLOK:  cpu time    0.6179: real time    0.6180
    SETDIJ:  cpu time    0.0369: real time    0.0369
    TRIAL :  cpu time    9.2460: real time    9.2482
    CORREC:  cpu time    3.0445: real time    3.0451
    CHARGE:  cpu time    0.7911: real time    0.7913
    --------------------------------------------
      LOOP:  cpu time   13.7371: real time   13.7401

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8735675E-05  (-0.1755946E-04)
 number of electron     874.0000012 magnetization       1.9999602
 augmentation part       43.4977884 magnetization       0.3790034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86673.61502899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.87774467
  PAW double counting   =     84394.59500912   -84236.59578415
  entropy T*S    EENTRO =        -0.00394895
  eigenvalues    EBANDS =    -10358.21478828
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1565.81519561 eV

  energy without entropy =    -1565.81124666  energy(sigma->0) =    -1565.81322114


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




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


    POTLOK:  cpu time    0.6173: real time    0.6175
    SETDIJ:  cpu time    0.0368: real time    0.0368
    TRIAL :  cpu time    9.2657: real time    9.2679
    CORREC:  cpu time    3.0587: real time    3.0594
    CHARGE:  cpu time    0.7960: real time    0.7962
    --------------------------------------------
      LOOP:  cpu time   13.7761: real time   13.7795

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1628529E-04  (-0.1584895E-05)
 number of electron     874.0000012 magnetization       1.9999603
 augmentation part       43.4977364 magnetization       0.3790469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86673.62446055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.87736066
  PAW double counting   =     84394.60276944   -84236.60287483
  entropy T*S    EENTRO =        -0.00394807
  eigenvalues    EBANDS =    -10358.20567061
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1565.81521190 eV

  energy without entropy =    -1565.81126382  energy(sigma->0) =    -1565.81323786


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




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


    POTLOK:  cpu time    0.6177: real time    0.6180
    SETDIJ:  cpu time    0.0368: real time    0.0368
    TRIAL :  cpu time    9.2855: real time    9.2874
    CORREC:  cpu time    3.0495: real time    3.0503
    CHARGE:  cpu time    0.7958: real time    0.7958
    --------------------------------------------
      LOOP:  cpu time   13.7859: real time   13.7889

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1597291E-05  (-0.3518337E-04)
 number of electron     874.0000012 magnetization       1.9999551
 augmentation part       43.4977876 magnetization       0.3788459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86673.63622391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.87709038
  PAW double counting   =     84394.60604393   -84236.60592593
  entropy T*S    EENTRO =        -0.00398220
  eigenvalues    EBANDS =    -10358.19386283
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1565.81521350 eV

  energy without entropy =    -1565.81123129  energy(sigma->0) =    -1565.81322239


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




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


    POTLOK:  cpu time    0.6178: real time    0.6180
    SETDIJ:  cpu time    0.0364: real time    0.0364
    TRIAL :  cpu time    9.2562: real time    9.2582
    CORREC:  cpu time    3.0645: real time    3.0652
    CHARGE:  cpu time    0.7944: real time    0.7946
    --------------------------------------------
      LOOP:  cpu time   13.7699: real time   13.7730

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3465442E-04  (-0.2857677E-05)
 number of electron     874.0000012 magnetization       1.9999544
 augmentation part       43.4978656 magnetization       0.3787568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86673.73646791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.87755993
  PAW double counting   =     84394.63122245   -84236.63062309
  entropy T*S    EENTRO =        -0.00398680
  eigenvalues    EBANDS =    -10358.09457028
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1565.81524815 eV

  energy without entropy =    -1565.81126135  energy(sigma->0) =    -1565.81325475


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




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


    POTLOK:  cpu time    0.6185: real time    0.6187
    SETDIJ:  cpu time    0.0366: real time    0.0366
    TRIAL :  cpu time    9.2575: real time    9.2594
    CORREC:  cpu time    3.0519: real time    3.0526
    CHARGE:  cpu time    0.8052: real time    0.8054
    --------------------------------------------
      LOOP:  cpu time   13.7702: real time   13.7733

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2895285E-05  (-0.1747866E-05)
 number of electron     874.0000012 magnetization       1.9999539
 augmentation part       43.4979261 magnetization       0.3786923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86673.73146585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.87798751
  PAW double counting   =     84394.63015593   -84236.62979233
  entropy T*S    EENTRO =        -0.00398532
  eigenvalues    EBANDS =    -10358.09976246
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1565.81525105 eV

  energy without entropy =    -1565.81126572  energy(sigma->0) =    -1565.81325838


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




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


    POTLOK:  cpu time    0.6170: real time    0.6172
    SETDIJ:  cpu time    0.0366: real time    0.0366
    TRIAL :  cpu time    9.2659: real time    9.2677
    CORREC:  cpu time    3.0461: real time    3.0470
    CHARGE:  cpu time    0.7940: real time    0.7940
    --------------------------------------------
      LOOP:  cpu time   13.7602: real time   13.7631

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1747154E-05  (-0.3478317E-05)
 number of electron     874.0000012 magnetization       1.9999534
 augmentation part       43.4979212 magnetization       0.3786883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86673.71633056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.87819473
  PAW double counting   =     84394.62968231   -84236.62951644
  entropy T*S    EENTRO =        -0.00397749
  eigenvalues    EBANDS =    -10358.11491046
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1565.81525279 eV

  energy without entropy =    -1565.81127531  energy(sigma->0) =    -1565.81326405


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




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


    POTLOK:  cpu time    0.6219: real time    0.6222
    SETDIJ:  cpu time    0.0369: real time    0.0369
    TRIAL :  cpu time    9.2752: real time    9.2772
    CORREC:  cpu time    3.0488: real time    3.0496
    CHARGE:  cpu time    0.8525: real time    0.8528
    --------------------------------------------
      LOOP:  cpu time   13.8359: real time   13.8393

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3491332E-05  (-0.6481342E-06)
 number of electron     874.0000012 magnetization       1.9999537
 augmentation part       43.4978905 magnetization       0.3787168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86673.70437968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.87787795
  PAW double counting   =     84394.63470211   -84236.63446456
  entropy T*S    EENTRO =        -0.00397584
  eigenvalues    EBANDS =    -10358.12662756
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1565.81525628 eV

  energy without entropy =    -1565.81128044  energy(sigma->0) =    -1565.81326836


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




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


    POTLOK:  cpu time    0.6171: real time    0.6174
    SETDIJ:  cpu time    0.0366: real time    0.0366
    TRIAL :  cpu time    9.4779: real time    9.4800
    CORREC:  cpu time    3.2076: real time    3.2086
    CHARGE:  cpu time    0.7884: real time    0.7886
    --------------------------------------------
      LOOP:  cpu time   14.1283: real time   14.1318

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6504124E-06  (-0.6856025E-05)
 number of electron     874.0000012 magnetization       1.9999565
 augmentation part       43.4978851 magnetization       0.3787033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86673.70692465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.87763098
  PAW double counting   =     84394.63763532   -84236.63727822
  entropy T*S    EENTRO =        -0.00397332
  eigenvalues    EBANDS =    -10358.12395746
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1565.81525693 eV

  energy without entropy =    -1565.81128361  energy(sigma->0) =    -1565.81327027


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




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


    POTLOK:  cpu time    0.6178: real time    0.6179
    SETDIJ:  cpu time    0.0366: real time    0.0366
    TRIAL :  cpu time    9.2595: real time    9.2618
    CORREC:  cpu time    3.0831: real time    3.0839
    CHARGE:  cpu time    0.7923: real time    0.7925
    --------------------------------------------
      LOOP:  cpu time   13.7900: real time   13.7932

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6887611E-05  (-0.1410130E-05)
 number of electron     874.0000012 magnetization       1.9999562
 augmentation part       43.4979359 magnetization       0.3786532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86673.68106176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.87665054
  PAW double counting   =     84394.65847240   -84236.65806868
  entropy T*S    EENTRO =        -0.00397544
  eigenvalues    EBANDS =    -10358.14889596
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1565.81526382 eV

  energy without entropy =    -1565.81128838  energy(sigma->0) =    -1565.81327610


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




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


    POTLOK:  cpu time    0.6177: real time    0.6184
    SETDIJ:  cpu time    0.0364: real time    0.0363
    TRIAL :  cpu time    9.5373: real time    9.5393
    CORREC:  cpu time    3.1056: real time    3.1065
    CHARGE:  cpu time    0.7959: real time    0.7961
    --------------------------------------------
      LOOP:  cpu time   14.0940: real time   14.0973

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1405213E-05  (-0.3582991E-05)
 number of electron     874.0000012 magnetization       1.9999516
 augmentation part       43.4979267 magnetization       0.3786616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86673.67296949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.87692884
  PAW double counting   =     84394.65625826   -84236.65604382
  entropy T*S    EENTRO =        -0.00398946
  eigenvalues    EBANDS =    -10358.15707652
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1565.81526523 eV

  energy without entropy =    -1565.81127577  energy(sigma->0) =    -1565.81327050


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




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


    POTLOK:  cpu time    0.6184: real time    0.6185
    SETDIJ:  cpu time    0.0364: real time    0.0364
    TRIAL :  cpu time    9.2748: real time    9.2769
    CORREC:  cpu time    3.0633: real time    3.0640
    CHARGE:  cpu time    0.7911: real time    0.7913
    --------------------------------------------
      LOOP:  cpu time   13.7846: real time   13.7876

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3583133E-05  (-0.1785576E-06)
 number of electron     874.0000012 magnetization       1.9999515
 augmentation part       43.4979076 magnetization       0.3786805

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86673.68248125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.87686676
  PAW double counting   =     84394.65740099   -84236.65715520
  entropy T*S    EENTRO =        -0.00398913
  eigenvalues    EBANDS =    -10358.14752360
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1565.81526881 eV

  energy without entropy =    -1565.81127968  energy(sigma->0) =    -1565.81327425


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




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


    POTLOK:  cpu time    0.6174: real time    0.6180
    SETDIJ:  cpu time    0.0366: real time    0.0366
    TRIAL :  cpu time    9.2480: real time    9.2499
    CORREC:  cpu time    3.0513: real time    3.0519
    CHARGE:  cpu time    0.7896: real time    0.7898
    --------------------------------------------
      LOOP:  cpu time   13.7439: real time   13.7468

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1793669E-06  (-0.5111241E-05)
 number of electron     874.0000012 magnetization       1.9999498
 augmentation part       43.4978765 magnetization       0.3787162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86673.68520161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.87675814
  PAW double counting   =     84394.65832718   -84236.65801127
  entropy T*S    EENTRO =        -0.00398818
  eigenvalues    EBANDS =    -10358.14476526
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1565.81526899 eV

  energy without entropy =    -1565.81128081  energy(sigma->0) =    -1565.81327490


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




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


    POTLOK:  cpu time    0.6173: real time    0.6177
    SETDIJ:  cpu time    0.0366: real time    0.0366
    TRIAL :  cpu time    9.2497: real time    9.2516
    CORREC:  cpu time    3.0523: real time    3.0532
    CHARGE:  cpu time    0.7896: real time    0.7895
    --------------------------------------------
      LOOP:  cpu time   13.7466: real time   13.7496

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5343587E-05  (-0.1235361E-06)
 number of electron     874.0000012 magnetization       1.9999498
 augmentation part       43.4978910 magnetization       0.3787022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86673.66455609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.87642020
  PAW double counting   =     84394.66311721   -84236.66271753
  entropy T*S    EENTRO =        -0.00398851
  eigenvalues    EBANDS =    -10358.16516289
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1565.81527433 eV

  energy without entropy =    -1565.81128582  energy(sigma->0) =    -1565.81328008


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




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


    POTLOK:  cpu time    0.6168: real time    0.6175
    SETDIJ:  cpu time    0.0368: real time    0.0368
    TRIAL :  cpu time    9.3965: real time    9.3986
    CORREC:  cpu time    3.0635: real time    3.0641
    CHARGE:  cpu time    0.7898: real time    0.7899
    --------------------------------------------
      LOOP:  cpu time   13.9043: real time   13.9076

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1209191E-06  (-0.1283629E-05)
 number of electron     874.0000012 magnetization       1.9999540
 augmentation part       43.4978856 magnetization       0.3787109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86673.66195495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.87649891
  PAW double counting   =     84394.66250584   -84236.66216178
  entropy T*S    EENTRO =        -0.00398493
  eigenvalues    EBANDS =    -10358.16778692
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1565.81527445 eV

  energy without entropy =    -1565.81128952  energy(sigma->0) =    -1565.81328199


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




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


    POTLOK:  cpu time    0.6187: real time    0.6189
    SETDIJ:  cpu time    0.0364: real time    0.0364
    TRIAL :  cpu time    9.2657: real time    9.2674
    CORREC:  cpu time   12.1812: real time   12.1843
    CHARGE:  cpu time    0.7952: real time    0.7952
    --------------------------------------------
      LOOP:  cpu time   22.8977: real time   22.9028

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1280976E-05  (-0.8000614E-07)
 number of electron     874.0000012 magnetization       1.9999517
 augmentation part       43.4978791 magnetization       0.3787177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86673.66824364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.87651010
  PAW double counting   =     84394.66232613   -84236.66199504
  entropy T*S    EENTRO =        -0.00399047
  eigenvalues    EBANDS =    -10358.16150129
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1565.81527574 eV

  energy without entropy =    -1565.81128527  energy(sigma->0) =    -1565.81328050


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




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


    POTLOK:  cpu time    0.6181: real time    0.6183
    SETDIJ:  cpu time    0.0365: real time    0.0365
    TRIAL :  cpu time    9.2573: real time    9.2593
    CORREC:  cpu time    3.0453: real time    3.0463
    CHARGE:  cpu time    0.7961: real time    0.7963
    --------------------------------------------
      LOOP:  cpu time   13.7538: real time   13.7572

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1177235E-05  (-0.1373912E-06)
 number of electron     874.0000012 magnetization       1.9999513
 augmentation part       43.4978954 magnetization       0.3787015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86673.69004452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.87665250
  PAW double counting   =     84394.66141226   -84236.66110561
  entropy T*S    EENTRO =        -0.00399151
  eigenvalues    EBANDS =    -10358.13981403
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1565.81527691 eV

  energy without entropy =    -1565.81128540  energy(sigma->0) =    -1565.81328116


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




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


    POTLOK:  cpu time    0.6181: real time    0.6181
    SETDIJ:  cpu time    0.0366: real time    0.0366
    TRIAL :  cpu time    9.2692: real time    9.2715
    CORREC:  cpu time    3.0571: real time    3.0579
    CHARGE:  cpu time    0.7952: real time    0.7954
    --------------------------------------------
      LOOP:  cpu time   13.7768: real time   13.7801

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1389199E-06  (-0.3323528E-06)
 number of electron     874.0000012 magnetization       1.9999498
 augmentation part       43.4978965 magnetization       0.3786978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.33269721
  Ewald energy   TEWEN  =     50310.70312775
  -Hartree energ DENC   =    -86673.68947077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2648.87676214
  PAW double counting   =     84394.66050693   -84236.66026681
  entropy T*S    EENTRO =        -0.00399013
  eigenvalues    EBANDS =    -10358.14042997
  atomic energy  EATOM  =     41796.10578799
  ---------------------------------------------------
  free energy    TOTEN  =     -1565.81527705 eV

  energy without entropy =    -1565.81128693  energy(sigma->0) =    -1565.81328199


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


  average scaling for gradient   0.4710


 average (electrostatic) potential at core
  the test charge radii are     0.9254  1.0714  1.0698  0.5201  0.6991  0.7089  0.9406  0.7215
  (the norm of the test charge is              1.0000)
       1 -53.9661       2 -53.1783       3 -53.9801       4 -44.3543       5 -44.1322
       6 -43.8783       7 -44.3405       8 -44.1351       9 -44.2796      10 -44.2320
      11 -44.3424      12 -44.1681      13 -43.8389      14 -44.1086      15 -43.7630
      16 -40.1888      17 -40.1232      18 -40.1237      19 -40.1439      20 -40.0279
      21 -40.1861      22 -40.1196      23 -40.1044      24 -40.0279      25 -40.1226
      26 -40.1113      27 -40.0716      28 -40.0261      29 -40.0866      30 -40.1359
      31 -40.0977      32 -40.0774      33 -40.0023      34 -40.0843      35 -40.0488
      36 -40.0478      37 -40.1330      38 -40.0014      39 -40.1063      40 -57.1756
      41 -57.0740      42 -57.0673      43 -57.1921      44 -57.0047      45 -57.1249
      46 -57.0764      47 -57.0436      48 -56.9708      49 -57.0919      50 -57.0682
      51 -57.0555      52 -57.0175      53 -57.0226      54 -57.1077      55 -57.0676
      56 -57.0464      57 -56.9840      58 -57.0420      59 -57.0728      60 -57.0674
      61 -57.0861      62 -56.9841      63 -57.0762      64 -58.7026      65 -58.2750
      66 -58.4371      67 -58.3426      68 -58.2788      69 -58.6093      70 -58.3024
      71 -58.5707      72 -58.4615      73 -58.1626      74 -58.3038      75 -58.3012
      76 -58.2030      77 -58.2353      78 -58.2352      79 -58.4492      80 -58.6672
      81 -58.2435      82 -58.4222      83 -58.3114      84 -58.3335      85 -58.5838
      86 -58.2510      87 -58.5862      88 -57.5483      89 -57.4411      90 -57.4759
      91 -57.4911      92 -57.3697      93 -57.5224      94 -57.4274      95 -57.4340
      96 -57.4058      97 -57.4391      98 -57.4468      99 -57.5256     100 -57.4162
     101 -57.3648     102 -57.4806     103 -57.4734     104 -57.4889     105 -57.3872
     106 -57.4602     107 -57.4783     108 -57.4952     109 -57.4929     110 -57.3631
     111 -57.5117     112 -73.7145     113 -73.2374     114 -73.3795     115 -73.3193
     116 -73.2730     117 -73.5643     118 -73.2875     119 -73.5614     120 -73.5144
     121 -73.0758     122 -73.2052     123 -73.2799     124 -73.1246     125 -72.9931
     126 -73.2181     127 -73.3665     128 -73.6758     129 -73.2152     130 -73.3709
     131 -73.2739     132 -73.2942     133 -73.5429     134 -73.2473     135 -73.5538
     136 -73.3045     137 -73.3890     138 -73.2449     139 -73.7065     140 -73.5803
     141 -73.2812     142 -73.5241     143 -73.2775     144 -73.5396     145 -73.2353
     146 -73.5535     147 -73.3138     148 -73.2166     149 -73.6799     150 -73.2785
     151 -73.3722     152 -73.1231     153 -73.1382     154 -73.3563     155 -73.1335
     156 -73.2035     157 -73.1945     158 -73.0681     159 -73.4502     160 -72.5488
     161 -72.1077     162 -72.2543     163 -72.1800     164 -72.1276     165 -72.4576
     166 -72.1471     167 -72.4129     168 -72.2980     169 -71.9798     170 -72.0950
     171 -72.1070     172 -72.0288     173 -72.0398     174 -72.0548     175 -72.2569
     176 -72.5233     177 -72.0901     178 -72.2459     179 -72.1503     180 -72.1737
     181 -72.4354     182 -72.1038     183 -72.4173     184 -72.1892     185 -72.2506
     186 -72.1092     187 -72.5572     188 -72.4380     189 -72.1437     190 -72.4291
     191 -72.1421     192 -72.4310     193 -72.0900     194 -72.4119     195 -72.1705
     196 -72.0768     197 -72.5127     198 -72.1416     199 -72.2416     200 -72.0436
     201 -72.0334     202 -72.2783     203 -72.0582     204 -72.1273     205 -72.1113
     206 -71.9812     207 -72.3009     208 -99.5339     209 -98.8979     210 -99.5341
     211 -78.7598
 
 
 
 E-fermi :  -3.8311     XC(G=0):  -3.8338     alpha+bet : -2.8639


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -28.1756      1.00000
      2     -28.1652      1.00000
      3     -28.1639      1.00000
      4     -28.1527      1.00000
      5     -28.1430      1.00000
      6     -28.1264      1.00000
      7     -27.3927      1.00000
      8     -27.3764      1.00000
      9     -27.3339      1.00000
     10     -26.7538      1.00000
     11     -26.7031      1.00000
     12     -26.6185      1.00000
     13     -26.6153      1.00000
     14     -26.6039      1.00000
     15     -26.5951      1.00000
     16     -26.4952      1.00000
     17     -26.4422      1.00000
     18     -26.4402      1.00000
     19     -26.4255      1.00000
     20     -26.3771      1.00000
     21     -26.3483      1.00000
     22     -26.3352      1.00000
     23     -26.3243      1.00000
     24     -26.3170      1.00000
     25     -26.2914      1.00000
     26     -26.2879      1.00000
     27     -26.2841      1.00000
     28     -26.2819      1.00000
     29     -26.2658      1.00000
     30     -26.2614      1.00000
     31     -26.1819      1.00000
     32     -26.1609      1.00000
     33     -26.1387      1.00000
     34     -21.7679      1.00000
     35     -21.7223      1.00000
     36     -21.6190      1.00000
     37     -21.6090      1.00000
     38     -21.5985      1.00000
     39     -21.5937      1.00000
     40     -21.5149      1.00000
     41     -21.4230      1.00000
     42     -21.4154      1.00000
     43     -21.4135      1.00000
     44     -21.4039      1.00000
     45     -21.3812      1.00000
     46     -21.3562      1.00000
     47     -21.3551      1.00000
     48     -21.3413      1.00000
     49     -21.3405      1.00000
     50     -21.3046      1.00000
     51     -21.2996      1.00000
     52     -21.2894      1.00000
     53     -21.2709      1.00000
     54     -21.2611      1.00000
     55     -21.2250      1.00000
     56     -21.1984      1.00000
     57     -21.1551      1.00000
     58     -21.1524      1.00000
     59     -20.4092      1.00000
     60     -20.3770      1.00000
     61     -20.3488      1.00000
     62     -20.3285      1.00000
     63     -20.3095      1.00000
     64     -20.2892      1.00000
     65     -20.2817      1.00000
     66     -20.2453      1.00000
     67     -20.0017      1.00000
     68     -19.9030      1.00000
     69     -19.8977      1.00000
     70     -19.8527      1.00000
     71     -19.8422      1.00000
     72     -19.7824      1.00000
     73     -19.7637      1.00000
     74     -19.7360      1.00000
     75     -19.6864      1.00000
     76     -19.6685      1.00000
     77     -19.6525      1.00000
     78     -19.6251      1.00000
     79     -19.6121      1.00000
     80     -19.6035      1.00000
     81     -19.5664      1.00000
     82     -19.5584      1.00000
     83     -19.3455      1.00000
     84     -19.2492      1.00000
     85     -18.9757      1.00000
     86     -18.9620      1.00000
     87     -18.9306      1.00000
     88     -18.9192      1.00000
     89     -18.8830      1.00000
     90     -18.8710      1.00000
     91     -18.8547      1.00000
     92     -18.8257      1.00000
     93     -18.5994      1.00000
     94     -17.1547      1.00000
     95     -17.1300      1.00000
     96     -17.0981      1.00000
     97     -17.0867      1.00000
     98     -17.0721      1.00000
     99     -17.0631      1.00000
    100     -17.0565      1.00000
    101     -17.0461      1.00000
    102     -17.0416      1.00000
    103     -17.0382      1.00000
    104     -17.0305      1.00000
    105     -17.0162      1.00000
    106     -16.9951      1.00000
    107     -16.9800      1.00000
    108     -16.9671      1.00000
    109     -16.9616      1.00000
    110     -14.7719      1.00000
    111     -14.7551      1.00000
    112     -14.7306      1.00000
    113     -14.7156      1.00000
    114     -14.7065      1.00000
    115     -14.6956      1.00000
    116     -14.6875      1.00000
    117     -14.6686      1.00000
    118     -14.6590      1.00000
    119     -14.6440      1.00000
    120     -14.6340      1.00000
    121     -14.6183      1.00000
    122     -14.6148      1.00000
    123     -14.6069      1.00000
    124     -14.5908      1.00000
    125     -14.5657      1.00000
    126     -14.3919      1.00000
    127     -14.3592      1.00000
    128     -14.3311      1.00000
    129     -14.3071      1.00000
    130     -14.2756      1.00000
    131     -14.2638      1.00000
    132     -14.2384      1.00000
    133     -14.2048      1.00000
    134     -14.1812      1.00000
    135     -14.1025      1.00000
    136     -14.0832      1.00000
    137     -14.0381      1.00000
    138     -13.9941      1.00000
    139     -13.9760      1.00000
    140     -13.9255      1.00000
    141     -13.8998      1.00000
    142     -13.8095      1.00000
    143     -13.7736      1.00000
    144     -13.7300      1.00000
    145     -13.7138      1.00000
    146     -13.6975      1.00000
    147     -13.6809      1.00000
    148     -13.6636      1.00000
    149     -13.6485      1.00000
    150     -13.6437      1.00000
    151     -13.6306      1.00000
    152     -13.6265      1.00000
    153     -13.6034      1.00000
    154     -13.5817      1.00000
    155     -13.5671      1.00000
    156     -13.5511      1.00000
    157     -13.5399      1.00000
    158     -12.6596      1.00000
    159     -12.6282      1.00000
    160     -12.5858      1.00000
    161     -12.5740      1.00000
    162     -12.5704      1.00000
    163     -12.5302      1.00000
    164     -12.5207      1.00000
    165     -12.5038      1.00000
    166     -12.4907      1.00000
    167     -12.4833      1.00000
    168     -12.4697      1.00000
    169     -12.4634      1.00000
    170     -12.4491      1.00000
    171     -12.4349      1.00000
    172     -12.4129      1.00000
    173     -12.3803      1.00000
    174     -11.7659      1.00000
    175     -11.6443      1.00000
    176     -11.6158      1.00000
    177     -11.5922      1.00000
    178     -11.5311      1.00000
    179     -11.4934      1.00000
    180     -11.4666      1.00000
    181     -11.4197      1.00000
    182     -10.9049      1.00000
    183     -10.8096      1.00000
    184     -10.7084      1.00000
    185     -10.7021      1.00000
    186     -10.6697      1.00000
    187     -10.6573      1.00000
    188     -10.6374      1.00000
    189     -10.5848      1.00000
    190     -10.5753      1.00000
    191     -10.5306      1.00000
    192     -10.5201      1.00000
    193     -10.5014      1.00000
    194     -10.4794      1.00000
    195     -10.4405      1.00000
    196     -10.4358      1.00000
    197     -10.3650      1.00000
    198     -10.3451      1.00000
    199     -10.3004      1.00000
    200     -10.2812      1.00000
    201     -10.2437      1.00000
    202     -10.2381      1.00000
    203     -10.1771      1.00000
    204     -10.1689      1.00000
    205     -10.1400      1.00000
    206     -10.0682      1.00000
    207     -10.0610      1.00000
    208     -10.0489      1.00000
    209     -10.0459      1.00000
    210     -10.0291      1.00000
    211     -10.0184      1.00000
    212     -10.0110      1.00000
    213      -9.9934      1.00000
    214      -9.9781      1.00000
    215      -9.9512      1.00000
    216      -9.9408      1.00000
    217      -9.9331      1.00000
    218      -9.9243      1.00000
    219      -9.9069      1.00000
    220      -9.8944      1.00000
    221      -9.8861      1.00000
    222      -9.8763      1.00000
    223      -9.8642      1.00000
    224      -9.8544      1.00000
    225      -9.8416      1.00000
    226      -9.8340      1.00000
    227      -9.8123      1.00000
    228      -9.8102      1.00000
    229      -9.7775      1.00000
    230      -9.7586      1.00000
    231      -9.7220      1.00000
    232      -9.6932      1.00000
    233      -9.6787      1.00000
    234      -9.4917      1.00000
    235      -9.4421      1.00000
    236      -9.3715      1.00000
    237      -9.3646      1.00000
    238      -9.3286      1.00000
    239      -9.3117      1.00000
    240      -9.2972      1.00000
    241      -9.2862      1.00000
    242      -9.2777      1.00000
    243      -9.2570      1.00000
    244      -9.2301      1.00000
    245      -9.2185      1.00000
    246      -9.1750      1.00000
    247      -8.6877      1.00000
    248      -8.6498      1.00000
    249      -8.6240      1.00000
    250      -8.5934      1.00000
    251      -8.5474      1.00000
    252      -8.5038      1.00000
    253      -8.4394      1.00000
    254      -8.3857      1.00000
    255      -8.3077      1.00000
    256      -8.2810      1.00000
    257      -8.2674      1.00000
    258      -8.1936      1.00000
    259      -8.1101      1.00000
    260      -8.0997      1.00000
    261      -8.0853      1.00000
    262      -8.0650      1.00000
    263      -8.0359      1.00000
    264      -8.0182      1.00000
    265      -7.9682      1.00000
    266      -7.9505      1.00000
    267      -7.9433      1.00000
    268      -7.9335      1.00000
    269      -7.9105      1.00000
    270      -7.8833      1.00000
    271      -7.8776      1.00000
    272      -7.8333      1.00000
    273      -7.8132      1.00000
    274      -7.8001      1.00000
    275      -7.7845      1.00000
    276      -7.7488      1.00000
    277      -7.7445      1.00000
    278      -7.7221      1.00000
    279      -7.6906      1.00000
    280      -7.6616      1.00000
    281      -7.6500      1.00000
    282      -7.4812      1.00000
    283      -7.4232      1.00000
    284      -7.4203      1.00000
    285      -7.3894      1.00000
    286      -7.3674      1.00000
    287      -7.3348      1.00000
    288      -7.1860      1.00000
    289      -7.1748      1.00000
    290      -7.1644      1.00000
    291      -7.1612      1.00000
    292      -7.1432      1.00000
    293      -7.1068      1.00000
    294      -7.0736      1.00000
    295      -7.0164      1.00000
    296      -6.9796      1.00000
    297      -6.9511      1.00000
    298      -6.9470      1.00000
    299      -6.9317      1.00000
    300      -6.9116      1.00000
    301      -6.9010      1.00000
    302      -6.8942      1.00000
    303      -6.8823      1.00000
    304      -6.8706      1.00000
    305      -6.8418      1.00000
    306      -6.8402      1.00000
    307      -6.8257      1.00000
    308      -6.8210      1.00000
    309      -6.8020      1.00000
    310      -6.7855      1.00000
    311      -6.7769      1.00000
    312      -6.7665      1.00000
    313      -6.6980      1.00000
    314      -6.6703      1.00000
    315      -6.6633      1.00000
    316      -6.6453      1.00000
    317      -6.6415      1.00000
    318      -6.6227      1.00000
    319      -6.6113      1.00000
    320      -6.5358      1.00000
    321      -6.5133      1.00000
    322      -6.4853      1.00000
    323      -6.4593      1.00000
    324      -6.4147      1.00000
    325      -6.4029      1.00000
    326      -6.3858      1.00000
    327      -6.3712      1.00000
    328      -6.3459      1.00000
    329      -6.3419      1.00000
    330      -6.3217      1.00000
    331      -6.3084      1.00000
    332      -6.3061      1.00000
    333      -6.2979      1.00000
    334      -6.2846      1.00000
    335      -6.2765      1.00000
    336      -6.2646      1.00000
    337      -6.2550      1.00000
    338      -6.2297      1.00000
    339      -6.1834      1.00000
    340      -6.1737      1.00000
    341      -6.1632      1.00000
    342      -6.1427      1.00000
    343      -6.1273      1.00000
    344      -6.1074      1.00000
    345      -6.0799      1.00000
    346      -6.0720      1.00000
    347      -6.0576      1.00000
    348      -6.0436      1.00000
    349      -6.0220      1.00000
    350      -6.0013      1.00000
    351      -5.9872      1.00000
    352      -5.9793      1.00000
    353      -5.9623      1.00000
    354      -5.9478      1.00000
    355      -5.9348      1.00000
    356      -5.9185      1.00000
    357      -5.9112      1.00000
    358      -5.9018      1.00000
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    360      -5.8752      1.00000
    361      -5.8689      1.00000
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    364      -5.8015      1.00000
    365      -5.7838      1.00000
    366      -5.7775      1.00000
    367      -5.7384      1.00000
    368      -5.6751      1.00000
    369      -5.6278      1.00000
    370      -5.6083      1.00000
    371      -5.5993      1.00000
    372      -5.5834      1.00000
    373      -5.5521      1.00000
    374      -5.4621      1.00000
    375      -5.4480      1.00000
    376      -5.4321      1.00000
    377      -5.4237      1.00000
    378      -5.4184      1.00000
    379      -5.3942      1.00000
    380      -5.3533      1.00000
    381      -5.3348      1.00000
    382      -5.3016      1.00000
    383      -5.2919      1.00000
    384      -5.2850      1.00000
    385      -5.2739      1.00000
    386      -5.2413      1.00000
    387      -5.2223      1.00000
    388      -5.2007      1.00000
    389      -5.1899      1.00000
    390      -5.1588      1.00000
    391      -5.1485      1.00000
    392      -5.1249      1.00000
    393      -5.1111      1.00000
    394      -5.1048      1.00000
    395      -5.0898      1.00000
    396      -5.0834      1.00000
    397      -5.0686      1.00000
    398      -5.0511      1.00000
    399      -5.0285      1.00000
    400      -5.0122      1.00000
    401      -4.9823      1.00000
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    405      -4.9338      1.00000
    406      -4.9220      1.00000
    407      -4.9150      1.00000
    408      -4.9079      1.00000
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    410      -4.8954      1.00000
    411      -4.8878      1.00000
    412      -4.8730      1.00000
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    420      -4.7287      1.00000
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    423      -4.1830      1.00000
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    425      -4.0894      1.00000
    426      -4.0735      1.00000
    427      -4.0479      1.00000
    428      -4.0252      1.00000
    429      -4.0137      1.00000
    430      -3.9886      1.00000
    431      -3.9579      1.00000
    432      -3.9496      1.00000
    433      -3.9415      1.00000
    434      -3.9263      1.00000
    435      -3.9192      1.00000
    436      -3.8908      1.00000
    437      -3.8707      1.00000
    438      -3.8600      0.99997
    439      -0.6934      0.00000
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    445      -0.3794      0.00000
    446      -0.3657      0.00000
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    449      -0.3111      0.00000
    450      -0.2940      0.00000
    451      -0.2863      0.00000
    452      -0.2373      0.00000
    453      -0.2239      0.00000
    454      -0.1953      0.00000
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    458      -0.1130      0.00000
    459      -0.0913      0.00000
    460      -0.0794      0.00000
    461      -0.0377      0.00000
    462       0.0143      0.00000
    463       0.0292      0.00000
    464       0.0500      0.00000
    465       0.0853      0.00000
    466       0.1177      0.00000
    467       0.1604      0.00000
    468       0.2018      0.00000
    469       0.2266      0.00000
    470       0.2646      0.00000
    471       0.3449      0.00000
    472       0.3678      0.00000
    473       0.3937      0.00000
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    475       0.4563      0.00000
    476       0.4893      0.00000
    477       0.5523      0.00000
    478       0.5946      0.00000
    479       0.6131      0.00000
    480       0.6595      0.00000
    481       0.7380      0.00000
    482       0.8937      0.00000
    483       1.0022      0.00000
    484       1.0485      0.00000
    485       1.0570      0.00000
    486       1.1238      0.00000
    487       1.1462      0.00000
    488       1.1618      0.00000
    489       1.1761      0.00000
    490       1.1927      0.00000
    491       1.2433      0.00000
    492       1.2757      0.00000
    493       1.3744      0.00000
    494       1.3807      0.00000
    495       1.3901      0.00000
    496       1.4271      0.00000
    497       1.5060      0.00000
    498       1.5729      0.00000
    499       1.5884      0.00000
    500       1.6756      0.00000
    501       1.8048      0.00000
    502       1.8483      0.00000
    503       1.9422      0.00000
    504       1.9583      0.00000
    505       1.9853      0.00000
    506       2.0927      0.00000
    507       2.1091      0.00000
    508       2.2156      0.00000
    509       2.2692      0.00000
    510       2.3250      0.00000
    511       2.3415      0.00000
    512       2.3654      0.00000
    513       2.4004      0.00000
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    547       3.2578      0.00000
    548       3.2687      0.00000
    549       3.2924      0.00000
    550       3.3058      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -28.1756      1.00000
      2     -28.1652      1.00000
      3     -28.1639      1.00000
      4     -28.1527      1.00000
      5     -28.1430      1.00000
      6     -28.1264      1.00000
      7     -27.3926      1.00000
      8     -27.3764      1.00000
      9     -27.3339      1.00000
     10     -26.7535      1.00000
     11     -26.7029      1.00000
     12     -26.6183      1.00000
     13     -26.6151      1.00000
     14     -26.6037      1.00000
     15     -26.5951      1.00000
     16     -26.4911      1.00000
     17     -26.4420      1.00000
     18     -26.4400      1.00000
     19     -26.4248      1.00000
     20     -26.3735      1.00000
     21     -26.3461      1.00000
     22     -26.3332      1.00000
     23     -26.3227      1.00000
     24     -26.3157      1.00000
     25     -26.2868      1.00000
     26     -26.2838      1.00000
     27     -26.2815      1.00000
     28     -26.2735      1.00000
     29     -26.2647      1.00000
     30     -26.2408      1.00000
     31     -26.1781      1.00000
     32     -26.1580      1.00000
     33     -26.1373      1.00000
     34     -21.7680      1.00000
     35     -21.7223      1.00000
     36     -21.6189      1.00000
     37     -21.6090      1.00000
     38     -21.5984      1.00000
     39     -21.5937      1.00000
     40     -21.5116      1.00000
     41     -21.4224      1.00000
     42     -21.4153      1.00000
     43     -21.4134      1.00000
     44     -21.4013      1.00000
     45     -21.3795      1.00000
     46     -21.3547      1.00000
     47     -21.3402      1.00000
     48     -21.3403      1.00000
     49     -21.3391      1.00000
     50     -21.2992      1.00000
     51     -21.2891      1.00000
     52     -21.2701      1.00000
     53     -21.2613      1.00000
     54     -21.2396      1.00000
     55     -21.2216      1.00000
     56     -21.1550      1.00000
     57     -21.1498      1.00000
     58     -20.4033      1.00000
     59     -20.3738      1.00000
     60     -20.3472      1.00000
     61     -20.3251      1.00000
     62     -20.3075      1.00000
     63     -20.2874      1.00000
     64     -20.2646      1.00000
     65     -20.2392      1.00000
     66     -20.0006      1.00000
     67     -19.9002      1.00000
     68     -19.8949      1.00000
     69     -19.8510      1.00000
     70     -19.8406      1.00000
     71     -19.7812      1.00000
     72     -19.7617      1.00000
     73     -19.7321      1.00000
     74     -19.6845      1.00000
     75     -19.6650      1.00000
     76     -19.6478      1.00000
     77     -19.6198      1.00000
     78     -19.6070      1.00000
     79     -19.5903      1.00000
     80     -19.5618      1.00000
     81     -19.5537      1.00000
     82     -19.3437      1.00000
     83     -19.2490      1.00000
     84     -18.9743      1.00000
     85     -18.9579      1.00000
     86     -18.9221      1.00000
     87     -18.9160      1.00000
     88     -18.8769      1.00000
     89     -18.8670      1.00000
     90     -18.8461      1.00000
     91     -18.8206      1.00000
     92     -18.8159      1.00000
     93     -18.5978      1.00000
     94     -17.1520      1.00000
     95     -17.1274      1.00000
     96     -17.0968      1.00000
     97     -17.0843      1.00000
     98     -17.0707      1.00000
     99     -17.0595      1.00000
    100     -17.0473      1.00000
    101     -17.0376      1.00000
    102     -17.0310      1.00000
    103     -17.0280      1.00000
    104     -17.0146      1.00000
    105     -17.0136      1.00000
    106     -16.9811      1.00000
    107     -16.9714      1.00000
    108     -16.9626      1.00000
    109     -16.9571      1.00000
    110     -14.7671      1.00000
    111     -14.7507      1.00000
    112     -14.7268      1.00000
    113     -14.7125      1.00000
    114     -14.7047      1.00000
    115     -14.6939      1.00000
    116     -14.6843      1.00000
    117     -14.6664      1.00000
    118     -14.6562      1.00000
    119     -14.6382      1.00000
    120     -14.6302      1.00000
    121     -14.6158      1.00000
    122     -14.6076      1.00000
    123     -14.5985      1.00000
    124     -14.5848      1.00000
    125     -14.5625      1.00000
    126     -14.3907      1.00000
    127     -14.3580      1.00000
    128     -14.3279      1.00000
    129     -14.3057      1.00000
    130     -14.2731      1.00000
    131     -14.2628      1.00000
    132     -14.2350      1.00000
    133     -14.2029      1.00000
    134     -14.1789      1.00000
    135     -14.1004      1.00000
    136     -14.0803      1.00000
    137     -14.0363      1.00000
    138     -13.9924      1.00000
    139     -13.9742      1.00000
    140     -13.9223      1.00000
    141     -13.8960      1.00000
    142     -13.8076      1.00000
    143     -13.7724      1.00000
    144     -13.7273      1.00000
    145     -13.7095      1.00000
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    147     -13.6762      1.00000
    148     -13.6608      1.00000
    149     -13.6447      1.00000
    150     -13.6395      1.00000
    151     -13.6275      1.00000
    152     -13.6210      1.00000
    153     -13.5989      1.00000
    154     -13.5775      1.00000
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    157     -13.5381      1.00000
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    160     -12.5823      1.00000
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    168     -12.4668      1.00000
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    170     -12.4474      1.00000
    171     -12.4298      1.00000
    172     -12.4076      1.00000
    173     -12.3780      1.00000
    174     -11.7639      1.00000
    175     -11.6417      1.00000
    176     -11.6148      1.00000
    177     -11.5902      1.00000
    178     -11.5287      1.00000
    179     -11.4919      1.00000
    180     -11.4652      1.00000
    181     -11.4189      1.00000
    182     -10.8932      1.00000
    183     -10.7957      1.00000
    184     -10.7060      1.00000
    185     -10.6769      1.00000
    186     -10.6673      1.00000
    187     -10.6558      1.00000
    188     -10.6184      1.00000
    189     -10.5750      1.00000
    190     -10.5585      1.00000
    191     -10.5285      1.00000
    192     -10.5186      1.00000
    193     -10.4988      1.00000
    194     -10.4777      1.00000
    195     -10.4392      1.00000
    196     -10.4331      1.00000
    197     -10.3504      1.00000
    198     -10.3415      1.00000
    199     -10.2991      1.00000
    200     -10.2797      1.00000
    201     -10.2359      1.00000
    202     -10.2288      1.00000
    203     -10.1694      1.00000
    204     -10.1621      1.00000
    205     -10.1358      1.00000
    206     -10.0630      1.00000
    207     -10.0555      1.00000
    208     -10.0432      1.00000
    209     -10.0415      1.00000
    210     -10.0251      1.00000
    211     -10.0061      1.00000
    212     -10.0019      1.00000
    213      -9.9865      1.00000
    214      -9.9691      1.00000
    215      -9.9471      1.00000
    216      -9.9386      1.00000
    217      -9.9235      1.00000
    218      -9.9154      1.00000
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    220      -9.8905      1.00000
    221      -9.8800      1.00000
    222      -9.8734      1.00000
    223      -9.8562      1.00000
    224      -9.8421      1.00000
    225      -9.8387      1.00000
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    250      -8.5912      1.00000
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    263      -8.0345      1.00000
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    300      -6.9022      1.00000
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    492       1.2858      0.00000
    493       1.3755      0.00000
    494       1.3815      0.00000
    495       1.3914      0.00000
    496       1.4279      0.00000
    497       1.5068      0.00000
    498       1.5734      0.00000
    499       1.5893      0.00000
    500       1.6776      0.00000
    501       1.8077      0.00000
    502       1.8511      0.00000
    503       1.9436      0.00000
    504       1.9604      0.00000
    505       1.9861      0.00000
    506       2.0947      0.00000
    507       2.1117      0.00000
    508       2.2197      0.00000
    509       2.2754      0.00000
    510       2.3265      0.00000
    511       2.3436      0.00000
    512       2.3681      0.00000
    513       2.4012      0.00000
    514       2.4157      0.00000
    515       2.4254      0.00000
    516       2.4567      0.00000
    517       2.5013      0.00000
    518       2.5311      0.00000
    519       2.6002      0.00000
    520       2.6393      0.00000
    521       2.6831      0.00000
    522       2.7023      0.00000
    523       2.7220      0.00000
    524       2.7774      0.00000
    525       2.8176      0.00000
    526       2.8506      0.00000
    527       2.9120      0.00000
    528       2.9285      0.00000
    529       2.9420      0.00000
    530       2.9725      0.00000
    531       2.9933      0.00000
    532       3.0165      0.00000
    533       3.0408      0.00000
    534       3.0544      0.00000
    535       3.0627      0.00000
    536       3.0724      0.00000
    537       3.0921      0.00000
    538       3.1334      0.00000
    539       3.1454      0.00000
    540       3.1623      0.00000
    541       3.1761      0.00000
    542       3.1914      0.00000
    543       3.2057      0.00000
    544       3.2146      0.00000
    545       3.2291      0.00000
    546       3.2565      0.00000
    547       3.2811      0.00000
    548       3.2893      0.00000
    549       3.2935      0.00000
    550       3.3190      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
-30.498   0.000  -0.008   5.065  -0.000   0.003   0.005   0.015
  0.000 -30.502   0.001  -0.000   5.066  -0.001  -0.020  -0.062
 -0.008   0.001 -30.497   0.003  -0.001   5.064   0.003   0.010
  5.065  -0.000   0.003   5.672   0.000  -0.000  -0.000   0.000
 -0.000   5.066  -0.001   0.000   5.672   0.000   0.002   0.000
  0.003  -0.001   5.064  -0.000   0.000   5.672  -0.000   0.000
  0.005  -0.020   0.003  -0.000   0.002  -0.000   1.417   7.112
  0.015  -0.062   0.010   0.000   0.000   0.000   7.112  35.166
 pseudopotential strength for first ion, spin component:           2
-30.498   0.000  -0.008   5.065  -0.000   0.003   0.005   0.015
  0.000 -30.502   0.001  -0.000   5.066  -0.001  -0.020  -0.062
 -0.008   0.001 -30.497   0.003  -0.001   5.064   0.003   0.010
  5.065  -0.000   0.003   5.672   0.000  -0.000  -0.000   0.000
 -0.000   5.066  -0.001   0.000   5.672   0.000   0.002   0.000
  0.003  -0.001   5.064  -0.000   0.000   5.672  -0.000   0.000
  0.005  -0.020   0.003  -0.000   0.002  -0.000   1.417   7.112
  0.015  -0.062   0.010   0.000   0.000   0.000   7.112  35.166
 total augmentation occupancy for first ion, spin component:           1
  2.000   0.000   0.000  -0.005  -0.000   0.001  -0.015   0.005
  0.000   2.000  -0.000  -0.000  -0.005  -0.000   0.063  -0.022
  0.000  -0.000   2.000   0.001  -0.000  -0.005  -0.010   0.004
 -0.005  -0.000   0.001   0.008  -0.000  -0.002  -0.008   0.000
 -0.000  -0.005  -0.000  -0.000   0.011  -0.000   0.043  -0.000
  0.001  -0.000  -0.005  -0.002  -0.000   0.009  -0.005   0.000
 -0.015   0.063  -0.010  -0.008   0.043  -0.005   0.231  -0.001
  0.005  -0.022   0.004   0.000  -0.000   0.000  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.026   5.964   0.000   5.989
  2        0.033   5.970   0.000   6.003
  3        0.025   5.964   0.000   5.989
  4        0.142   0.146   0.052   0.340
  5        0.143   0.150   0.053   0.346
  6        0.141   0.148   0.053   0.342
  7        0.141   0.146   0.052   0.339
  8        0.143   0.149   0.053   0.346
  9        0.144   0.150   0.054   0.348
 10        0.141   0.145   0.051   0.337
 11        0.141   0.145   0.051   0.338
 12        0.142   0.147   0.052   0.341
 13        0.143   0.149   0.053   0.344
 14        0.140   0.144   0.051   0.334
 15        0.332   0.271   9.617  10.221
 16        0.637   0.048   0.000   0.685
 17        0.638   0.048   0.000   0.686
 18        0.637   0.048   0.000   0.685
 19        0.636   0.048   0.000   0.684
 20        0.637   0.048   0.000   0.685
 21        0.637   0.048   0.000   0.685
 22        0.637   0.048   0.000   0.686
 23        0.638   0.048   0.000   0.686
 24        0.637   0.048   0.000   0.685
 25        0.637   0.048   0.000   0.685
 26        0.637   0.048   0.000   0.685
 27        0.637   0.048   0.000   0.685
 28        0.637   0.048   0.000   0.685
 29        0.638   0.048   0.000   0.686
 30        0.637   0.048   0.000   0.685
 31        0.637   0.048   0.000   0.685
 32        0.637   0.048   0.000   0.685
 33        0.637   0.048   0.000   0.685
 34        0.637   0.048   0.000   0.685
 35        0.636   0.048   0.000   0.684
 36        0.636   0.048   0.000   0.684
 37        0.637   0.048   0.000   0.685
 38        0.637   0.048   0.000   0.685
 39        0.637   0.048   0.000   0.685
 40        0.870   1.766   0.000   2.635
 41        0.870   1.770   0.000   2.640
 42        0.869   1.771   0.000   2.640
 43        0.870   1.759   0.000   2.629
 44        0.869   1.768   0.000   2.637
 45        0.870   1.771   0.000   2.641
 46        0.870   1.769   0.000   2.639
 47        0.869   1.770   0.000   2.639
 48        0.870   1.774   0.000   2.645
 49        0.869   1.769   0.000   2.638
 50        0.868   1.768   0.000   2.637
 51        0.870   1.772   0.000   2.643
 52        0.869   1.768   0.000   2.637
 53        0.871   1.773   0.000   2.644
 54        0.871   1.773   0.000   2.644
 55        0.869   1.769   0.000   2.638
 56        0.870   1.770   0.000   2.640
 57        0.870   1.769   0.000   2.639
 58        0.870   1.771   0.000   2.641
 59        0.870   1.768   0.000   2.638
 60        0.869   1.769   0.000   2.638
 61        0.870   1.770   0.000   2.640
 62        0.870   1.769   0.000   2.639
 63        0.870   1.770   0.000   2.640
 64        0.876   1.768   0.000   2.644
 65        0.873   1.773   0.000   2.646
 66        0.873   1.769   0.000   2.642
 67        0.874   1.774   0.000   2.648
 68        0.875   1.775   0.000   2.650
 69        0.875   1.767   0.000   2.642
 70        0.873   1.772   0.000   2.645
 71        0.876   1.770   0.000   2.646
 72        0.875   1.770   0.000   2.645
 73        0.873   1.776   0.000   2.649
 74        0.873   1.772   0.000   2.645
 75        0.875   1.772   0.000   2.647
 76        0.873   1.773   0.000   2.646
 77        0.876   1.774   0.000   2.649
 78        0.875   1.776   0.000   2.651
 79        0.874   1.769   0.000   2.643
 80        0.875   1.765   0.000   2.640
 81        0.874   1.773   0.000   2.647
 82        0.874   1.771   0.000   2.645
 83        0.873   1.772   0.000   2.645
 84        0.874   1.773   0.000   2.646
 85        0.875   1.768   0.000   2.643
 86        0.874   1.772   0.000   2.646
 87        0.875   1.769   0.000   2.644
 88        0.862   1.791   0.000   2.653
 89        0.862   1.783   0.000   2.645
 90        0.861   1.783   0.000   2.643
 91        0.863   1.785   0.000   2.647
 92        0.863   1.787   0.000   2.650
 93        0.861   1.786   0.000   2.648
 94        0.862   1.783   0.000   2.645
 95        0.862   1.792   0.000   2.654
 96        0.863   1.788   0.000   2.651
 97        0.862   1.782   0.000   2.644
 98        0.862   1.782   0.000   2.644
 99        0.864   1.779   0.000   2.643
100        0.862   1.781   0.000   2.643
101        0.863   1.788   0.000   2.652
102        0.864   1.784   0.000   2.648
103        0.861   1.784   0.000   2.646
104        0.861   1.788   0.000   2.650
105        0.862   1.784   0.000   2.646
106        0.862   1.786   0.000   2.648
107        0.862   1.784   0.000   2.646
108        0.862   1.782   0.000   2.644
109        0.862   1.787   0.000   2.649
110        0.862   1.785   0.000   2.647
111        0.862   1.788   0.000   2.650
112        1.266   2.575   0.000   3.841
113        1.263   2.583   0.000   3.847
114        1.266   2.579   0.000   3.845
115        1.264   2.583   0.000   3.847
116        1.265   2.583   0.000   3.848
117        1.265   2.575   0.000   3.840
118        1.262   2.583   0.000   3.846
119        1.269   2.580   0.000   3.849
120        1.265   2.561   0.000   3.827
121        1.264   2.579   0.000   3.843
122        1.266   2.576   0.000   3.842
123        1.265   2.555   0.000   3.820
124        1.265   2.577   0.000   3.842
125        1.272   2.552   0.000   3.824
126        1.266   2.557   0.000   3.823
127        1.269   2.574   0.000   3.843
128        1.265   2.576   0.000   3.842
129        1.264   2.584   0.000   3.848
130        1.266   2.580   0.000   3.845
131        1.263   2.582   0.000   3.845
132        1.264   2.580   0.000   3.845
133        1.265   2.575   0.000   3.839
134        1.262   2.585   0.000   3.847
135        1.268   2.578   0.000   3.846
136        1.264   2.584   0.000   3.849
137        1.265   2.576   0.000   3.841
138        1.263   2.581   0.000   3.844
139        1.267   2.579   0.000   3.846
140        1.268   2.574   0.000   3.842
141        1.262   2.587   0.000   3.849
142        1.265   2.577   0.000   3.842
143        1.264   2.579   0.000   3.842
144        1.265   2.573   0.000   3.838
145        1.264   2.582   0.000   3.846
146        1.268   2.575   0.000   3.843
147        1.262   2.582   0.000   3.845
148        1.263   2.582   0.000   3.846
149        1.267   2.575   0.000   3.841
150        1.264   2.582   0.000   3.846
151        1.266   2.578   0.000   3.844
152        1.268   2.578   0.000   3.846
153        1.263   2.578   0.000   3.841
154        1.265   2.571   0.000   3.837
155        1.266   2.580   0.000   3.846
156        1.265   2.574   0.000   3.839
157        1.267   2.577   0.000   3.844
158        1.264   2.579   0.000   3.843
159        1.267   2.569   0.000   3.835
160        1.280   2.560   0.000   3.841
161        1.279   2.566   0.000   3.845
162        1.279   2.565   0.000   3.843
163        1.279   2.566   0.000   3.845
164        1.280   2.569   0.000   3.848
165        1.279   2.561   0.000   3.840
166        1.279   2.565   0.000   3.844
167        1.281   2.566   0.000   3.847
168        1.282   2.565   0.000   3.847
169        1.278   2.567   0.000   3.846
170        1.279   2.564   0.000   3.843
171        1.281   2.568   0.000   3.849
172        1.279   2.568   0.000   3.847
173        1.280   2.561   0.000   3.842
174        1.280   2.567   0.000   3.847
175        1.280   2.565   0.000   3.845
176        1.280   2.560   0.000   3.840
177        1.279   2.567   0.000   3.846
178        1.279   2.566   0.000   3.844
179        1.279   2.565   0.000   3.843
180        1.279   2.567   0.000   3.846
181        1.279   2.561   0.000   3.839
182        1.278   2.565   0.000   3.844
183        1.280   2.565   0.000   3.845
184        1.279   2.566   0.000   3.845
185        1.278   2.564   0.000   3.842
186        1.278   2.566   0.000   3.844
187        1.280   2.562   0.000   3.843
188        1.280   2.563   0.000   3.843
189        1.279   2.566   0.000   3.845
190        1.279   2.561   0.000   3.840
191        1.279   2.566   0.000   3.845
192        1.279   2.560   0.000   3.839
193        1.279   2.567   0.000   3.846
194        1.280   2.563   0.000   3.844
195        1.279   2.564   0.000   3.843
196        1.279   2.565   0.000   3.844
197        1.280   2.560   0.000   3.841
198        1.279   2.566   0.000   3.845
199        1.279   2.565   0.000   3.843
200        1.280   2.561   0.000   3.840
201        1.278   2.564   0.000   3.843
202        1.278   2.560   0.000   3.839
203        1.280   2.562   0.000   3.842
204        1.279   2.561   0.000   3.840
205        1.278   2.566   0.000   3.844
206        1.278   2.566   0.000   3.845
207        1.280   2.557   0.000   3.837
208        1.591   3.626   0.000   5.217
209        1.592   3.614   0.000   5.206
210        1.590   3.625   0.000   5.216
211        1.609   3.059   0.000   4.667
------------------------------------------------
tot      208.332 409.451  10.192 627.975
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000   0.000   0.000  -0.000
  2       -0.000   0.000   0.000   0.000
  3       -0.000  -0.000   0.000  -0.000
  4       -0.000  -0.000  -0.000  -0.000
  5       -0.000  -0.000  -0.000  -0.000
  6       -0.000  -0.000  -0.000  -0.000
  7       -0.000  -0.000  -0.000  -0.000
  8       -0.000  -0.000  -0.000  -0.000
  9       -0.000  -0.000  -0.000  -0.000
 10       -0.000  -0.000  -0.000  -0.000
 11       -0.000  -0.000  -0.000  -0.000
 12       -0.000  -0.000  -0.000  -0.000
 13       -0.000  -0.000  -0.000  -0.000
 14       -0.000  -0.000  -0.000  -0.000
 15       -0.010  -0.007   0.017  -0.001
 16       -0.001   0.000   0.000  -0.000
 17       -0.000   0.000   0.000  -0.000
 18       -0.000   0.000   0.000  -0.000
 19       -0.001   0.000   0.000  -0.001
 20       -0.000   0.000   0.000  -0.000
 21       -0.000   0.000   0.000  -0.000
 22       -0.000   0.000   0.000  -0.000
 23       -0.000   0.000   0.000  -0.000
 24       -0.000   0.000   0.000  -0.000
 25       -0.000   0.000   0.000  -0.000
 26       -0.000   0.000   0.000  -0.000
 27       -0.000   0.000   0.000  -0.000
 28       -0.000   0.000   0.000  -0.000
 29       -0.000   0.000   0.000  -0.000
 30       -0.000   0.000   0.000  -0.000
 31       -0.000   0.000   0.000  -0.000
 32       -0.000   0.000   0.000  -0.000
 33       -0.000   0.000   0.000  -0.000
 34       -0.000   0.000   0.000  -0.000
 35       -0.000   0.000   0.000  -0.000
 36       -0.000   0.000   0.000  -0.000
 37       -0.000   0.000   0.000  -0.000
 38       -0.000   0.000   0.000  -0.000
 39       -0.000   0.000   0.000  -0.000
 40        0.001   0.017   0.000   0.018
 41        0.000   0.001   0.000   0.001
 42        0.000   0.002   0.000   0.002
 43        0.002   0.035   0.000   0.037
 44        0.000   0.007   0.000   0.008
 45        0.000   0.002   0.000   0.002
 46        0.000   0.008   0.000   0.008
 47        0.000   0.004   0.000   0.005
 48        0.000   0.001   0.000   0.001
 49        0.000   0.001   0.000   0.001
 50        0.000   0.001   0.000   0.001
 51        0.000   0.006   0.000   0.006
 52        0.000   0.001   0.000   0.001
 53        0.000   0.003   0.000   0.003
 54        0.000   0.009   0.000   0.009
 55       -0.000   0.000   0.000   0.000
 56        0.000   0.004   0.000   0.004
 57       -0.000   0.000   0.000   0.000
 58        0.000   0.000   0.000   0.000
 59        0.001   0.012   0.000   0.012
 60        0.000   0.002   0.000   0.002
 61        0.000   0.001   0.000   0.001
 62        0.000   0.005   0.000   0.005
 63        0.000   0.001   0.000   0.001
 64        0.000   0.001   0.000   0.001
 65        0.000   0.000   0.000   0.000
 66        0.000   0.000   0.000   0.000
 67        0.000   0.002   0.000   0.002
 68        0.000   0.001   0.000   0.001
 69        0.000   0.000   0.000   0.000
 70        0.000   0.001   0.000   0.001
 71        0.000   0.000   0.000   0.000
 72        0.000   0.002   0.000   0.002
 73        0.000   0.001   0.000   0.001
 74        0.000   0.000   0.000   0.001
 75        0.000   0.009   0.000   0.009
 76        0.000   0.002   0.000   0.002
 77        0.000   0.001   0.000   0.002
 78        0.000   0.007   0.000   0.007
 79        0.000   0.000   0.000   0.000
 80        0.000   0.000   0.000   0.000
 81        0.000   0.001   0.000   0.001
 82        0.000   0.000   0.000   0.000
 83        0.000   0.002   0.000   0.002
 84        0.000   0.001   0.000   0.001
 85        0.000   0.000   0.000   0.000
 86        0.000   0.000   0.000   0.000
 87        0.000   0.000   0.000   0.000
 88       -0.000  -0.002   0.000  -0.003
 89       -0.000   0.000   0.000   0.000
 90       -0.000  -0.000   0.000  -0.000
 91       -0.000   0.000   0.000  -0.000
 92        0.000   0.002   0.000   0.002
 93       -0.000  -0.000   0.000  -0.000
 94       -0.000   0.001   0.000   0.001
 95       -0.000  -0.001   0.000  -0.001
 96        0.000   0.003   0.000   0.003
 97        0.000   0.001   0.000   0.001
 98        0.000   0.001   0.000   0.001
 99        0.001   0.015   0.000   0.015
100        0.000   0.003   0.000   0.003
101        0.000   0.001   0.000   0.001
102        0.000   0.007   0.000   0.007
103        0.000   0.000   0.000   0.000
104       -0.000  -0.001   0.000  -0.001
105        0.000   0.001   0.000   0.001
106       -0.000  -0.000   0.000  -0.000
107       -0.001  -0.003   0.000  -0.004
108       -0.000   0.001   0.000   0.001
109       -0.000  -0.000   0.000  -0.000
110       -0.000  -0.001   0.000  -0.001
111       -0.000  -0.000   0.000  -0.000
112        0.000   0.001   0.000   0.001
113        0.000   0.000   0.000   0.000
114        0.000   0.000   0.000   0.000
115        0.000   0.003   0.000   0.003
116        0.000   0.001   0.000   0.001
117        0.000   0.000   0.000   0.000
118        0.000   0.001   0.000   0.001
119        0.000   0.000   0.000   0.000
120        0.000   0.003   0.000   0.003
121        0.000   0.001   0.000   0.001
122        0.000   0.001   0.000   0.001
123        0.001   0.011   0.000   0.012
124        0.000   0.002   0.000   0.002
125       -0.000  -0.000   0.000  -0.000
126        0.001   0.017   0.000   0.018
127        0.000   0.000   0.000   0.000
128        0.000   0.000   0.000   0.000
129        0.000   0.000   0.000   0.001
130        0.000   0.000   0.000   0.000
131        0.000   0.000   0.000   0.000
132        0.000   0.001   0.000   0.001
133        0.000   0.000   0.000   0.000
134        0.000   0.000   0.000   0.000
135        0.000   0.000   0.000   0.000
136        0.000   0.001   0.000   0.001
137        0.000   0.000   0.000   0.000
138        0.000   0.000   0.000   0.000
139        0.000   0.000   0.000   0.000
140        0.000   0.000   0.000   0.000
141        0.000   0.001   0.000   0.001
142        0.000   0.000   0.000   0.000
143        0.000   0.000   0.000   0.000
144        0.000   0.000   0.000   0.000
145        0.000   0.000   0.000   0.000
146        0.000   0.000   0.000   0.000
147        0.000   0.002   0.000   0.002
148        0.000   0.001   0.000   0.001
149        0.000   0.000   0.000   0.000
150        0.000   0.002   0.000   0.002
151        0.000   0.000   0.000   0.000
152        0.000   0.002   0.000   0.002
153        0.000   0.002   0.000   0.002
154        0.000   0.000   0.000   0.001
155       -0.000   0.005   0.000   0.005
156        0.000   0.009   0.000   0.010
157        0.000   0.001   0.000   0.001
158        0.000   0.001   0.000   0.001
159        0.000   0.002   0.000   0.002
160       -0.000  -0.000   0.000  -0.000
161        0.000   0.000   0.000   0.000
162       -0.000  -0.000   0.000  -0.000
163        0.000   0.001   0.000   0.001
164        0.000   0.001   0.000   0.001
165       -0.000  -0.000   0.000  -0.000
166        0.000   0.000   0.000   0.000
167       -0.000  -0.000   0.000  -0.000
168        0.000   0.002   0.000   0.002
169        0.000   0.000   0.000   0.001
170        0.000   0.000   0.000   0.000
171        0.000   0.007   0.000   0.007
172        0.000   0.002   0.000   0.002
173        0.000   0.004   0.000   0.005
174        0.002   0.013   0.000   0.016
175        0.000   0.000   0.000   0.000
176       -0.000  -0.000   0.000  -0.000
177        0.000   0.001   0.000   0.001
178        0.000   0.000   0.000   0.000
179        0.000   0.001   0.000   0.001
180        0.000   0.001   0.000   0.001
181        0.000  -0.000   0.000  -0.000
182       -0.000   0.000   0.000   0.000
183        0.000   0.000   0.000   0.000
184        0.000   0.002   0.000   0.002
185        0.000   0.000   0.000   0.000
186        0.000   0.000   0.000   0.000
187       -0.000  -0.000   0.000  -0.000
188        0.000   0.000   0.000   0.000
189        0.000   0.001   0.000   0.001
190       -0.000  -0.000   0.000  -0.000
191        0.000   0.001   0.000   0.001
192       -0.000   0.000   0.000   0.000
193       -0.000  -0.000   0.000  -0.000
194       -0.000  -0.000   0.000  -0.000
195        0.000   0.001   0.000   0.001
196        0.000   0.000   0.000   0.000
197       -0.000  -0.000   0.000  -0.000
198       -0.000  -0.000   0.000  -0.000
199        0.000   0.000   0.000   0.000
200       -0.000  -0.000   0.000  -0.000
201        0.000   0.001   0.000   0.001
202        0.000   0.000   0.000   0.000
203        0.000   0.015   0.000   0.015
204        0.000   0.009   0.000   0.009
205        0.000   0.000   0.000   0.000
206        0.000   0.000   0.000   0.001
207        0.000   0.001   0.000   0.001
208       -0.000  -0.000   0.000  -0.000
209       -0.000   0.000   0.000   0.000
210       -0.000   0.000   0.000   0.000
211        0.014   1.117   0.000   1.131
------------------------------------------------
tot        0.013   1.431   0.017   1.461
 
    FORLOC:  cpu time    0.2174: real time    0.2173
    FORNL :  cpu time   12.1469: real time   12.1489
    STRESS:  cpu time   18.0056: real time   18.0086
    FORCOR:  cpu time    0.7486: real time    0.7488
    OFIELD:  cpu time    0.0017: real time    0.0017

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)  -14.35152

 E6    (eV) :    -9.7903
 E8    (eV) :    -4.5613
 % E8        : 31.78
    FORVDW:  cpu time    1.6004: real time    1.6006

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   552.33270   552.33270   552.33270
  Ewald   19037.24501 16075.02091 15198.12783    37.87261   -79.98071   442.98875
  Hartree 31108.52829 28323.69376 27241.46614   -98.00796   -92.36565   243.81973
  E(xc)   -3561.69575 -3562.76395 -3561.27041     0.79762     0.07762     0.93894
  Local  -60973.89133-55258.31872-53273.65692    77.29577   182.49911  -666.28552
  n-local -1320.75526 -1318.39271 -1322.20290    -2.34641    -0.76373    -1.95526
  augment   165.91412   167.30959   167.17739    -0.36395    -0.80937    -0.53527
  Kinetic 14999.65096 15027.40997 15005.70798   -15.05829    -8.63603   -18.48899
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -6.79125    -6.75308    -6.70735     0.04295    -0.02802     0.03136
  -------------------------------------------------------------------------------------
  Total       0.53749    -0.46152     0.97446     0.23235    -0.00678     0.51373
  in kB       0.12706    -0.10910     0.23035     0.05492    -0.00160     0.12144
  external pressure =        0.08 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     6777.69
      direct lattice vectors                 reciprocal lattice vectors
    18.969100000  0.000000000  0.000000000     0.052717314  0.000032571  0.000028793
    -0.011628180 18.820496408  0.000000000     0.000000000  0.053133561 -0.000008792
    -0.010371114  0.003141375 18.984696907     0.000000000  0.000000000  0.052674004

  length of vectors
    18.969100000 18.820500000 18.984700000     0.052717332  0.053133562  0.052674004


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.156E+02 -.254E+02 0.314E+03   0.148E+02 0.242E+02 -.309E+03   0.774E+00 0.114E+01 -.475E+01
   0.350E+03 -.889E+02 0.177E+02   -.345E+03 0.856E+02 -.163E+02   -.502E+01 0.324E+01 -.140E+01
   -.133E+02 0.319E+03 -.202E+02   0.125E+02 -.315E+03 0.188E+02   0.716E+00 -.476E+01 0.139E+01
   0.112E+03 -.432E+01 -.156E+02   -.111E+03 0.435E+01 0.161E+02   -.161E+01 -.280E-01 -.632E+00
   -.110E+03 -.557E+01 -.151E+02   0.109E+03 0.560E+01 0.152E+02   0.154E+01 -.346E-01 -.129E+00
   -.162E+02 -.117E+03 -.969E+00   0.163E+02 0.116E+03 0.100E+01   -.982E-01 0.164E+01 -.437E-01
   -.183E+01 -.133E+02 0.113E+03   0.184E+01 0.139E+02 -.111E+03   -.982E-02 -.727E+00 -.157E+01
   -.105E+01 -.133E+02 -.110E+03   0.114E+01 0.135E+02 0.109E+03   -.111E+00 -.136E+00 0.150E+01
   -.905E+00 0.111E+03 -.162E+02   0.856E+00 -.110E+03 0.168E+02   0.640E-01 -.153E+01 -.622E+00
   -.263E+01 -.113E+03 -.144E+02   0.267E+01 0.112E+03 0.145E+02   -.469E-01 0.150E+01 -.174E+00
   0.110E+03 -.144E+02 -.281E+01   -.109E+03 0.148E+02 0.272E+01   -.155E+01 -.534E+00 0.107E+00
   -.108E+03 -.138E+02 -.189E+01   0.107E+03 0.140E+02 0.192E+01   0.150E+01 -.168E+00 -.417E-01
   -.169E+02 -.196E+02 -.116E+03   0.170E+02 0.195E+02 0.115E+03   -.395E-01 0.144E+00 0.102E+01
   -.176E+02 -.162E+02 0.117E+03   0.181E+02 0.161E+02 -.116E+03   -.495E+00 0.803E-01 -.120E+01
   -.631E+02 0.582E+03 0.396E+02   0.644E+02 -.584E+03 -.386E+02   -.136E+01 0.206E+01 -.102E+01
   -.444E+02 0.469E+02 -.439E+02   0.495E+02 -.493E+02 0.461E+02   -.504E+01 0.233E+01 -.221E+01
   0.414E+02 -.466E+02 0.501E+02   -.463E+02 0.490E+02 -.526E+02   0.484E+01 -.246E+01 0.247E+01
   0.408E+02 -.478E+02 -.480E+02   -.456E+02 0.503E+02 0.505E+02   0.481E+01 -.250E+01 -.249E+01
   -.445E+02 0.450E+02 0.452E+02   0.495E+02 -.473E+02 -.475E+02   -.498E+01 0.235E+01 0.234E+01
   0.442E+02 0.486E+02 0.480E+02   -.490E+02 -.511E+02 -.504E+02   0.487E+01 0.248E+01 0.239E+01
   -.420E+02 -.459E+02 -.460E+02   0.470E+02 0.483E+02 0.483E+02   -.496E+01 -.236E+01 -.231E+01
   -.425E+02 -.450E+02 0.480E+02   0.475E+02 0.473E+02 -.504E+02   -.498E+01 -.234E+01 0.233E+01
   0.438E+02 0.499E+02 -.460E+02   -.488E+02 -.524E+02 0.483E+02   0.495E+01 0.244E+01 -.222E+01
   -.456E+02 -.421E+02 0.507E+02   0.479E+02 0.471E+02 -.531E+02   -.232E+01 -.492E+01 0.247E+01
   0.490E+02 0.398E+02 -.476E+02   -.514E+02 -.446E+02 0.500E+02   0.248E+01 0.483E+01 -.247E+01
   -.459E+02 0.397E+02 -.485E+02   0.484E+02 -.446E+02 0.509E+02   -.247E+01 0.483E+01 -.245E+01
   0.447E+02 -.438E+02 0.472E+02   -.471E+02 0.487E+02 -.496E+02   0.240E+01 -.492E+01 0.241E+01
   0.469E+02 0.420E+02 0.488E+02   -.494E+02 -.468E+02 -.513E+02   0.245E+01 0.484E+01 0.249E+01
   -.469E+02 -.413E+02 -.505E+02   0.493E+02 0.462E+02 0.530E+02   -.232E+01 -.490E+01 -.248E+01
   0.463E+02 -.424E+02 -.482E+02   -.487E+02 0.474E+02 0.506E+02   0.240E+01 -.494E+01 -.239E+01
   -.443E+02 0.411E+02 0.503E+02   0.467E+02 -.460E+02 -.527E+02   -.239E+01 0.488E+01 0.245E+01
   0.476E+02 -.454E+02 -.413E+02   -.500E+02 0.477E+02 0.463E+02   0.244E+01 -.231E+01 -.494E+01
   -.401E+02 0.500E+02 0.401E+02   0.425E+02 -.523E+02 -.450E+02   -.242E+01 0.226E+01 0.497E+01
   -.458E+02 -.472E+02 0.408E+02   0.483E+02 0.496E+02 -.457E+02   -.247E+01 -.244E+01 0.486E+01
   0.407E+02 0.471E+02 -.400E+02   -.432E+02 -.495E+02 0.450E+02   0.246E+01 0.240E+01 -.491E+01
   0.421E+02 0.500E+02 0.399E+02   -.447E+02 -.524E+02 -.447E+02   0.258E+01 0.248E+01 0.479E+01
   -.447E+02 -.461E+02 -.412E+02   0.471E+02 0.484E+02 0.461E+02   -.237E+01 -.231E+01 -.496E+01
   -.395E+02 0.490E+02 -.397E+02   0.418E+02 -.512E+02 0.447E+02   -.234E+01 0.224E+01 -.503E+01
   0.481E+02 -.455E+02 0.419E+02   -.506E+02 0.479E+02 -.468E+02   0.247E+01 -.236E+01 0.489E+01
   -.444E+02 0.120E+03 -.109E+03   0.464E+02 -.121E+03 0.109E+03   -.206E+01 0.108E+01 -.818E+00
   0.388E+02 -.112E+03 0.127E+03   -.408E+02 0.113E+03 -.128E+03   0.195E+01 -.943E+00 0.109E+01
   0.386E+02 -.114E+03 -.116E+03   -.405E+02 0.115E+03 0.117E+03   0.191E+01 -.104E+01 -.105E+01
   -.470E+02 0.111E+03 0.114E+03   0.490E+02 -.112E+03 -.115E+03   -.208E+01 0.983E+00 0.927E+00
   0.476E+02 0.124E+03 0.124E+03   -.497E+02 -.125E+03 -.125E+03   0.203E+01 0.103E+01 0.932E+00
   -.330E+02 -.114E+03 -.114E+03   0.351E+02 0.115E+03 0.115E+03   -.201E+01 -.972E+00 -.946E+00
   -.359E+02 -.108E+03 0.122E+03   0.379E+02 0.109E+03 -.123E+03   -.201E+01 -.874E+00 0.105E+01
   0.450E+02 0.131E+03 -.118E+03   -.470E+02 -.132E+03 0.118E+03   0.200E+01 0.105E+01 -.783E+00
   -.107E+03 -.322E+02 0.133E+03   0.108E+03 0.342E+02 -.134E+03   -.919E+00 -.206E+01 0.108E+01
   0.123E+03 0.343E+02 -.115E+03   -.124E+03 -.363E+02 0.116E+03   0.113E+01 0.197E+01 -.934E+00
   -.109E+03 0.357E+02 -.117E+03   0.110E+03 -.376E+02 0.118E+03   -.107E+01 0.192E+01 -.101E+01
   0.106E+03 -.421E+02 0.119E+03   -.107E+03 0.443E+02 -.120E+03   0.100E+01 -.219E+01 0.107E+01
   0.117E+03 0.404E+02 0.123E+03   -.118E+03 -.425E+02 -.124E+03   0.104E+01 0.205E+01 0.103E+01
   -.114E+03 -.235E+02 -.134E+03   0.115E+03 0.255E+02 0.134E+03   -.104E+01 -.200E+01 -.911E+00
   0.110E+03 -.343E+02 -.118E+03   -.112E+03 0.364E+02 0.118E+03   0.111E+01 -.210E+01 -.933E+00
   -.106E+03 0.376E+02 0.128E+03   0.107E+03 -.396E+02 -.129E+03   -.953E+00 0.199E+01 0.106E+01
   0.120E+03 -.110E+03 -.305E+02   -.121E+03 0.111E+03 0.326E+02   0.114E+01 -.873E+00 -.206E+01
   -.974E+02 0.131E+03 0.276E+02   0.985E+02 -.132E+03 -.298E+02   -.104E+01 0.922E+00 0.210E+01
   -.108E+03 -.113E+03 0.357E+02   0.109E+03 0.114E+03 -.376E+02   -.109E+01 -.101E+01 0.198E+01
   0.987E+02 0.114E+03 -.296E+02   -.998E+02 -.115E+03 0.318E+02   0.104E+01 0.112E+01 -.220E+01
   0.103E+03 0.124E+03 0.328E+02   -.104E+03 -.125E+03 -.349E+02   0.114E+01 0.111E+01 0.214E+01
   -.110E+03 -.114E+03 -.285E+02   0.111E+03 0.115E+03 0.306E+02   -.102E+01 -.919E+00 -.204E+01
   -.949E+02 0.124E+03 -.235E+02   0.958E+02 -.125E+03 0.256E+02   -.933E+00 0.102E+01 -.214E+01
   0.121E+03 -.111E+03 0.380E+02   -.122E+03 0.112E+03 -.400E+02   0.115E+01 -.903E+00 0.201E+01
   0.146E+03 0.152E+03 0.581E+02   -.148E+03 -.153E+03 -.608E+02   0.179E+01 0.181E+01 0.280E+01
   -.125E+03 -.126E+03 -.587E+02   0.127E+03 0.127E+03 0.613E+02   -.138E+01 -.132E+01 -.258E+01
   -.135E+03 -.136E+03 0.634E+02   0.136E+03 0.137E+03 -.661E+02   -.143E+01 -.137E+01 0.278E+01
   0.126E+03 0.129E+03 -.660E+02   -.127E+03 -.131E+03 0.685E+02   0.147E+01 0.149E+01 -.250E+01
   -.125E+03 0.140E+03 -.550E+02   0.126E+03 -.142E+03 0.576E+02   -.148E+01 0.158E+01 -.261E+01
   0.146E+03 -.145E+03 0.604E+02   -.148E+03 0.147E+03 -.631E+02   0.177E+01 -.175E+01 0.268E+01
   0.134E+03 -.127E+03 -.596E+02   -.135E+03 0.128E+03 0.622E+02   0.147E+01 -.138E+01 -.262E+01
   -.141E+03 0.157E+03 0.509E+02   0.143E+03 -.159E+03 -.534E+02   -.191E+01 0.202E+01 0.251E+01
   0.770E+02 0.143E+03 0.182E+03   -.795E+02 -.144E+03 -.184E+03   0.257E+01 0.174E+01 0.190E+01
   -.646E+02 -.132E+03 -.130E+03   0.669E+02 0.133E+03 0.131E+03   -.240E+01 -.124E+01 -.128E+01
   0.720E+02 -.142E+03 -.140E+03   -.745E+02 0.143E+03 0.141E+03   0.261E+01 -.130E+01 -.133E+01
   -.877E+02 0.119E+03 0.153E+03   0.900E+02 -.121E+03 -.155E+03   -.238E+01 0.140E+01 0.150E+01
   -.630E+02 -.131E+03 0.142E+03   0.654E+02 0.133E+03 -.143E+03   -.244E+01 -.133E+01 0.142E+01
   0.776E+02 0.147E+03 -.173E+03   -.796E+02 -.149E+03 0.174E+03   0.208E+01 0.185E+01 -.163E+01
   -.864E+02 0.128E+03 -.151E+03   0.887E+02 -.129E+03 0.152E+03   -.237E+01 0.150E+01 -.140E+01
   0.692E+02 -.146E+03 0.153E+03   -.717E+02 0.148E+03 -.154E+03   0.251E+01 -.163E+01 0.166E+01
   0.151E+03 0.609E+02 0.154E+03   -.153E+03 -.636E+02 -.156E+03   0.188E+01 0.277E+01 0.186E+01
   -.119E+03 -.528E+02 -.131E+03   0.121E+03 0.553E+02 0.133E+03   -.145E+01 -.253E+01 -.146E+01
   -.133E+03 0.666E+02 -.137E+03   0.135E+03 -.693E+02 0.139E+03   -.146E+01 0.274E+01 -.144E+01
   0.122E+03 -.654E+02 0.134E+03   -.123E+03 0.678E+02 -.136E+03   0.146E+01 -.245E+01 0.148E+01
   0.127E+03 -.573E+02 -.128E+03   -.128E+03 0.598E+02 0.129E+03   0.147E+01 -.253E+01 -.141E+01
   -.142E+03 0.635E+02 0.149E+03   0.143E+03 -.661E+02 -.151E+03   -.181E+01 0.265E+01 0.176E+01
   -.119E+03 -.560E+02 0.141E+03   0.121E+03 0.585E+02 -.142E+03   -.145E+01 -.257E+01 0.154E+01
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 -----------------------------------------------------------------------------------------------
   0.108E+02 -.380E+00 0.182E+02   0.181E-12 0.227E-12 -.213E-12   -.108E+02 0.384E+00 -.182E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     18.59877     18.50935      6.95809         0.002693     -0.002021      0.000178
      6.96798     18.43208     18.72209         0.002117     -0.012734     -0.006246
     18.66121      6.86521     18.62624        -0.001359      0.001540      0.000459
     16.40876      0.05424      9.54068         0.001624      0.000113     -0.000254
      2.61027      0.07456      9.56867         0.000510      0.000662      0.000220
      9.55962      2.57919      0.06399        -0.002559     -0.001396     -0.000755
      0.01077      9.42870     16.45225        -0.000157      0.002633     -0.000390
      0.03985      9.48348      2.63286        -0.001082      0.002364     -0.001266
     18.95293     16.29846      9.52789         0.000680     -0.000906      0.000594
      0.04761      2.66097      9.57852        -0.001465     -0.000312     -0.001320
     16.40587      9.46197      0.03094        -0.000102      0.001870     -0.000512
      2.63520      9.49791      0.05796        -0.000996      0.000106     -0.000859
      9.53138      0.05444      2.64725         0.000768     -0.000143     -0.003332
      9.50525     18.80928     16.48897         0.000550     -0.002807      0.005420
      9.42062     15.83196      0.05842         0.000033     -0.018488      0.006237
     16.89340     13.72675      5.15021        -0.003047     -0.003383      0.005582
      2.07050      5.07854     13.98497        -0.007306     -0.004671      0.005549
      1.97496      5.00530      5.04140        -0.002172     -0.001120     -0.000634
     16.90619     13.73555     13.84341        -0.001065      0.006036      0.002250
      2.11344     13.61418     13.73122        -0.000888      0.003413      0.001392
     17.04936      5.04546      5.07098         0.004109     -0.002826     -0.003675
     16.85894      5.12420     13.86390         0.001355      0.000612     -0.002779
      2.03759     13.77464      5.18536        -0.002985      0.004290     -0.004273
      5.12677     16.70192     13.70260         0.001606      0.000386      0.002547
     13.94097      2.04990      5.15227         0.000012     -0.001320     -0.004380
      5.01564      1.94165      5.03269         0.000391      0.003913      0.002941
     13.83370     16.76657     13.81013         0.002959      0.005204      0.006868
     13.76192      2.12150     13.78474         0.002061      0.003082      0.002645
      5.07616     16.83868      5.27793        -0.001551      0.004249     -0.005455
     13.80657     16.74395      5.22961         0.000179     -0.000751      0.007102
      5.09153      2.00124     13.99038        -0.005402     -0.000342      0.001234
     13.77927      5.11687     16.88931        -0.001135      0.000821     -0.000104
      5.12387     13.84572      2.17331        -0.003401      0.004149     -0.003272
      5.01001      4.98486      1.97506         0.000255      0.003792      0.000316
     13.82328     13.71167     16.86219         0.004174      0.005745      0.005452
     13.72457     13.65463      2.22030         0.003126      0.007569      0.000128
      5.06774      5.00416     17.09045        -0.002359     -0.002509      0.002217
      5.12340     13.71665     16.81911        -0.000035      0.002528     -0.000747
     13.94822      5.06206      2.06833         0.003970     -0.002582     -0.002681
     15.97486     14.14977      4.74509        -0.001753     -0.002811      0.006120
      2.95274      4.62492     14.43496        -0.004592     -0.006663      0.004234
      2.85487      4.55035      4.58812         0.000489      0.000765     -0.000388
     15.99986     14.16351     14.27096         0.005107      0.003222      0.002171
      3.00328     14.06637     14.16785         0.005071      0.005392      0.001417
     16.14004      4.61724      4.65092         0.005086     -0.002259     -0.002230
     15.95177      4.69488     14.28709        -0.002432     -0.002650      0.000622
      2.94329     14.21904      4.77426         0.000319      0.003322     -0.005326
      4.70128     15.80564     14.15188         0.001732      0.003605      0.001311
     14.39135      2.93141      4.69703         0.003722     -0.003824     -0.005656
      4.56558      2.82671      4.58391         0.002309      0.002427      0.004520
     14.27252     15.87159     14.24907         0.002844      0.003717      0.003958
     14.20870      3.00472     14.24039        -0.004757     -0.002224     -0.002418
      4.65619     15.93982      4.82840        -0.004460      0.004822     -0.008185
     14.24155     15.84703      4.79101         0.000544      0.000150      0.006169
      4.65275      2.89306     14.43696        -0.003211     -0.005761      0.001324
     14.22007      4.69196     15.98842         0.001168     -0.001520     -0.000392
      4.67959     14.25822      3.07845        -0.003912      0.004979     -0.008300
      4.56232      4.54001      2.86297        -0.003556      0.002707      0.002590
     14.26983     14.14817     15.96980         0.002895      0.003130      0.006158
     14.19430     14.10710      3.09319        -0.001150     -0.000894     -0.000340
      4.63962      4.58409     16.18096        -0.004123     -0.004313      0.003462
      4.69554     14.12568     15.90479         0.003615      0.001055      0.004257
     14.39678      4.62666      2.96057         0.005506     -0.002208     -0.003720
     16.03457     15.92428      6.48354        -0.001296     -0.003318      0.004904
      2.93027      2.91384     12.64349        -0.001470     -0.003913      0.004595
      2.83732      2.83513      6.37591        -0.001830      0.002913      0.000487
     16.04814     15.93547     12.53162         0.000591      0.004442      0.002817
      2.95497     15.82782     12.41511         0.001246      0.003580      0.001365
     16.19939      2.86877      6.40072         0.002225      0.000138     -0.004055
     15.99171      2.97780     12.50562        -0.000781     -0.002850      0.000153
      2.83311     16.02604      6.47785        -0.000406      0.002734     -0.003261
      6.40322     15.91512     15.94919         0.003236      0.001172     -0.004558
     12.60107      2.92161      2.97156         0.000957     -0.000839     -0.003045
      6.34172      2.81986      2.83889         0.001215      0.001344      0.001003
     12.52814     15.90428     16.00683         0.004319      0.005023     -0.002381
     12.45401      2.96134     16.00578         0.001563     -0.001894     -0.000762
      6.33731     16.10413      3.03231        -0.000969      0.003375     -0.002619
     12.44281     15.87067      3.11049         0.003390      0.007682     -0.000254
      6.35989      2.80663     16.24438        -0.003464     -0.000685      0.000635
     16.01310      6.40221     16.08261        -0.001009      0.005320      0.001652
      2.94147     12.48877      2.99959        -0.001487      0.003799     -0.003621
      2.83202      6.31542      2.84561        -0.002937      0.003812     -0.001034
     16.05222     12.42793     16.04878         0.002664      0.005198     -0.000263
     15.99085     12.39217      3.00108        -0.001699     -0.000716      0.001242
      2.87204      6.32047     16.24221        -0.004352     -0.004237      0.000530
      2.95700     12.36491     15.97868         0.000088     -0.000673      0.002572
     16.20291      6.32491      2.86019         0.002428     -0.002448     -0.000679
     15.40540     15.29036      5.32823        -0.000652      0.000085      0.009555
      3.52701      3.48840     13.84960        -0.007858     -0.000875      0.001657
      3.42643      3.40631      5.16234        -0.000664      0.001483      0.001591
     15.42306     15.30747     13.69107         0.000323      0.005943      0.007545
      3.56913     15.20864     13.58382        -0.002742      0.000634      0.001958
     15.55808      3.48723      5.24032         0.003093     -0.002057     -0.003991
     15.36643      3.56997     13.68794         0.004002      0.005106     -0.001786
      3.49857     15.36193      5.36239        -0.002139      0.003937     -0.003836
      5.26095     15.26576     15.31349         0.001026      0.002176     -0.000526
     13.80709      3.50390      3.55804         0.001361     -0.002257     -0.005889
      5.13597      3.39673      3.43571         0.001589      0.002993     -0.000925
     13.69646     15.29483     15.39079         0.003049      0.008807      0.005900
     13.63582      3.56405     15.39200        -0.001471      0.002790      0.002172
      5.23152     15.40003      3.67385        -0.002372      0.007083     -0.005035
     13.63491     15.25504      3.67455         0.001138      0.006077     -0.000400
      5.20742      3.44032     15.60237        -0.001402     -0.000077      0.003860
     15.37774      5.25376     15.43703         0.001558     -0.001036     -0.000643
      3.54059     13.66077      3.63447        -0.006391      0.003559     -0.001755
      3.42257      5.11598      3.43839        -0.001090     -0.001639     -0.002140
     15.42334     13.58599     15.41448         0.003743      0.006711      0.004780
     15.36849     13.55891      3.62428        -0.001104     -0.001395      0.000459
      3.50577      5.16820     15.60192        -0.006047     -0.001214      0.004607
      3.56728     13.52570     15.33196        -0.003508      0.003659     -0.001877
     15.56263      5.17948      3.50463         0.002703     -0.000392     -0.005712
     16.44608     17.30982      8.04182         0.001793     -0.001903      0.003564
      2.55729      1.62134     11.00688        -0.001693     -0.002290      0.000245
      2.50537      1.58276      8.05671         0.000716      0.001289      0.001122
     16.44517     17.30153     10.96227         0.001644      0.000743      0.002969
      2.55160     17.23303     10.88195         0.001124      0.001378      0.000240
     16.70974      1.46853      7.91728         0.001648     -0.001259     -0.000296
     16.39059      1.68650     10.87327         0.000430     -0.001021      0.000885
      2.44312     17.42550      8.02275         0.001721     -0.000291     -0.000631
      7.86967     16.38884     17.40333         0.015713     -0.016300     -0.000765
     10.98021      2.57619      1.65187        -0.000825     -0.000851     -0.002456
      8.02243      2.54471      1.57326        -0.002881     -0.002491      0.002918
     10.95128     16.26169     17.37014        -0.004859     -0.007295      0.007821
     10.88821      2.58777     17.38565         0.001152     -0.001390      0.000662
      7.59028     16.89331      1.50870         0.012305     -0.012827     -0.004631
     10.78911     16.26059      1.85483         0.020793      0.008563     -0.018454
      7.98334      2.47519     17.57035        -0.000017     -0.000252     -0.003250
     17.41975      7.92817     16.54718        -0.001298      0.003867     -0.004520
      1.60510     10.89959      2.57942        -0.002344      0.003035     -0.001782
      1.54699      7.97023      2.51395        -0.003122      0.000941     -0.001112
     17.40807     10.85336     16.46663         0.001210      0.003240      0.001039
     17.37217     10.83548      2.59687        -0.000920      0.002937     -0.001661
      1.44383      7.81058     16.75554        -0.002180      0.002278      0.000780
      1.64060     10.76102     16.40917         0.000577      0.002619      0.000065
     17.53229      7.93928      2.50298        -0.001004      0.003539      0.001957
     17.41045     16.35741     10.96689         0.000961     -0.000754      0.002958
      1.56226      2.54614      8.05019        -0.000214     -0.000448      0.001604
      1.61527      2.58772     11.01253        -0.003232     -0.001927      0.000156
     17.38735     16.33534      8.06645         0.004415     -0.001688      0.005497
     17.53004      2.53846      8.02305        -0.001268     -0.000383     -0.000741
      1.63368     16.24475     10.81500        -0.000964      0.000872      0.002522
      1.35874     16.63196      7.88272         0.003128     -0.002752      0.003395
     17.36999      2.61551     10.93360        -0.000089      0.000087     -0.000440
     16.70677      7.82445      1.43937         0.000244      0.003159      0.000267
      2.56157     10.83618     17.39356         0.000179      0.000426     -0.001104
      2.51882      7.94254     17.56531        -0.000426     -0.000374     -0.000072
     16.38745     10.78981      1.67239        -0.000461      0.002635     -0.001933
      2.56636     10.91370      1.63245        -0.002620      0.001528     -0.002460
     16.41518      7.97349     17.45664         0.000756     -0.001262     -0.001047
     16.46709     10.87958     17.43469         0.001312      0.001144     -0.000498
      2.50069      7.97180      1.56142        -0.001001     -0.000267     -0.001947
      7.95792     17.42323      2.69259        -0.000301     -0.005279     -0.003906
     10.83736      1.65141     16.41026         0.002342     -0.004548      0.001430
      7.86647      1.39880     16.76134         0.001203      0.000343     -0.001834
     10.88987     17.26693      2.74347         0.005711      0.001464     -0.010272
     10.94313     17.24431     16.43900         0.003279     -0.001140      0.010406
      8.00460      1.55265      2.48416        -0.000866      0.002737      0.003791
     10.95663      1.63427      2.61904         0.001782      0.000734     -0.001972
      7.99895     17.25540     16.37024         0.002990     -0.004857      0.001818
     15.59362     17.07182      7.05414         0.003133     -0.004141      0.008655
      3.38971      1.80609     12.01795        -0.005646     -0.004426      0.003338
      3.31084      1.74023      7.01578        -0.001351      0.002670      0.000601
     15.58284     17.05727     11.93271         0.003130      0.005538      0.003196
      3.38715     16.99118     11.87336         0.002758      0.003042      0.002209
     15.86991      1.65718      6.89927         0.002288     -0.003957     -0.002767
     15.51997      1.89441     11.84792         0.001389     -0.002465      0.000612
      3.37183     17.06972      7.16028        -0.000957      0.003882     -0.004524
      6.87868     15.54533     17.15921         0.012673     -0.018013     -0.001743
     12.00078      3.39159      1.85329         0.001031      0.000154     -0.005133
      6.98831      3.34805      1.77149         0.000836     -0.002241      0.001523
     11.92736     15.41705     17.12018         0.003444     -0.010771      0.006277
     11.88883      3.41478     17.15057        -0.001052      0.000383      0.001016
      6.56698     16.05799      1.70435         0.008031     -0.011902     -0.006489
     11.74620     15.37629      2.06303         0.018483      0.010344     -0.018020
      7.05566      3.36283     17.26874        -0.000195     -0.003296      0.000181
     17.18679      6.94718     15.68290        -0.004017      0.003638     -0.006536
      1.82014     11.87574      3.44455        -0.003401      0.005600     -0.005875
      1.73120      6.93985      3.32610        -0.000121      0.001410     -0.000302
     17.16783     11.81402     15.58979         0.003968      0.005655      0.002314
     17.14287     11.82858      3.43617         0.002058      0.000305     -0.000806
      1.64708      6.79107     15.91991        -0.006151     -0.001972      0.001872
      1.86872     11.70961     15.51453        -0.001414      0.004595      0.001505
     17.23936      7.01615      3.39823         0.001104      0.000891     -0.000913
     17.18182     15.49313     11.93973         0.001545      0.002552      0.004428
      1.74730      3.33894      7.00384        -0.002064     -0.000510      0.001070
      1.82971      3.40727     12.02860        -0.007392     -0.003447      0.003914
     17.14984     15.46367      7.09807         0.002083     -0.004769      0.006052
     17.23226      3.42095      7.08823         0.000123     -0.003848     -0.001219
      1.86662     15.35604     11.76731         0.000091      0.002290      0.005548
      1.58571     15.74640      6.90959         0.002182     -0.000405      0.001014
     17.13881      3.43222     11.94623        -0.000131      0.000203      0.000215
     15.86680      6.80926      1.64414         0.002379     -0.000109     -0.003620
      3.39401     11.83107     17.14368         0.000855      0.002760      0.001718
      3.41831      7.02537     17.26575        -0.005352     -0.001787      0.003028
     15.51462     11.75621      1.90624        -0.004552      0.002779     -0.004665
      3.41277     11.90046      1.87572        -0.003660      0.005166     -0.005486
     15.53056      7.02698     17.18576         0.002922     -0.000833     -0.001870
     15.60977     11.85587     17.19315        -0.000192      0.004985      0.002220
      3.31356      6.94119      1.74579        -0.002669      0.001106      0.001716
      7.19300     16.95025      3.65987        -0.002307      0.004025     -0.013503
     11.80909      1.86805     15.53813         0.001293     -0.003777      0.002054
      6.84611      1.58780     15.92338         0.000553     -0.002714     -0.000152
     11.92042     17.04549      3.54050        -0.005040      0.004083     -0.004349
     11.92332     17.03964     15.57689         0.004775      0.002343      0.018674
      6.95709      1.70073      3.28454         0.003768      0.004669      0.004819
     11.96217      1.83233      3.45554         0.000272      0.000269     -0.007083
      7.08432     16.97858     15.45202         0.001960      0.000691      0.008457
      0.01149      0.06616      9.65273         0.001155     -0.000656     -0.002016
      9.69073      0.06934      0.05323        -0.007258      0.000806      0.001489
      0.02343      9.55622      0.03631        -0.001029      0.002299     -0.002137
      9.37284     13.80265      0.86936        -0.069811     -0.068800     -0.023575
 -----------------------------------------------------------------------------------
    total drift:                               -0.001706      0.004326     -0.007912


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1580.16680149 eV

  energy  without entropy=    -1580.16281136  energy(sigma->0) =    -1580.16480642
 


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


    POTLOK:  cpu time    0.6574: real time    0.6614


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


 stress matrix after NEB project (eV)
      0.53749      0.23235      0.51373
      0.23235     -0.46152     -0.00678
      0.51373     -0.00678      0.97446
  FORCES: max atom, RMS     0.100811    0.009898
  FORCE total and by dimension    0.143770    0.069811
  Stress total and by dimension    1.444768    0.974456
 writing wavefunctions
     LOOP+:  cpu time 1195.7102: real time 1196.3203
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.026   5.964   0.000   5.989
  2        0.033   5.970   0.000   6.003
  3        0.025   5.964   0.000   5.989
  4        0.142   0.146   0.052   0.340
  5        0.143   0.150   0.053   0.346
  6        0.141   0.148   0.053   0.342
  7        0.141   0.146   0.052   0.339
  8        0.143   0.149   0.053   0.346
  9        0.144   0.150   0.054   0.348
 10        0.141   0.145   0.051   0.337
 11        0.141   0.145   0.051   0.338
 12        0.142   0.147   0.052   0.341
 13        0.143   0.149   0.053   0.344
 14        0.140   0.144   0.051   0.334
 15        0.332   0.271   9.617  10.221
 16        0.637   0.048   0.000   0.685
 17        0.638   0.048   0.000   0.686
 18        0.637   0.048   0.000   0.685
 19        0.636   0.048   0.000   0.684
 20        0.637   0.048   0.000   0.685
 21        0.637   0.048   0.000   0.685
 22        0.637   0.048   0.000   0.686
 23        0.638   0.048   0.000   0.686
 24        0.637   0.048   0.000   0.685
 25        0.637   0.048   0.000   0.685
 26        0.637   0.048   0.000   0.685
 27        0.637   0.048   0.000   0.685
 28        0.637   0.048   0.000   0.685
 29        0.638   0.048   0.000   0.686
 30        0.637   0.048   0.000   0.685
 31        0.637   0.048   0.000   0.685
 32        0.637   0.048   0.000   0.685
 33        0.637   0.048   0.000   0.685
 34        0.637   0.048   0.000   0.685
 35        0.636   0.048   0.000   0.684
 36        0.636   0.048   0.000   0.684
 37        0.637   0.048   0.000   0.685
 38        0.637   0.048   0.000   0.685
 39        0.637   0.048   0.000   0.685
 40        0.870   1.766   0.000   2.635
 41        0.870   1.770   0.000   2.640
 42        0.869   1.771   0.000   2.640
 43        0.870   1.759   0.000   2.629
 44        0.869   1.768   0.000   2.637
 45        0.870   1.771   0.000   2.641
 46        0.870   1.769   0.000   2.639
 47        0.869   1.770   0.000   2.639
 48        0.870   1.774   0.000   2.645
 49        0.869   1.769   0.000   2.638
 50        0.868   1.768   0.000   2.637
 51        0.870   1.772   0.000   2.643
 52        0.869   1.768   0.000   2.637
 53        0.871   1.773   0.000   2.644
 54        0.871   1.773   0.000   2.644
 55        0.869   1.769   0.000   2.638
 56        0.870   1.770   0.000   2.640
 57        0.870   1.769   0.000   2.639
 58        0.870   1.771   0.000   2.641
 59        0.870   1.768   0.000   2.638
 60        0.869   1.769   0.000   2.638
 61        0.870   1.770   0.000   2.640
 62        0.870   1.769   0.000   2.639
 63        0.870   1.770   0.000   2.640
 64        0.876   1.768   0.000   2.644
 65        0.873   1.773   0.000   2.646
 66        0.873   1.769   0.000   2.642
 67        0.874   1.774   0.000   2.648
 68        0.875   1.775   0.000   2.650
 69        0.875   1.767   0.000   2.642
 70        0.873   1.772   0.000   2.645
 71        0.876   1.770   0.000   2.646
 72        0.875   1.770   0.000   2.645
 73        0.873   1.776   0.000   2.649
 74        0.873   1.772   0.000   2.645
 75        0.875   1.772   0.000   2.647
 76        0.873   1.773   0.000   2.646
 77        0.876   1.774   0.000   2.649
 78        0.875   1.776   0.000   2.651
 79        0.874   1.769   0.000   2.643
 80        0.875   1.765   0.000   2.640
 81        0.874   1.773   0.000   2.647
 82        0.874   1.771   0.000   2.645
 83        0.873   1.772   0.000   2.645
 84        0.874   1.773   0.000   2.646
 85        0.875   1.768   0.000   2.643
 86        0.874   1.772   0.000   2.646
 87        0.875   1.769   0.000   2.644
 88        0.862   1.791   0.000   2.653
 89        0.862   1.783   0.000   2.645
 90        0.861   1.783   0.000   2.643
 91        0.863   1.785   0.000   2.647
 92        0.863   1.787   0.000   2.650
 93        0.861   1.786   0.000   2.648
 94        0.862   1.783   0.000   2.645
 95        0.862   1.792   0.000   2.654
 96        0.863   1.788   0.000   2.651
 97        0.862   1.782   0.000   2.644
 98        0.862   1.782   0.000   2.644
 99        0.864   1.779   0.000   2.643
100        0.862   1.781   0.000   2.643
101        0.863   1.788   0.000   2.652
102        0.864   1.784   0.000   2.648
103        0.861   1.784   0.000   2.646
104        0.861   1.788   0.000   2.650
105        0.862   1.784   0.000   2.646
106        0.862   1.786   0.000   2.648
107        0.862   1.784   0.000   2.646
108        0.862   1.782   0.000   2.644
109        0.862   1.787   0.000   2.649
110        0.862   1.785   0.000   2.647
111        0.862   1.788   0.000   2.650
112        1.266   2.575   0.000   3.841
113        1.263   2.583   0.000   3.847
114        1.266   2.579   0.000   3.845
115        1.264   2.583   0.000   3.847
116        1.265   2.583   0.000   3.848
117        1.265   2.575   0.000   3.840
118        1.262   2.583   0.000   3.846
119        1.269   2.580   0.000   3.849
120        1.265   2.561   0.000   3.827
121        1.264   2.579   0.000   3.843
122        1.266   2.576   0.000   3.842
123        1.265   2.555   0.000   3.820
124        1.265   2.577   0.000   3.842
125        1.272   2.552   0.000   3.824
126        1.266   2.557   0.000   3.823
127        1.269   2.574   0.000   3.843
128        1.265   2.576   0.000   3.842
129        1.264   2.584   0.000   3.848
130        1.266   2.580   0.000   3.845
131        1.263   2.582   0.000   3.845
132        1.264   2.580   0.000   3.845
133        1.265   2.575   0.000   3.839
134        1.262   2.585   0.000   3.847
135        1.268   2.578   0.000   3.846
136        1.264   2.584   0.000   3.849
137        1.265   2.576   0.000   3.841
138        1.263   2.581   0.000   3.844
139        1.267   2.579   0.000   3.846
140        1.268   2.574   0.000   3.842
141        1.262   2.587   0.000   3.849
142        1.265   2.577   0.000   3.842
143        1.264   2.579   0.000   3.842
144        1.265   2.573   0.000   3.838
145        1.264   2.582   0.000   3.846
146        1.268   2.575   0.000   3.843
147        1.262   2.582   0.000   3.845
148        1.263   2.582   0.000   3.846
149        1.267   2.575   0.000   3.841
150        1.264   2.582   0.000   3.846
151        1.266   2.578   0.000   3.844
152        1.268   2.578   0.000   3.846
153        1.263   2.578   0.000   3.841
154        1.265   2.571   0.000   3.837
155        1.266   2.580   0.000   3.846
156        1.265   2.574   0.000   3.839
157        1.267   2.577   0.000   3.844
158        1.264   2.579   0.000   3.843
159        1.267   2.569   0.000   3.835
160        1.280   2.560   0.000   3.841
161        1.279   2.566   0.000   3.845
162        1.279   2.565   0.000   3.843
163        1.279   2.566   0.000   3.845
164        1.280   2.569   0.000   3.848
165        1.279   2.561   0.000   3.840
166        1.279   2.565   0.000   3.844
167        1.281   2.566   0.000   3.847
168        1.282   2.565   0.000   3.847
169        1.278   2.567   0.000   3.846
170        1.279   2.564   0.000   3.843
171        1.281   2.568   0.000   3.849
172        1.279   2.568   0.000   3.847
173        1.280   2.561   0.000   3.842
174        1.280   2.567   0.000   3.847
175        1.280   2.565   0.000   3.845
176        1.280   2.560   0.000   3.840
177        1.279   2.567   0.000   3.846
178        1.279   2.566   0.000   3.844
179        1.279   2.565   0.000   3.843
180        1.279   2.567   0.000   3.846
181        1.279   2.561   0.000   3.839
182        1.278   2.565   0.000   3.844
183        1.280   2.565   0.000   3.845
184        1.279   2.566   0.000   3.845
185        1.278   2.564   0.000   3.842
186        1.278   2.566   0.000   3.844
187        1.280   2.562   0.000   3.843
188        1.280   2.563   0.000   3.843
189        1.279   2.566   0.000   3.845
190        1.279   2.561   0.000   3.840
191        1.279   2.566   0.000   3.845
192        1.279   2.560   0.000   3.839
193        1.279   2.567   0.000   3.846
194        1.280   2.563   0.000   3.844
195        1.279   2.564   0.000   3.843
196        1.279   2.565   0.000   3.844
197        1.280   2.560   0.000   3.841
198        1.279   2.566   0.000   3.845
199        1.279   2.565   0.000   3.843
200        1.280   2.561   0.000   3.840
201        1.278   2.564   0.000   3.843
202        1.278   2.560   0.000   3.839
203        1.280   2.562   0.000   3.842
204        1.279   2.561   0.000   3.840
205        1.278   2.566   0.000   3.844
206        1.278   2.566   0.000   3.845
207        1.280   2.557   0.000   3.837
208        1.591   3.626   0.000   5.217
209        1.592   3.614   0.000   5.206
210        1.590   3.625   0.000   5.216
211        1.609   3.059   0.000   4.667
------------------------------------------------
tot      208.332 409.451  10.192 627.975
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000   0.000   0.000  -0.000
  2       -0.000   0.000   0.000   0.000
  3       -0.000  -0.000   0.000  -0.000
  4       -0.000  -0.000  -0.000  -0.000
  5       -0.000  -0.000  -0.000  -0.000
  6       -0.000  -0.000  -0.000  -0.000
  7       -0.000  -0.000  -0.000  -0.000
  8       -0.000  -0.000  -0.000  -0.000
  9       -0.000  -0.000  -0.000  -0.000
 10       -0.000  -0.000  -0.000  -0.000
 11       -0.000  -0.000  -0.000  -0.000
 12       -0.000  -0.000  -0.000  -0.000
 13       -0.000  -0.000  -0.000  -0.000
 14       -0.000  -0.000  -0.000  -0.000
 15       -0.010  -0.007   0.017  -0.001
 16       -0.001   0.000   0.000  -0.000
 17       -0.000   0.000   0.000  -0.000
 18       -0.000   0.000   0.000  -0.000
 19       -0.001   0.000   0.000  -0.001
 20       -0.000   0.000   0.000  -0.000
 21       -0.000   0.000   0.000  -0.000
 22       -0.000   0.000   0.000  -0.000
 23       -0.000   0.000   0.000  -0.000
 24       -0.000   0.000   0.000  -0.000
 25       -0.000   0.000   0.000  -0.000
 26       -0.000   0.000   0.000  -0.000
 27       -0.000   0.000   0.000  -0.000
 28       -0.000   0.000   0.000  -0.000
 29       -0.000   0.000   0.000  -0.000
 30       -0.000   0.000   0.000  -0.000
 31       -0.000   0.000   0.000  -0.000
 32       -0.000   0.000   0.000  -0.000
 33       -0.000   0.000   0.000  -0.000
 34       -0.000   0.000   0.000  -0.000
 35       -0.000   0.000   0.000  -0.000
 36       -0.000   0.000   0.000  -0.000
 37       -0.000   0.000   0.000  -0.000
 38       -0.000   0.000   0.000  -0.000
 39       -0.000   0.000   0.000  -0.000
 40        0.001   0.017   0.000   0.018
 41        0.000   0.001   0.000   0.001
 42        0.000   0.002   0.000   0.002
 43        0.002   0.035   0.000   0.037
 44        0.000   0.007   0.000   0.008
 45        0.000   0.002   0.000   0.002
 46        0.000   0.008   0.000   0.008
 47        0.000   0.004   0.000   0.005
 48        0.000   0.001   0.000   0.001
 49        0.000   0.001   0.000   0.001
 50        0.000   0.001   0.000   0.001
 51        0.000   0.006   0.000   0.006
 52        0.000   0.001   0.000   0.001
 53        0.000   0.003   0.000   0.003
 54        0.000   0.009   0.000   0.009
 55       -0.000   0.000   0.000   0.000
 56        0.000   0.004   0.000   0.004
 57       -0.000   0.000   0.000   0.000
 58        0.000   0.000   0.000   0.000
 59        0.001   0.012   0.000   0.012
 60        0.000   0.002   0.000   0.002
 61        0.000   0.001   0.000   0.001
 62        0.000   0.005   0.000   0.005
 63        0.000   0.001   0.000   0.001
 64        0.000   0.001   0.000   0.001
 65        0.000   0.000   0.000   0.000
 66        0.000   0.000   0.000   0.000
 67        0.000   0.002   0.000   0.002
 68        0.000   0.001   0.000   0.001
 69        0.000   0.000   0.000   0.000
 70        0.000   0.001   0.000   0.001
 71        0.000   0.000   0.000   0.000
 72        0.000   0.002   0.000   0.002
 73        0.000   0.001   0.000   0.001
 74        0.000   0.000   0.000   0.001
 75        0.000   0.009   0.000   0.009
 76        0.000   0.002   0.000   0.002
 77        0.000   0.001   0.000   0.002
 78        0.000   0.007   0.000   0.007
 79        0.000   0.000   0.000   0.000
 80        0.000   0.000   0.000   0.000
 81        0.000   0.001   0.000   0.001
 82        0.000   0.000   0.000   0.000
 83        0.000   0.002   0.000   0.002
 84        0.000   0.001   0.000   0.001
 85        0.000   0.000   0.000   0.000
 86        0.000   0.000   0.000   0.000
 87        0.000   0.000   0.000   0.000
 88       -0.000  -0.002   0.000  -0.003
 89       -0.000   0.000   0.000   0.000
 90       -0.000  -0.000   0.000  -0.000
 91       -0.000   0.000   0.000  -0.000
 92        0.000   0.002   0.000   0.002
 93       -0.000  -0.000   0.000  -0.000
 94       -0.000   0.001   0.000   0.001
 95       -0.000  -0.001   0.000  -0.001
 96        0.000   0.003   0.000   0.003
 97        0.000   0.001   0.000   0.001
 98        0.000   0.001   0.000   0.001
 99        0.001   0.015   0.000   0.015
100        0.000   0.003   0.000   0.003
101        0.000   0.001   0.000   0.001
102        0.000   0.007   0.000   0.007
103        0.000   0.000   0.000   0.000
104       -0.000  -0.001   0.000  -0.001
105        0.000   0.001   0.000   0.001
106       -0.000  -0.000   0.000  -0.000
107       -0.001  -0.003   0.000  -0.004
108       -0.000   0.001   0.000   0.001
109       -0.000  -0.000   0.000  -0.000
110       -0.000  -0.001   0.000  -0.001
111       -0.000  -0.000   0.000  -0.000
112        0.000   0.001   0.000   0.001
113        0.000   0.000   0.000   0.000
114        0.000   0.000   0.000   0.000
115        0.000   0.003   0.000   0.003
116        0.000   0.001   0.000   0.001
117        0.000   0.000   0.000   0.000
118        0.000   0.001   0.000   0.001
119        0.000   0.000   0.000   0.000
120        0.000   0.003   0.000   0.003
121        0.000   0.001   0.000   0.001
122        0.000   0.001   0.000   0.001
123        0.001   0.011   0.000   0.012
124        0.000   0.002   0.000   0.002
125       -0.000  -0.000   0.000  -0.000
126        0.001   0.017   0.000   0.018
127        0.000   0.000   0.000   0.000
128        0.000   0.000   0.000   0.000
129        0.000   0.000   0.000   0.001
130        0.000   0.000   0.000   0.000
131        0.000   0.000   0.000   0.000
132        0.000   0.001   0.000   0.001
133        0.000   0.000   0.000   0.000
134        0.000   0.000   0.000   0.000
135        0.000   0.000   0.000   0.000
136        0.000   0.001   0.000   0.001
137        0.000   0.000   0.000   0.000
138        0.000   0.000   0.000   0.000
139        0.000   0.000   0.000   0.000
140        0.000   0.000   0.000   0.000
141        0.000   0.001   0.000   0.001
142        0.000   0.000   0.000   0.000
143        0.000   0.000   0.000   0.000
144        0.000   0.000   0.000   0.000
145        0.000   0.000   0.000   0.000
146        0.000   0.000   0.000   0.000
147        0.000   0.002   0.000   0.002
148        0.000   0.001   0.000   0.001
149        0.000   0.000   0.000   0.000
150        0.000   0.002   0.000   0.002
151        0.000   0.000   0.000   0.000
152        0.000   0.002   0.000   0.002
153        0.000   0.002   0.000   0.002
154        0.000   0.000   0.000   0.001
155       -0.000   0.005   0.000   0.005
156        0.000   0.009   0.000   0.010
157        0.000   0.001   0.000   0.001
158        0.000   0.001   0.000   0.001
159        0.000   0.002   0.000   0.002
160       -0.000  -0.000   0.000  -0.000
161        0.000   0.000   0.000   0.000
162       -0.000  -0.000   0.000  -0.000
163        0.000   0.001   0.000   0.001
164        0.000   0.001   0.000   0.001
165       -0.000  -0.000   0.000  -0.000
166        0.000   0.000   0.000   0.000
167       -0.000  -0.000   0.000  -0.000
168        0.000   0.002   0.000   0.002
169        0.000   0.000   0.000   0.001
170        0.000   0.000   0.000   0.000
171        0.000   0.007   0.000   0.007
172        0.000   0.002   0.000   0.002
173        0.000   0.004   0.000   0.005
174        0.002   0.013   0.000   0.016
175        0.000   0.000   0.000   0.000
176       -0.000  -0.000   0.000  -0.000
177        0.000   0.001   0.000   0.001
178        0.000   0.000   0.000   0.000
179        0.000   0.001   0.000   0.001
180        0.000   0.001   0.000   0.001
181        0.000  -0.000   0.000  -0.000
182       -0.000   0.000   0.000   0.000
183        0.000   0.000   0.000   0.000
184        0.000   0.002   0.000   0.002
185        0.000   0.000   0.000   0.000
186        0.000   0.000   0.000   0.000
187       -0.000  -0.000   0.000  -0.000
188        0.000   0.000   0.000   0.000
189        0.000   0.001   0.000   0.001
190       -0.000  -0.000   0.000  -0.000
191        0.000   0.001   0.000   0.001
192       -0.000   0.000   0.000   0.000
193       -0.000  -0.000   0.000  -0.000
194       -0.000  -0.000   0.000  -0.000
195        0.000   0.001   0.000   0.001
196        0.000   0.000   0.000   0.000
197       -0.000  -0.000   0.000  -0.000
198       -0.000  -0.000   0.000  -0.000
199        0.000   0.000   0.000   0.000
200       -0.000  -0.000   0.000  -0.000
201        0.000   0.001   0.000   0.001
202        0.000   0.000   0.000   0.000
203        0.000   0.015   0.000   0.015
204        0.000   0.009   0.000   0.009
205        0.000   0.000   0.000   0.000
206        0.000   0.000   0.000   0.001
207        0.000   0.001   0.000   0.001
208       -0.000  -0.000   0.000  -0.000
209       -0.000   0.000   0.000   0.000
210       -0.000   0.000   0.000   0.000
211        0.014   1.117   0.000   1.131
------------------------------------------------
tot        0.013   1.431   0.017   1.461
 

 total amount of memory used by VASP on root node   190179. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      41295. kBytes
   fftplans  :      14502. kBytes
   grid      :      55413. kBytes
   one-center:        342. kBytes
   wavefun   :      48627. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1318.053
                            User time (sec):     1312.977
                          System time (sec):        5.075
                         Elapsed time (sec):     1321.007
  
                   Maximum memory used (kb):      444616.
                   Average memory used (kb):           0.
  
                          Minor page faults:      1148837
                          Major page faults:            8
                 Voluntary context switches:         8324
