 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.06.02  13:30:56
 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 Zn 06Sep2000                  
 POTCAR:    PAW_PBE Cu 22Jun2005                  
 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 Zn 06Sep2000                  
   VRHFIN =Zn: d10 p2                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1748.8345 eV,  128.5357 Ry                                         
                                                                                
   TITEL  = PAW_PBE Zn 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   65.390; ZVAL   =   12.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.400; RWIGS  =    1.270    wigner-seitz radius (au A)           
   ENMAX  =  276.723; ENMIN  =  207.542 eV                                      
   RCLOC  =    1.828    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  575.892                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.347    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.324    radius for radial grids                                 
   RDEPT  =    1.788    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -9524.6913   2.0000                                         
     2  0  0.50     -1158.1882   2.0000                                         
     2  1  1.50     -1003.8506   6.0000                                         
     3  0  0.50      -129.2194   2.0000                                         
     3  1  1.50       -83.3890   6.0000                                         
     3  2  2.50       -10.1410  10.0000                                         
     4  0  0.50        -5.9785   2.0000                                         
     4  1  0.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2    -10.1410010     23  2.300                                             
     2    -11.5015836     23  2.300                                             
     0     -5.9785163     23  2.300                                             
     0      1.1858015     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     13.2444212     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 Cu 22Jun2005                  
   VRHFIN =Cu: d10 p1                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1390.9808 eV,  102.2342 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cu 22Jun2005                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   63.546; ZVAL   =   11.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)           
   ENMAX  =  295.446; ENMIN  =  221.585 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  586.980                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.344    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.302    radius for radial grids                                 
   RDEPT  =    1.771    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -8850.2468   2.0000                                         
     2  0  0.50     -1062.3498   2.0000                                         
     2  1  1.50      -916.8226   6.0000                                         
     3  0  0.50      -114.6929   2.0000                                         
     3  1  1.50       -72.1325   6.0000                                         
     3  2  2.50        -5.0394  10.0000                                         
     4  0  0.50        -4.6097   1.0000                                         
     4  1  0.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -5.0393973     23  2.200                                             
     2     10.8846608     23  2.200                                             
     0     -4.6097109     23  2.200                                             
     0      8.2520465     23  2.200                                             
     1     -2.7211652     23  2.200                                             
     1     21.7055443     23  2.200                                             
     3      2.7211652     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 Zn 06Sep2000                  :
 energy of atom  1       EATOM=-1748.8345
 kinetic energy error for atom=    0.0029 (will be added to EATOM!!)
  PAW_PBE Cu 22Jun2005                  :
 energy of atom  2       EATOM=-1390.9808
 kinetic energy error for atom=    0.0037 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  4       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  5       EATOM= -264.5486
 kinetic energy error for atom=    0.0125 (will be added to EATOM!!)
  PAW_PBE Cl 06Sep2000                  :
 energy of atom  6       EATOM= -409.7259
 kinetic energy error for atom=    0.0023 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  7       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Zn Cu  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: Zn Cu  H  C  N Cl  O                    
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.817  0.552  0.185- 112 2.03 134 2.04 132 2.04 148 2.18
   2  0.182  0.449  0.815- 113 2.03 135 2.03 133 2.04 149 2.18
   3  0.817  0.815  0.448- 130 2.03 118 2.04 120 2.04 150 2.18
   4  0.182  0.185  0.551- 131 2.03 119 2.03 121 2.04 151 2.18
   5  0.750  0.750  0.250- 138 2.19 146 2.19 144 2.21 140 2.23 136 2.25 142 2.25
   6  0.249  0.250  0.750- 141 2.23 137 2.25 143 2.25 147 2.25 139 2.25 145 2.29
   7  0.818  0.816  0.184- 164 1.75 128 2.02 126 2.04 114 2.04
   8  0.189  0.191  0.809- 129 1.95 127 1.95 115 1.95
   9  0.574  0.808  0.192- 122 1.94 116 1.94 124 1.94
  10  0.427  0.191  0.809- 125 1.93 123 1.94 117 1.94
  11  0.689  0.458  0.074-  63 1.09
  12  0.310  0.542  0.925-  64 1.09
  13  0.924  0.923  0.309-  65 1.09
  14  0.072  0.074  0.685-  66 1.09
  15  0.462  0.687  0.075-  67 1.09
  16  0.537  0.312  0.924-  68 1.09
  17  0.925  0.924  0.538-  69 1.09
  18  0.073  0.074  0.457-  70 1.09
  19  0.926  0.688  0.540-  71 1.09
  20  0.075  0.311  0.461-  72 1.09
  21  0.462  0.925  0.313-  73 1.09
  22  0.537  0.076  0.688-  74 1.09
  23  0.464  0.924  0.076-  75 1.09
  24  0.541  0.073  0.927-  76 1.09
  25  0.924  0.691  0.077-  77 1.09
  26  0.072  0.315  0.926-  78 1.09
  27  0.692  0.924  0.076-  79 1.09
  28  0.315  0.072  0.928-  80 1.09
  29  0.689  0.926  0.542-  81 1.09
  30  0.310  0.075  0.458-  82 1.09
  31  0.926  0.460  0.312-  83 1.09
  32  0.075  0.539  0.689-  84 1.09
  33  0.925  0.462  0.076-  85 1.09
  34  0.073  0.543  0.926-  86 1.09
  35  0.965  0.810  0.190- 111 1.10
  36  0.041  0.730  0.208- 111 1.10
  37  0.045  0.820  0.270- 111 1.10
  38  0.049  0.788  0.180- 111 1.10
  39  0.647  0.578  0.113- 112 1.36  63 1.41  43 1.42
  40  0.352  0.421  0.886- 113 1.36  64 1.41  44 1.42
  41  0.886  0.884  0.353- 114 1.37  65 1.41  45 1.42
  42  0.111  0.113  0.642- 115 1.37  66 1.41  46 1.42
  43  0.583  0.642  0.113- 116 1.36  67 1.40  39 1.42
  44  0.416  0.357  0.886- 117 1.36  68 1.40  40 1.42
  45  0.886  0.885  0.417- 118 1.36  69 1.41  41 1.42
  46  0.111  0.113  0.578- 119 1.36  70 1.41  42 1.42
  47  0.887  0.645  0.419- 120 1.37  71 1.41  59 1.42
  48  0.113  0.355  0.581- 121 1.37  72 1.41  60 1.42
  49  0.583  0.887  0.358- 122 1.36  73 1.40  57 1.42
  50  0.416  0.114  0.643- 123 1.36  74 1.40  58 1.42
  51  0.585  0.885  0.115- 124 1.36  75 1.40  55 1.42
  52  0.420  0.112  0.888- 125 1.36  76 1.41  56 1.42
  53  0.886  0.647  0.116- 126 1.37  77 1.41  61 1.42
  54  0.111  0.358  0.887- 127 1.37  78 1.41  62 1.42
  55  0.649  0.885  0.115- 128 1.37  79 1.41  51 1.42
  56  0.356  0.111  0.889- 129 1.36  80 1.41  52 1.42
  57  0.647  0.887  0.422- 130 1.36  81 1.41  49 1.42
  58  0.352  0.114  0.579- 131 1.36  82 1.41  50 1.42
  59  0.887  0.581  0.355- 132 1.37  83 1.41  47 1.42
  60  0.113  0.419  0.645- 133 1.37  84 1.41  48 1.42
  61  0.886  0.583  0.115- 134 1.36  85 1.41  53 1.42
  62  0.111  0.422  0.887- 135 1.36  86 1.41  54 1.42
  63  0.641  0.508  0.075-  11 1.09  87 1.38  39 1.41
  64  0.358  0.492  0.924-  12 1.09  88 1.38  40 1.41
  65  0.923  0.923  0.357-  13 1.09  89 1.38  41 1.41
  66  0.073  0.074  0.637-  14 1.09  90 1.38  42 1.41
  67  0.512  0.638  0.075-  15 1.09  91 1.38  43 1.40
  68  0.487  0.361  0.923-  16 1.09  92 1.38  44 1.40
  69  0.924  0.923  0.488-  17 1.09  93 1.38  45 1.41
  70  0.073  0.074  0.507-  18 1.09  94 1.38  46 1.41
  71  0.925  0.640  0.490-  19 1.09  95 1.38  47 1.41
  72  0.075  0.360  0.510-  20 1.09  96 1.38  48 1.41
  73  0.512  0.925  0.362-  21 1.09  97 1.38  49 1.40
  74  0.487  0.077  0.639-  22 1.09  98 1.38  50 1.40
  75  0.514  0.923  0.077-  23 1.09  99 1.38  51 1.40
  76  0.491  0.074  0.926-  24 1.09 100 1.38  52 1.41
  77  0.924  0.643  0.077-  25 1.09 101 1.38  53 1.41
  78  0.073  0.363  0.926-  26 1.09 102 1.38  54 1.41
  79  0.644  0.924  0.076-  27 1.09 103 1.38  55 1.41
  80  0.362  0.073  0.927-  28 1.09 104 1.38  56 1.41
  81  0.641  0.925  0.492-  29 1.09 105 1.38  57 1.41
  82  0.358  0.076  0.508-  30 1.09 106 1.38  58 1.41
  83  0.925  0.510  0.360-  31 1.09 107 1.38  59 1.41
  84  0.075  0.490  0.640-  32 1.09 108 1.38  60 1.41
  85  0.924  0.512  0.077-  33 1.09 109 1.38  61 1.41
  86  0.073  0.493  0.926-  34 1.09 110 1.38  62 1.41
  87  0.570  0.504  0.037- 153 1.38  63 1.38  91 1.43
  88  0.429  0.495  0.962- 152 1.38  64 1.38  92 1.43
  89  0.961  0.961  0.427- 154 1.38  65 1.38  93 1.43
  90  0.036  0.037  0.567- 155 1.38  66 1.38  94 1.43
  91  0.506  0.569  0.038- 152 1.38  67 1.38  87 1.43
  92  0.493  0.430  0.961- 153 1.38  68 1.38  88 1.43
  93  0.961  0.961  0.492- 155 1.38  69 1.38  89 1.43
  94  0.036  0.037  0.502- 154 1.38  70 1.38  90 1.43
  95  0.963  0.570  0.495- 157 1.38  71 1.38 107 1.43
  96  0.038  0.430  0.506- 156 1.38  72 1.38 108 1.43
  97  0.506  0.962  0.431- 159 1.38  73 1.38 105 1.43
  98  0.493  0.039  0.570- 158 1.38  74 1.38 106 1.43
  99  0.509  0.961  0.039-  75 1.38 161 1.38 103 1.43
 100  0.497  0.036  0.964-  76 1.38 160 1.38 104 1.43
 101  0.961  0.573  0.040- 162 1.38  77 1.38 109 1.43
 102  0.036  0.433  0.963- 163 1.38  78 1.38 110 1.43
 103  0.574  0.961  0.039- 160 1.38  79 1.38  99 1.43
 104  0.433  0.036  0.964- 161 1.38  80 1.38 100 1.43
 105  0.570  0.963  0.496- 158 1.38  81 1.38  97 1.43
 106  0.429  0.038  0.505- 159 1.38  82 1.38  98 1.43
 107  0.963  0.505  0.430- 156 1.38  83 1.38  95 1.43
 108  0.038  0.494  0.570- 157 1.38  84 1.38  96 1.43
 109  0.961  0.508  0.039- 163 1.38  85 1.38 101 1.43
 110  0.036  0.498  0.963- 162 1.38  86 1.38 102 1.43
 111  0.025  0.787  0.212-  38 1.10  37 1.10  36 1.10  35 1.10
 112  0.706  0.602  0.155- 136 1.34  39 1.36   1 2.03
 113  0.293  0.397  0.845- 137 1.34  40 1.36   2 2.03
 114  0.844  0.842  0.294- 138 1.33  41 1.37   7 2.04
 115  0.152  0.155  0.701- 139 1.34  42 1.37   8 1.95
 116  0.607  0.701  0.155- 136 1.34  43 1.36   9 1.94
 117  0.392  0.298  0.844- 137 1.34  44 1.36  10 1.94
 118  0.845  0.843  0.394- 138 1.34  45 1.36   3 2.04
 119  0.152  0.155  0.602- 139 1.34  46 1.36   4 2.03
 120  0.845  0.704  0.395- 140 1.33  47 1.37   3 2.04
 121  0.154  0.296  0.605- 141 1.34  48 1.37   4 2.04
 122  0.607  0.845  0.299- 142 1.34  49 1.36   9 1.94
 123  0.392  0.156  0.702- 143 1.34  50 1.36  10 1.94
 124  0.609  0.844  0.156- 144 1.34  51 1.36   9 1.94
 125  0.396  0.153  0.847- 145 1.34  52 1.36  10 1.93
 126  0.844  0.706  0.158- 146 1.33  53 1.37   7 2.04
 127  0.152  0.299  0.845- 147 1.34  54 1.37   8 1.95
 128  0.709  0.844  0.156- 144 1.34  55 1.37   7 2.02
 129  0.296  0.153  0.847- 145 1.35  56 1.36   8 1.95
 130  0.706  0.845  0.398- 142 1.34  57 1.36   3 2.03
 131  0.293  0.155  0.603- 143 1.34  58 1.36   4 2.03
 132  0.845  0.605  0.296- 140 1.33  59 1.37   1 2.04
 133  0.154  0.395  0.704- 141 1.34  60 1.37   2 2.04
 134  0.845  0.606  0.157- 146 1.34  61 1.36   1 2.04
 135  0.152  0.398  0.845- 147 1.34  62 1.36   2 2.03
 136  0.681  0.676  0.180- 116 1.34 112 1.34   5 2.25
 137  0.318  0.324  0.820- 117 1.34 113 1.34   6 2.25
 138  0.821  0.818  0.320- 114 1.33 118 1.34   5 2.19
 139  0.176  0.179  0.676- 115 1.34 119 1.34   6 2.25
 140  0.821  0.679  0.321- 120 1.33 132 1.33   5 2.23
 141  0.178  0.321  0.679- 133 1.34 121 1.34   6 2.23
 142  0.681  0.820  0.324- 122 1.34 130 1.34   5 2.25
 143  0.318  0.180  0.676- 123 1.34 131 1.34   6 2.25
 144  0.682  0.820  0.180- 128 1.34 124 1.34   5 2.21
 145  0.322  0.177  0.823- 125 1.34 129 1.35   6 2.29
 146  0.821  0.680  0.182- 126 1.33 134 1.34   5 2.19
 147  0.176  0.324  0.821- 127 1.34 135 1.34   6 2.25
 148  0.859  0.432  0.146-   1 2.18
 149  0.142  0.569  0.853-   2 2.18
 150  0.859  0.854  0.568-   3 2.18
 151  0.142  0.147  0.431-   4 2.18
 152  0.436  0.564  1.000-  91 1.38  88 1.38
 153  0.563  0.435  0.999-  87 1.38  92 1.38
 154  0.998  0.998  0.433-  94 1.38  89 1.38
 155  0.999  0.999  0.561-  90 1.38  93 1.38
 156  0.000  0.436  0.437- 107 1.38  96 1.38
 157  0.000  0.563  0.564-  95 1.38 108 1.38
 158  0.563  0.001  0.565- 105 1.38  98 1.38
 159  0.436  0.000  0.436-  97 1.38 106 1.38
 160  0.567  0.999  0.001- 103 1.38 100 1.38
 161  0.439  0.998  0.002- 104 1.38  99 1.38
 162  0.998  0.567  0.001- 110 1.38 101 1.38
 163  0.999  0.439  0.001- 102 1.38 109 1.38
 164  0.845  0.851  0.149-   7 1.75
 

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=    450
   number of dos      NEDOS =    301   number of ions     NIONS =    164
   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=  18415
   dimension x,y,z NGX =   168 NGY =  168 NGZ =  168
   dimension x,y,z NGXF=   336 NGYF=  336 NGZF=  336
   support grid    NGXF=   336 NGYF=  336 NGZF=  336
   ions per type =               6   4  28  73  36   4  13
 NGX,Y,Z   is equivalent  to a cutoff of  12.59, 12.57, 12.57 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.19, 25.13, 25.13 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   165 NGY =  165 NGZ =  165
 SYSTEM =  unknown system                          
 POSCAR =  Zn Cu  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.  41.24 41.32 41.32*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    250;   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
 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=  -0.112E-25a.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 =  65.39 63.55  1.00 12.01 14.00 35.45 16.00
  Ionic Valenz
   ZVAL   =  12.00 11.00  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
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00  1.00  1.00
   NELECT =     722.0000    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 =  0.56E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      47.31       319.23
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.741886  1.401960  7.488568  0.550394
  Thomas-Fermi vector in A             =   1.836633
 
 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           89
 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 :     7758.02
      direct lattice vectors                 reciprocal lattice vectors
    22.177900000  0.000000000  0.000000000     0.045089932 -0.025959600  0.018366057
    11.088877831 19.260571996  0.000000000     0.000000000  0.051919538  0.018329127
   -11.089113143 -6.411686736 18.161902105     0.000000000  0.000000000  0.055060312

  length of vectors
    22.177900000 22.224600000 22.224600000     0.055175310  0.055059925  0.055060312


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     7758.02
      direct lattice vectors                 reciprocal lattice vectors
    22.177900000  0.000000000  0.000000000     0.045089932 -0.025959600  0.018366057
    11.088877831 19.260571996  0.000000000     0.000000000  0.051919538  0.018329127
   -11.089113143 -6.411686736 18.161902105     0.000000000  0.000000000  0.055060312

  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) 
   0.81720444  0.55154861  0.18524326
   0.18183985  0.44948421  0.81511672
   0.81720276  0.81474120  0.44846569
   0.18183421  0.18488489  0.55051172
   0.75006684  0.74955800  0.25044513
   0.24854477  0.25006427  0.74993852
   0.81849344  0.81611382  0.18390309
   0.18906889  0.19136431  0.80863061
   0.57365765  0.80798512  0.19201898
   0.42650801  0.19112196  0.80887893
   0.68892126  0.45756830  0.07381165
   0.31008167  0.54170649  0.92537224
   0.92379141  0.92335635  0.30863507
   0.07214032  0.07356319  0.68471518
   0.46211112  0.68688968  0.07480219
   0.53683350  0.31233065  0.92393737
   0.92488069  0.92376172  0.53756980
   0.07258335  0.07385091  0.45712943
   0.92568121  0.68836385  0.53976615
   0.07462621  0.31118237  0.46066045
   0.46210553  0.92522182  0.31310817
   0.53682908  0.07604877  0.68766971
   0.46435618  0.92389933  0.07608289
   0.54089542  0.07344831  0.92657310
   0.92400606  0.69135774  0.07677940
   0.07217317  0.31528059  0.92646519
   0.69243923  0.92429105  0.07573271
   0.31455172  0.07162196  0.92835320
   0.68891487  0.92617858  0.54243437
   0.31007588  0.07464226  0.45829010
   0.92568352  0.46022690  0.31163146
   0.07463249  0.53934349  0.68881937
   0.92487381  0.46246076  0.07623871
   0.07257994  0.54286070  0.92612877
   0.96453323  0.80978504  0.19007370
   0.04130973  0.72972052  0.20750305
   0.04503692  0.81964590  0.26963090
   0.04868223  0.78813448  0.17961280
   0.64672126  0.57838509  0.11331302
   0.35223565  0.42088290  0.88594245
   0.88579642  0.88440989  0.35271691
   0.11092403  0.11295644  0.64171968
   0.58318899  0.64238283  0.11344296
   0.41572625  0.35685319  0.88559171
   0.88620234  0.88472103  0.41684400
   0.11100040  0.11290635  0.57794167
   0.88700988  0.64466625  0.41900843
   0.11286015  0.35489750  0.58143029
   0.58318291  0.88656783  0.35761783
   0.41572180  0.11440432  0.64314629
   0.58542646  0.88533558  0.11466090
   0.41977043  0.11177218  0.88822745
   0.88587832  0.64731091  0.11565419
   0.11094620  0.35827307  0.88705742
   0.64942304  0.88523713  0.11476441
   0.35608385  0.11147651  0.88851211
   0.64671428  0.88668900  0.42161718
   0.35223086  0.11406087  0.57911555
   0.88701249  0.58098414  0.35532567
   0.11286194  0.41857360  0.64510589
   0.88623907  0.58318359  0.11530345
   0.11101051  0.42204890  0.88709156
   0.64084488  0.50752407  0.07467830
   0.35815168  0.49173954  0.92441584
   0.92344592  0.92284862  0.35722305
   0.07307088  0.07447637  0.63665578
   0.51160123  0.63839166  0.07533407
   0.48734572  0.36083033  0.92344788
   0.92415726  0.92316656  0.48787566
   0.07311182  0.07437991  0.50669032
   0.92515697  0.63987757  0.49028565
   0.07509718  0.35967864  0.51013820
   0.51159549  0.92468355  0.36160750
   0.48734111  0.07654444  0.63916874
   0.51412872  0.92322309  0.07676839
   0.49133408  0.07390382  0.92610729
   0.92356907  0.64279163  0.07724246
   0.07309348  0.36333916  0.92553962
   0.64406626  0.92351736  0.07649199
   0.36222083  0.07302358  0.92696293
   0.64083812  0.92532016  0.49247815
   0.35814532  0.07559505  0.50825844
   0.92515807  0.50970885  0.36011647
   0.07510067  0.48986443  0.64032280
   0.92417887  0.51214891  0.07685043
   0.07311463  0.49330055  0.92560680
   0.57008210  0.50415272  0.03725381
   0.42892066  0.49505498  0.96159752
   0.96079826  0.96052302  0.42725150
   0.03604810  0.03675255  0.56661301
   0.50615061  0.56873124  0.03753131
   0.49282426  0.43047999  0.96123082
   0.96106371  0.96062484  0.49170896
   0.03601154  0.03670664  0.50233285
   0.96252658  0.56964044  0.49457980
   0.03800860  0.42991381  0.50586937
   0.50614448  0.96248420  0.43126815
   0.49281789  0.03876855  0.56951854
   0.50929975  0.96060889  0.03938850
   0.49681113  0.03627937  0.96372945
   0.96085645  0.57275609  0.03950908
   0.03606171  0.43338381  0.96325043
   0.57354041  0.96076681  0.03924369
   0.43278003  0.03596620  0.96403174
   0.57007554  0.96274976  0.49584784
   0.42891383  0.03841134  0.50494271
   0.96252632  0.50541539  0.43035470
   0.03801042  0.49413163  0.57008676
   0.96108919  0.50830408  0.03939015
   0.03601848  0.49766258  0.96328567
   0.02495397  0.78674660  0.21174765
   0.70627236  0.60191561  0.15520236
   0.29263069  0.39745846  0.84457453
   0.84431774  0.84221892  0.29381945
   0.15211282  0.15482604  0.70119583
   0.60714540  0.70141470  0.15521006
   0.39169203  0.29785971  0.84415828
   0.84500301  0.84292757  0.39361516
   0.15235022  0.15481410  0.60187253
   0.84527226  0.70384584  0.39496524
   0.15402396  0.29571217  0.60544374
   0.60714142  0.84479755  0.29858822
   0.39168956  0.15583680  0.70214066
   0.60853316  0.84401138  0.15598421
   0.39590520  0.15322575  0.84677805
   0.84438495  0.70620718  0.15783589
   0.15213503  0.29879679  0.84518901
   0.70857682  0.84353910  0.15646048
   0.29624440  0.15281849  0.84716732
   0.70626659  0.84479066  0.39809046
   0.29262572  0.15542839  0.60253876
   0.84527867  0.60502947  0.29614574
   0.15402786  0.39456091  0.70429187
   0.84500505  0.60641160  0.15706229
   0.15235863  0.39811737  0.84518295
   0.68092292  0.67571298  0.17952195
   0.31791233  0.32362170  0.82031441
   0.82084645  0.81844968  0.31996869
   0.17620389  0.17909294  0.67571337
   0.82110513  0.67851480  0.32148064
   0.17786275  0.32104892  0.67895642
   0.68091896  0.82047802  0.32429313
   0.31790843  0.17968347  0.67637684
   0.68244880  0.81977210  0.18022396
   0.32176714  0.17716492  0.82282681
   0.82086295  0.68005539  0.18155532
   0.17621609  0.32427743  0.82091016
   0.85904599  0.43159423  0.14631122
   0.14173418  0.56943192  0.85266399
   0.85903903  0.85368052  0.56842064
   0.14171638  0.14734828  0.43056724
   0.43613583  0.56395450  0.99985177
   0.56287667  0.43526831  0.99888326
   0.99839034  0.99847330  0.43304000
   0.99872486  0.99869782  0.56092748
   0.00039971  0.43608836  0.43651871
   0.00040162  0.56347915  0.56390790
   0.56287160  0.00111381  0.56473325
   0.43612818  0.00016620  0.43604298
   0.56676797  0.99878105  0.00124216
   0.43943481  0.99804480  0.00194858
   0.99838668  0.56695525  0.00149764
   0.99872301  0.43907924  0.00129722
   0.84517339  0.85095383  0.14918812
 
 position of ions in cartesian coordinates  (Angst):
  22.18575000  9.43542000  3.36437000
  -0.02182000  3.43105000 14.80407000
  22.18532000 12.81696000  8.14499000
  -0.02182000  0.03128000  9.99834000
  22.16945000 12.83114000  4.54856000
  -0.03102000  0.00801000 13.62031000
  25.16293000 14.53969000  3.34003000
  -2.65183000 -1.49890000 14.68627000
  19.55285000 14.33109000  3.48743000
   2.60863000 -1.50516000 14.69078000
  19.53424000  8.33977000  1.34056000
   2.62232000  4.50038000 16.80652000
  27.30425000 15.80550000  5.60540000
  -5.17723000 -2.97331000 12.43573000
  17.03600000 12.75028000  1.35855000
   5.12359000  0.09167000 16.78046000
  24.79422000 14.34545000  9.76329000
  -2.64049000 -1.50856000  8.30234000
  22.17732000  9.79747000  9.80318000
  -0.00260000  3.03994000  8.36647000
  17.03611000 15.81275000  5.68664000
   5.12339000 -2.94438000 12.48939000
  19.69976000 17.30701000  1.38181000
   2.53551000 -4.52624000 16.82833000
  27.30748000 12.82366000  1.39446000
  -5.17692000  0.13228000 16.82637000
  24.76639000 17.31680000  1.37545000
  -2.52431000 -4.57283000 16.86066000
  19.53385000 14.36081000  9.85164000
   2.62250000 -1.50076000  8.32342000
  22.17740000  6.86615000  5.65982000
  -0.00249000  5.97157000 12.51027000
  24.79451000  8.41844000  1.38464000
  -2.64056000  4.51776000 16.82026000
  28.26318000 14.37823000  3.45210000
   6.70692000 12.72439000  3.76865000
   7.09781000 14.05806000  4.89701000
   7.82745000 14.02830000  3.26211000
  19.50002000 10.41350000  2.05798000
   2.65465000  2.42606000 16.09040000
  25.54090000 14.77273000  6.40601000
  -3.40348000 -1.93890000 11.65485000
  18.79923000 11.64530000  2.06034000
   3.35661000  1.19506000 16.08403000
  24.84224000 14.36756000  7.57068000
  -2.69510000 -1.53094000 10.49652000
  22.17421000  9.73009000  7.60999000
  -0.00913000  3.10758000 10.55988000
  18.79915000 14.78287000  6.49502000
   3.35653000 -1.92016000 11.68076000
  21.52942000 16.31690000  2.08246000
   0.69940000 -3.54224000 16.13190000
  25.54237000 11.72604000  2.10050000
  -3.40328000  1.21301000 16.11065000
  22.94649000 16.31434000  2.08434000
  -0.71947000 -3.54976000 16.13707000
  19.49979000 14.37486000  7.65737000
   2.65467000 -1.51623000 10.51784000
  22.17429000  8.91185000  6.45339000
  -0.00910000  3.92575000 11.71635000
  24.84316000 10.49316000  2.09413000
  -2.69503000  2.44115000 16.11127000
  19.01235000  9.29639000  1.35630000
   3.14494000  3.54412000 16.78915000
  26.75216000 15.48419000  6.48785000
  -4.61353000 -2.64758000 11.56288000
  17.58990000 11.81277000  1.36821000
   4.56929000  1.02894000 16.77157000
  25.32264000 14.65261000  8.86075000
  -3.17249000 -1.81614000  9.20246000
  22.17673000  9.18085000  8.90452000
  -0.00305000  3.65677000  9.26508000
  17.58991000 15.49142000  6.56748000
   4.56918000 -2.62386000 11.60852000
  20.78851000 17.28959000  1.39426000
   1.44656000 -4.51448000 16.81987000
  26.75411000 11.88528000  1.40287000
  -4.61333000  1.06385000 16.80956000
  23.67658000 17.29703000  1.38924000
  -1.43615000 -4.53692000 16.83541000
  19.01206000 14.66458000  8.94434000
   3.14504000 -1.80279000  9.23094000
  22.17679000  7.50833000  6.54040000
  -0.00299000  5.32952000 11.62948000
  25.32330000  9.37154000  1.39575000
  -3.17248000  3.56655000 16.81078000
  17.82060000  9.47141000  0.67660000
   4.33890000  3.36958000 17.46444000
  27.22177000 15.76082000  7.75970000
  -5.07622000 -2.92507000 10.29077000
  17.11576000 10.71345000  0.68164000
   5.04415000  2.12818000 17.45778000
  26.51401000 15.34950000  8.93037000
  -4.36473000 -2.51381000  9.12332000
  22.17904000  7.80051000  8.98251000
   0.00057000  5.03691000  9.18755000
  17.11571000 15.77284000  7.83265000
   5.04411000 -2.90487000 10.34354000
  21.51049000 18.24933000  0.71537000
   0.73362000 -5.48037000 17.50316000
  27.22288000 10.77829000  0.71756000
  -5.07608000  2.17116000 17.49446000
  22.93857000 18.25330000  0.71274000
  -0.69328000 -5.48834000 17.50865000
  17.82038000 15.36389000  9.00554000
   4.33898000 -2.49771000  9.17072000
  22.17905000  6.97529000  7.81606000
   0.00060000  5.86204000 10.35386000
  26.51466000  9.53767000  0.71540000
  -4.36465000  3.40898000 17.49510000
   6.92947000 13.79553000  3.84574000
  20.61715000 10.59813000  2.81877000
   1.53172000  2.24013000 15.33908000
  24.80626000 14.33774000  5.33632000
  -2.68525000 -1.51381000 12.73505000
  19.52197000 12.51449000  2.81891000
   2.62887000  0.32447000 15.33152000
  23.72267000 13.71153000  7.14880000
  -1.57871000 -0.87721000 10.93115000
  22.17141000 11.02408000  7.17332000
  -0.01879000  1.81367000 10.99601000
  19.52190000 14.35683000  5.42293000
   2.62879000 -1.50040000 12.75221000
  21.12540000 15.25602000  2.83297000
   1.08943000 -2.47806000 15.37910000
  24.80747000 12.58996000  2.86660000
  -2.68504000  0.33591000 15.35024000
  23.33364000 15.24387000  2.84162000
  -1.12967000 -2.48840000 15.38617000
  20.61682000 13.71872000  7.23008000
   1.53173000 -0.86965000 10.94325000
  22.17161000  9.75442000  5.37857000
  -0.01872000  3.08377000 12.79128000
  23.72318000 10.67280000  2.85255000
  -1.57866000  2.24892000 15.35013000
  20.60360000 11.86358000  3.26046000
   1.54267000  0.97354000 14.89847000
  23.73217000 13.71227000  5.81124000
  -1.59929000 -0.88303000 12.27224000
  22.16942000 11.00735000  5.83870000
  -0.02433000  1.83033000 12.33114000
  20.60341000 13.72361000  5.88978000
   1.54261000 -0.87591000 12.28429000
  22.22711000 14.63374000  3.27321000
  -0.02374000 -1.86341000 14.94410000
  23.73278000 11.93418000  3.29739000
  -1.59919000  0.98235000 14.90929000
  22.21527000  7.37465000  2.65729000
   0.00244000  5.50057000 15.48600000
  22.21476000 12.79784000 10.32360000
   0.00229000  0.07735000  7.81992000
   4.83873000  4.45135000 18.15921000
   6.23333000  1.97899000 18.14162000
  28.41212000 16.45465000  7.86483000
  27.00387000 15.63900000 10.18751000
   0.00399000  5.60049000  7.92801000
   0.00402000  7.23733000 10.24164000
   6.23327000 -3.59944000 10.25663000
   4.83892000 -2.79257000  7.91937000
  23.63131000 19.22913000  0.02256000
  20.79133000 19.21042000  0.03539000
  28.41241000 10.91028000  0.02720000
  27.00409000  8.44860000  0.02356000
  26.52593000 15.43331000  2.70954000
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:  104504

 maximum and minimum number of plane-waves per node :     10453    10449

 maximum number of plane-waves:    104504
 maximum index in each direction: 
   IXMAX=   35   IYMAX=   35   IZMAX=   41
   IXMIN=  -41   IYMIN=  -41   IZMIN=    0

 NGX is ok and might be reduce to 154
 NGY is ok and might be reduce to 154
 NGZ is ok and might be reduce to 166

 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   231294. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      37990. kBytes
   fftplans  :      24606. kBytes
   grid      :      92945. kBytes
   one-center:        264. kBytes
   wavefun   :      45489. kBytes
 
     INWAV:  cpu time    5.5545: real time    5.5639
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 83   NGY = 83   NGZ = 83
  (NGX  =336   NGY  =336   NGZ  =336)
  gives a total of 571787 points

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


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


 Maximum index for augmentation-charges          605 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.090
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0123: real time    0.0132


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


    POTLOK:  cpu time    1.4552: real time    1.4572
    SETDIJ:  cpu time    0.0409: real time    0.0551
    TRIAL :  cpu time   11.7510: real time   11.7966
    CORREC:  cpu time    5.8530: real time    5.8604
    CHARGE:  cpu time    1.7380: real time    1.7391
    --------------------------------------------
      LOOP:  cpu time   20.8620: real time   20.9331

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1167426E+04  (-0.3331489E-03)
 number of electron     721.9999988 magnetization       2.0000001
 augmentation part       96.5084380 magnetization       0.9350624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       355.71659025
  Ewald energy   TEWEN  =     72614.12260858
  -Hartree energ DENC   =   -110700.03316592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2785.32423878
  PAW double counting   =     72171.17954637   -73803.04823219
  entropy T*S    EENTRO =        -0.00067830
  eigenvalues    EBANDS =     -8521.93569463
  atomic energy  EATOM  =     43931.24874940
  ---------------------------------------------------
  free energy    TOTEN  =     -1167.42600199 eV

  energy without entropy =    -1167.42532369  energy(sigma->0) =    -1167.42566284


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




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


    POTLOK:  cpu time    1.4385: real time    1.4397
    SETDIJ:  cpu time    0.0405: real time    0.0406
    TRIAL :  cpu time   11.7906: real time   11.7969
    CORREC:  cpu time    5.8953: real time    5.9010
    CHARGE:  cpu time    1.7377: real time    1.7395
    --------------------------------------------
      LOOP:  cpu time   20.9040: real time   20.9199

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6615586E-03  (-0.3211895E-03)
 number of electron     721.9999988 magnetization       2.0000001
 augmentation part       96.5081145 magnetization       0.9352666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       355.71659025
  Ewald energy   TEWEN  =     72614.12260858
  -Hartree energ DENC   =   -110699.91610258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2785.32274174
  PAW double counting   =     72171.10897502   -73802.96383868
  entropy T*S    EENTRO =        -0.00071469
  eigenvalues    EBANDS =     -8522.06570898
  atomic energy  EATOM  =     43931.24874940
  ---------------------------------------------------
  free energy    TOTEN  =     -1167.42666355 eV

  energy without entropy =    -1167.42594885  energy(sigma->0) =    -1167.42630620


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




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


    POTLOK:  cpu time    1.4383: real time    1.4390
    SETDIJ:  cpu time    0.0359: real time    0.0359
    TRIAL :  cpu time   11.7741: real time   11.7823
    CORREC:  cpu time    5.8727: real time    5.8770
    CHARGE:  cpu time    1.7247: real time    1.7261
    --------------------------------------------
      LOOP:  cpu time   20.8467: real time   20.8613

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6358094E-03  (-0.2786440E-03)
 number of electron     721.9999988 magnetization       2.0000001
 augmentation part       96.5078217 magnetization       0.9354575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       355.71659025
  Ewald energy   TEWEN  =     72614.12260858
  -Hartree energ DENC   =   -110699.79698868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2785.32124152
  PAW double counting   =     72171.03713230   -73802.87816691
  entropy T*S    EENTRO =        -0.00074823
  eigenvalues    EBANDS =     -8522.19775112
  atomic energy  EATOM  =     43931.24874940
  ---------------------------------------------------
  free energy    TOTEN  =     -1167.42729936 eV

  energy without entropy =    -1167.42655113  energy(sigma->0) =    -1167.42692524


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




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


    POTLOK:  cpu time    1.4401: real time    1.4409
    SETDIJ:  cpu time    0.0360: real time    0.0360
    TRIAL :  cpu time   11.8167: real time   11.8240
    CORREC:  cpu time    5.8635: real time    5.8671
    CHARGE:  cpu time    1.7380: real time    1.7391
    --------------------------------------------
      LOOP:  cpu time   20.8954: real time   20.9081

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5504124E-03  (-0.2326804E-03)
 number of electron     721.9999988 magnetization       2.0000001
 augmentation part       96.5075662 magnetization       0.9356286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       355.71659025
  Ewald energy   TEWEN  =     72614.12260858
  -Hartree energ DENC   =   -110699.68748251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2785.31988168
  PAW double counting   =     72170.97105484   -73802.79956969
  entropy T*S    EENTRO =        -0.00077794
  eigenvalues    EBANDS =     -8522.31893409
  atomic energy  EATOM  =     43931.24874940
  ---------------------------------------------------
  free energy    TOTEN  =     -1167.42784977 eV

  energy without entropy =    -1167.42707183  energy(sigma->0) =    -1167.42746080


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




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


    POTLOK:  cpu time    1.4467: real time    1.4473
    SETDIJ:  cpu time    0.0355: real time    0.0355
    TRIAL :  cpu time   11.8730: real time   11.8794
    CORREC:  cpu time    5.8848: real time    5.8881
    CHARGE:  cpu time    1.7448: real time    1.7461
    --------------------------------------------
      LOOP:  cpu time   20.9860: real time   20.9975

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4590836E-03  (-0.1981231E-03)
 number of electron     721.9999988 magnetization       2.0000001
 augmentation part       96.5073387 magnetization       0.9357845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       355.71659025
  Ewald energy   TEWEN  =     72614.12260858
  -Hartree energ DENC   =   -110699.59060711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2785.31869339
  PAW double counting   =     72170.91257332   -73802.73015844
  entropy T*S    EENTRO =        -0.00080472
  eigenvalues    EBANDS =     -8522.42598031
  atomic energy  EATOM  =     43931.24874940
  ---------------------------------------------------
  free energy    TOTEN  =     -1167.42830885 eV

  energy without entropy =    -1167.42750414  energy(sigma->0) =    -1167.42790650


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




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


    POTLOK:  cpu time    1.4841: real time    1.4848
    SETDIJ:  cpu time    0.0367: real time    0.0367
    TRIAL :  cpu time   11.7639: real time   11.7702
    CORREC:  cpu time    5.9541: real time    5.9575
    CHARGE:  cpu time    1.7384: real time    1.7396
    --------------------------------------------
      LOOP:  cpu time   20.9783: real time   20.9898

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3905422E-03  (-0.1758782E-03)
 number of electron     721.9999988 magnetization       2.0000001
 augmentation part       96.5071276 magnetization       0.9359320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       355.71659025
  Ewald energy   TEWEN  =     72614.12260858
  -Hartree energ DENC   =   -110699.50339113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2785.31763485
  PAW double counting   =     72170.85990353   -73802.66776020
  entropy T*S    EENTRO =        -0.00082982
  eigenvalues    EBANDS =     -8522.52222995
  atomic energy  EATOM  =     43931.24874940
  ---------------------------------------------------
  free energy    TOTEN  =     -1167.42869940 eV

  energy without entropy =    -1167.42786957  energy(sigma->0) =    -1167.42828448


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




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


    POTLOK:  cpu time    1.4504: real time    1.4510
    SETDIJ:  cpu time    0.0370: real time    0.0370
    TRIAL :  cpu time   11.8445: real time   11.8708
    CORREC:  cpu time    5.8837: real time    5.8876
    CHARGE:  cpu time    1.7460: real time    1.7471
    --------------------------------------------
      LOOP:  cpu time   20.9626: real time   20.9944

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3462707E-03  (-0.1631833E-03)
 number of electron     721.9999988 magnetization       2.0000001
 augmentation part       96.5069224 magnetization       0.9360780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       355.71659025
  Ewald energy   TEWEN  =     72614.12260858
  -Hartree energ DENC   =   -110699.42161920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2785.31665162
  PAW double counting   =     72170.81050370   -73802.60933011
  entropy T*S    EENTRO =        -0.00085445
  eigenvalues    EBANDS =     -8522.61237008
  atomic energy  EATOM  =     43931.24874940
  ---------------------------------------------------
  free energy    TOTEN  =     -1167.42904567 eV

  energy without entropy =    -1167.42819121  energy(sigma->0) =    -1167.42861844


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




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


    POTLOK:  cpu time    1.4393: real time    1.4401
    SETDIJ:  cpu time    0.0367: real time    0.0367
    TRIAL :  cpu time   11.8536: real time   11.8556
    CORREC:  cpu time    5.9220: real time    5.9235
    CHARGE:  cpu time    1.7390: real time    1.7392
    --------------------------------------------
      LOOP:  cpu time   20.9918: real time   20.9962

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3206763E-03  (-0.1574845E-03)
 number of electron     721.9999988 magnetization       2.0000001
 augmentation part       96.5067142 magnetization       0.9362286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       355.71659025
  Ewald energy   TEWEN  =     72614.12260858
  -Hartree energ DENC   =   -110699.34140963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2785.31569535
  PAW double counting   =     72170.76203079   -73802.55207970
  entropy T*S    EENTRO =        -0.00087965
  eigenvalues    EBANDS =     -8522.70069694
  atomic energy  EATOM  =     43931.24874940
  ---------------------------------------------------
  free energy    TOTEN  =     -1167.42936634 eV

  energy without entropy =    -1167.42848669  energy(sigma->0) =    -1167.42892652


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




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


    POTLOK:  cpu time    1.4405: real time    1.4408
    SETDIJ:  cpu time    0.0362: real time    0.0362
    TRIAL :  cpu time   11.8332: real time   11.8347
    CORREC:  cpu time    5.8544: real time    5.8554
    CHARGE:  cpu time    1.7436: real time    1.7437
    --------------------------------------------
      LOOP:  cpu time   20.9090: real time   20.9120

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3085931E-03  (-0.1569322E-03)
 number of electron     721.9999988 magnetization       2.0000001
 augmentation part       96.5064945 magnetization       0.9363900

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       355.71659025
  Ewald energy   TEWEN  =     72614.12260858
  -Hartree energ DENC   =   -110699.25929241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2785.31472438
  PAW double counting   =     72170.71238740   -73802.49352781
  entropy T*S    EENTRO =        -0.00090645
  eigenvalues    EBANDS =     -8522.79103508
  atomic energy  EATOM  =     43931.24874940
  ---------------------------------------------------
  free energy    TOTEN  =     -1167.42967494 eV

  energy without entropy =    -1167.42876849  energy(sigma->0) =    -1167.42922171


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




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


    POTLOK:  cpu time    1.4435: real time    1.4439
    SETDIJ:  cpu time    0.0362: real time    0.0361
    TRIAL :  cpu time   11.8292: real time   11.8308
    CORREC:  cpu time    5.8769: real time    5.8777
    CHARGE:  cpu time    1.7385: real time    1.7387
    --------------------------------------------
      LOOP:  cpu time   20.9252: real time   20.9284

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3061865E-03  (-0.1600688E-03)
 number of electron     721.9999988 magnetization       2.0000001
 augmentation part       96.5062551 magnetization       0.9365690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       355.71659025
  Ewald energy   TEWEN  =     72614.12260858
  -Hartree energ DENC   =   -110699.17192764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2785.31370000
  PAW double counting   =     72170.65955084   -73802.43129520
  entropy T*S    EENTRO =        -0.00093590
  eigenvalues    EBANDS =     -8522.88705092
  atomic energy  EATOM  =     43931.24874940
  ---------------------------------------------------
  free energy    TOTEN  =     -1167.42998112 eV

  energy without entropy =    -1167.42904522  energy(sigma->0) =    -1167.42951317


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




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


    POTLOK:  cpu time    1.4734: real time    1.4737
    SETDIJ:  cpu time    0.0361: real time    0.0361
    TRIAL :  cpu time   11.8012: real time   11.8029
    CORREC:  cpu time    5.9074: real time    5.9084
    CHARGE:  cpu time    1.7409: real time    1.7411
    --------------------------------------------
      LOOP:  cpu time   20.9602: real time   20.9633

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3102686E-03  (-0.1653084E-03)
 number of electron     721.9999988 magnetization       2.0000001
 augmentation part       96.5059868 magnetization       0.9367732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       355.71659025
  Ewald energy   TEWEN  =     72614.12260858
  -Hartree energ DENC   =   -110699.07580122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2785.31258300
  PAW double counting   =     72170.60138962   -73802.36288866
  entropy T*S    EENTRO =        -0.00096920
  eigenvalues    EBANDS =     -8522.99258647
  atomic energy  EATOM  =     43931.24874940
  ---------------------------------------------------
  free energy    TOTEN  =     -1167.43029139 eV

  energy without entropy =    -1167.42932219  energy(sigma->0) =    -1167.42980679


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




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


    POTLOK:  cpu time    1.4419: real time    1.4422
    SETDIJ:  cpu time    0.0361: real time    0.0361
    TRIAL :  cpu time   11.8200: real time   11.8228
    CORREC:  cpu time    5.8936: real time    5.8950
    CHARGE:  cpu time    1.7388: real time    1.7390
    --------------------------------------------
      LOOP:  cpu time   20.9314: real time   20.9360

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3171974E-03  (-0.1701818E-03)
 number of electron     721.9999988 magnetization       2.0000001
 augmentation part       96.5056804 magnetization       0.9370112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       355.71659025
  Ewald energy   TEWEN  =     72614.12260858
  -Hartree energ DENC   =   -110698.96700936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2785.31133185
  PAW double counting   =     72170.53553240   -73802.28555215
  entropy T*S    EENTRO =        -0.00100764
  eigenvalues    EBANDS =     -8523.11189035
  atomic energy  EATOM  =     43931.24874940
  ---------------------------------------------------
  free energy    TOTEN  =     -1167.43060859 eV

  energy without entropy =    -1167.42960095  energy(sigma->0) =    -1167.43010477


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




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


    POTLOK:  cpu time    1.4524: real time    1.4526
    SETDIJ:  cpu time    0.0378: real time    0.0378
    TRIAL :  cpu time   11.8092: real time   11.8172
    CORREC:  cpu time    5.8809: real time    5.8817
    CHARGE:  cpu time    1.7710: real time    1.7712
    --------------------------------------------
      LOOP:  cpu time   20.9524: real time   20.9616

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3213096E-03  (-0.1701313E-03)
 number of electron     721.9999988 magnetization       2.0000001
 augmentation part       96.5053289 magnetization       0.9372915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       355.71659025
  Ewald energy   TEWEN  =     72614.12260858
  -Hartree energ DENC   =   -110698.84127461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2785.30990427
  PAW double counting   =     72170.45937589   -73802.19628675
  entropy T*S    EENTRO =        -0.00105242
  eigenvalues    EBANDS =     -8523.24958929
  atomic energy  EATOM  =     43931.24874940
  ---------------------------------------------------
  free energy    TOTEN  =     -1167.43092990 eV

  energy without entropy =    -1167.42987747  energy(sigma->0) =    -1167.43040369


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




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


    POTLOK:  cpu time    1.5381: real time    1.5384
    SETDIJ:  cpu time    0.0366: real time    0.0366
    TRIAL :  cpu time   11.8382: real time   11.8509
    CORREC:  cpu time    5.9005: real time    5.9015
    CHARGE:  cpu time    1.7573: real time    1.7575
    --------------------------------------------
      LOOP:  cpu time   21.0717: real time   21.0859

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3126727E-03  (-0.1570107E-03)
 number of electron     721.9999988 magnetization       2.0000001
 augmentation part       96.5049356 magnetization       0.9376165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       355.71659025
  Ewald energy   TEWEN  =     72614.12260858
  -Hartree energ DENC   =   -110698.69470694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2785.30826797
  PAW double counting   =     72170.37053634   -73802.09239699
  entropy T*S    EENTRO =        -0.00110376
  eigenvalues    EBANDS =     -8523.40983876
  atomic energy  EATOM  =     43931.24874940
  ---------------------------------------------------
  free energy    TOTEN  =     -1167.43124257 eV

  energy without entropy =    -1167.43013881  energy(sigma->0) =    -1167.43069069


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




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


    POTLOK:  cpu time    1.4438: real time    1.4444
    SETDIJ:  cpu time    0.0364: real time    0.0363
    TRIAL :  cpu time   11.8650: real time   11.8678
    CORREC:  cpu time    5.8966: real time    5.8980
    CHARGE:  cpu time    1.7222: real time    1.7224
    --------------------------------------------
      LOOP:  cpu time   20.9650: real time   20.9713

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2753524E-03  (-0.1203387E-03)
 number of electron     721.9999988 magnetization       2.0000001
 augmentation part       96.5045370 magnetization       0.9379667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       355.71659025
  Ewald energy   TEWEN  =     72614.12260858
  -Hartree energ DENC   =   -110698.52695004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2785.30644222
  PAW double counting   =     72170.26875158   -73801.97376451
  entropy T*S    EENTRO =        -0.00115843
  eigenvalues    EBANDS =     -8523.59284165
  atomic energy  EATOM  =     43931.24874940
  ---------------------------------------------------
  free energy    TOTEN  =     -1167.43151792 eV

  energy without entropy =    -1167.43035949  energy(sigma->0) =    -1167.43093871


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




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


    POTLOK:  cpu time    1.4458: real time    1.4462
    SETDIJ:  cpu time    0.0362: real time    0.0362
    TRIAL :  cpu time   11.8067: real time   11.8080
    CORREC:  cpu time    5.8940: real time    5.8949
    CHARGE:  cpu time    1.7451: real time    1.7454
    --------------------------------------------
      LOOP:  cpu time   20.9289: real time   20.9317

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1942209E-03  (-0.6162281E-04)
 number of electron     721.9999988 magnetization       2.0000001
 augmentation part       96.5042366 magnetization       0.9382767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       355.71659025
  Ewald energy   TEWEN  =     72614.12260858
  -Hartree energ DENC   =   -110698.34979334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2785.30460136
  PAW double counting   =     72170.16106343   -73801.84896833
  entropy T*S    EENTRO =        -0.00120638
  eigenvalues    EBANDS =     -8523.78540506
  atomic energy  EATOM  =     43931.24874940
  ---------------------------------------------------
  free energy    TOTEN  =     -1167.43171214 eV

  energy without entropy =    -1167.43050576  energy(sigma->0) =    -1167.43110895


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




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


    POTLOK:  cpu time    1.4409: real time    1.4412
    SETDIJ:  cpu time    0.0379: real time    0.0379
    TRIAL :  cpu time   11.8095: real time   11.8110
    CORREC:  cpu time    5.8807: real time    5.8833
    CHARGE:  cpu time    1.7401: real time    1.7403
    --------------------------------------------
      LOOP:  cpu time   20.9101: real time   20.9146

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8659170E-04  (-0.1354656E-04)
 number of electron     721.9999988 magnetization       2.0000001
 augmentation part       96.5041414 magnetization       0.9384468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       355.71659025
  Ewald energy   TEWEN  =     72614.12260858
  -Hartree energ DENC   =   -110698.20024542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2785.30323354
  PAW double counting   =     72170.06986959   -73801.74479242
  entropy T*S    EENTRO =        -0.00123229
  eigenvalues    EBANDS =     -8523.94660588
  atomic energy  EATOM  =     43931.24874940
  ---------------------------------------------------
  free energy    TOTEN  =     -1167.43179874 eV

  energy without entropy =    -1167.43056645  energy(sigma->0) =    -1167.43118259


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




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


    POTLOK:  cpu time    1.4519: real time    1.4522
    SETDIJ:  cpu time    0.0377: real time    0.0377
    TRIAL :  cpu time   11.8282: real time   11.8298
    CORREC:  cpu time    5.8840: real time    5.8941
    CHARGE:  cpu time    1.7528: real time    1.7531
    --------------------------------------------
      LOOP:  cpu time   20.9558: real time   20.9680

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1679650E-04  (-0.6977087E-05)
 number of electron     721.9999988 magnetization       2.0000001
 augmentation part       96.5042932 magnetization       0.9386003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       355.71659025
  Ewald energy   TEWEN  =     72614.12260858
  -Hartree energ DENC   =   -110698.12862505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2785.30283653
  PAW double counting   =     72170.02618082   -73801.69681436
  entropy T*S    EENTRO =        -0.00125500
  eigenvalues    EBANDS =     -8524.02210942
  atomic energy  EATOM  =     43931.24874940
  ---------------------------------------------------
  free energy    TOTEN  =     -1167.43181553 eV

  energy without entropy =    -1167.43056053  energy(sigma->0) =    -1167.43118803


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




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


    POTLOK:  cpu time    1.4454: real time    1.4458
    SETDIJ:  cpu time    0.0363: real time    0.0363
    TRIAL :  cpu time   11.8110: real time   11.8123
    CORREC:  cpu time    5.8961: real time    5.8971
    CHARGE:  cpu time    1.7419: real time    1.7421
    --------------------------------------------
      LOOP:  cpu time   20.9320: real time   20.9348

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7434741E-05  (-0.1026608E-04)
 number of electron     721.9999988 magnetization       2.0000001
 augmentation part       96.5049245 magnetization       0.9387383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       355.71659025
  Ewald energy   TEWEN  =     72614.12260858
  -Hartree energ DENC   =   -110698.09976444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2785.30368742
  PAW double counting   =     72170.00837027   -73801.68478948
  entropy T*S    EENTRO =        -0.00127482
  eigenvalues    EBANDS =     -8524.04601997
  atomic energy  EATOM  =     43931.24874940
  ---------------------------------------------------
  free energy    TOTEN  =     -1167.43182297 eV

  energy without entropy =    -1167.43054814  energy(sigma->0) =    -1167.43118556


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




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


    POTLOK:  cpu time    1.4527: real time    1.4531
    SETDIJ:  cpu time    0.0365: real time    0.0365
    TRIAL :  cpu time   11.8078: real time   11.8091
    CORREC:  cpu time    5.8981: real time    5.8989
    CHARGE:  cpu time    1.7339: real time    1.7342
    --------------------------------------------
      LOOP:  cpu time   20.9303: real time   20.9331

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1038328E-04  (-0.4520655E-05)
 number of electron     721.9999988 magnetization       2.0000001
 augmentation part       96.5053102 magnetization       0.9387170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       355.71659025
  Ewald energy   TEWEN  =     72614.12260858
  -Hartree energ DENC   =   -110698.14899984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2785.30695272
  PAW double counting   =     72170.03695029   -73801.73870890
  entropy T*S    EENTRO =        -0.00127185
  eigenvalues    EBANDS =     -8523.97470103
  atomic energy  EATOM  =     43931.24874940
  ---------------------------------------------------
  free energy    TOTEN  =     -1167.43183335 eV

  energy without entropy =    -1167.43056150  energy(sigma->0) =    -1167.43119743


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




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


    POTLOK:  cpu time    1.4427: real time    1.4431
    SETDIJ:  cpu time    0.0365: real time    0.0365
    TRIAL :  cpu time   11.9160: real time   11.9606
    CORREC:  cpu time    5.8958: real time    5.9153
    CHARGE:  cpu time    1.7363: real time    1.7373
    --------------------------------------------
      LOOP:  cpu time   21.0285: real time   21.0939

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4501846E-05  (-0.9636409E-06)
 number of electron     721.9999988 magnetization       2.0000001
 augmentation part       96.5053814 magnetization       0.9386744

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       355.71659025
  Ewald energy   TEWEN  =     72614.12260858
  -Hartree energ DENC   =   -110698.21614354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2785.30887323
  PAW double counting   =     72170.07609735   -73801.79367697
  entropy T*S    EENTRO =        -0.00126661
  eigenvalues    EBANDS =     -8523.89366431
  atomic energy  EATOM  =     43931.24874940
  ---------------------------------------------------
  free energy    TOTEN  =     -1167.43183785 eV

  energy without entropy =    -1167.43057124  energy(sigma->0) =    -1167.43120455


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




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


    POTLOK:  cpu time    1.4426: real time    1.4428
    SETDIJ:  cpu time    0.0362: real time    0.0361
    TRIAL :  cpu time   11.8162: real time   11.8188
    CORREC:  cpu time    5.8928: real time    5.8938
    CHARGE:  cpu time    1.7194: real time    1.7199
    --------------------------------------------
      LOOP:  cpu time   20.9084: real time   20.9127

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9329815E-06  (-0.1178324E-05)
 number of electron     721.9999988 magnetization       2.0000001
 augmentation part       96.5053137 magnetization       0.9386096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       355.71659025
  Ewald energy   TEWEN  =     72614.12260858
  -Hartree energ DENC   =   -110698.24394613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2785.30917847
  PAW double counting   =     72170.09127893   -73801.81198272
  entropy T*S    EENTRO =        -0.00126170
  eigenvalues    EBANDS =     -8523.86304896
  atomic energy  EATOM  =     43931.24874940
  ---------------------------------------------------
  free energy    TOTEN  =     -1167.43183878 eV

  energy without entropy =    -1167.43057709  energy(sigma->0) =    -1167.43120793


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




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


    POTLOK:  cpu time    1.4401: real time    1.4404
    SETDIJ:  cpu time    0.0361: real time    0.0361
    TRIAL :  cpu time   11.8110: real time   11.8127
    CORREC:  cpu time    5.8838: real time    5.8846
    CHARGE:  cpu time    1.7343: real time    1.7346
    --------------------------------------------
      LOOP:  cpu time   20.9066: real time   20.9097

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1162509E-05  (-0.3639920E-05)
 number of electron     721.9999988 magnetization       2.0000001
 augmentation part       96.5048304 magnetization       0.9385132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       355.71659025
  Ewald energy   TEWEN  =     72614.12260858
  -Hartree energ DENC   =   -110698.26534284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2785.30868452
  PAW double counting   =     72170.09849646   -73801.81705044
  entropy T*S    EENTRO =        -0.00126529
  eigenvalues    EBANDS =     -8523.84331419
  atomic energy  EATOM  =     43931.24874940
  ---------------------------------------------------
  free energy    TOTEN  =     -1167.43183995 eV

  energy without entropy =    -1167.43057466  energy(sigma->0) =    -1167.43120730


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




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


    POTLOK:  cpu time    1.4487: real time    1.4493
    SETDIJ:  cpu time    0.0358: real time    0.0358
    TRIAL :  cpu time   11.8268: real time   11.8302
    CORREC:  cpu time    5.9072: real time    5.9085
    CHARGE:  cpu time    1.7371: real time    1.7373
    --------------------------------------------
      LOOP:  cpu time   20.9568: real time   20.9621

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3622292E-05  (-0.1770847E-05)
 number of electron     721.9999988 magnetization       2.0000001
 augmentation part       96.5045340 magnetization       0.9385219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       355.71659025
  Ewald energy   TEWEN  =     72614.12260858
  -Hartree energ DENC   =   -110698.25991988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2785.30575390
  PAW double counting   =     72170.07472033   -73801.77549399
  entropy T*S    EENTRO =        -0.00127556
  eigenvalues    EBANDS =     -8523.86358688
  atomic energy  EATOM  =     43931.24874940
  ---------------------------------------------------
  free energy    TOTEN  =     -1167.43184357 eV

  energy without entropy =    -1167.43056801  energy(sigma->0) =    -1167.43120579


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




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


    POTLOK:  cpu time    1.4589: real time    1.4594
    SETDIJ:  cpu time    0.0359: real time    0.0359
    TRIAL :  cpu time   11.8234: real time   11.8252
    CORREC:  cpu time    5.8895: real time    5.8923
    CHARGE:  cpu time    1.7326: real time    1.7337
    --------------------------------------------
      LOOP:  cpu time   20.9414: real time   20.9476

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1846667E-05  (-0.3473296E-06)
 number of electron     721.9999988 magnetization       2.0000001
 augmentation part       96.5044825 magnetization       0.9385465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       355.71659025
  Ewald energy   TEWEN  =     72614.12260858
  -Hartree energ DENC   =   -110698.22873435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2785.30404174
  PAW double counting   =     72170.04653685   -73801.73604996
  entropy T*S    EENTRO =        -0.00128058
  eigenvalues    EBANDS =     -8523.90431236
  atomic energy  EATOM  =     43931.24874940
  ---------------------------------------------------
  free energy    TOTEN  =     -1167.43184542 eV

  energy without entropy =    -1167.43056483  energy(sigma->0) =    -1167.43120512


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




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


    POTLOK:  cpu time    1.4406: real time    1.4410
    SETDIJ:  cpu time    0.0377: real time    0.0377
    TRIAL :  cpu time   11.8107: real time   11.8158
    CORREC:  cpu time    5.8772: real time    5.8796
    CHARGE:  cpu time    1.7360: real time    1.7367
    --------------------------------------------
      LOOP:  cpu time   20.9034: real time   20.9120

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3617024E-06  (-0.3703992E-06)
 number of electron     721.9999988 magnetization       2.0000001
 augmentation part       96.5045107 magnetization       0.9385846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       355.71659025
  Ewald energy   TEWEN  =     72614.12260858
  -Hartree energ DENC   =   -110698.21428582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2785.30375979
  PAW double counting   =     72170.03744135   -73801.72493116
  entropy T*S    EENTRO =        -0.00128628
  eigenvalues    EBANDS =     -8523.92049759
  atomic energy  EATOM  =     43931.24874940
  ---------------------------------------------------
  free energy    TOTEN  =     -1167.43184578 eV

  energy without entropy =    -1167.43055950  energy(sigma->0) =    -1167.43120264


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


  average scaling for gradient   0.8062


 average (electrostatic) potential at core
  the test charge radii are     0.9521  0.9430  0.5201  0.6991  0.7089  0.9406  0.7215
  (the norm of the test charge is              1.0000)
       1 -41.8362       2 -41.7897       3 -41.8357       4 -41.7894       5 -41.8842
       6 -41.9919       7 -75.1187       8 -73.1374       9 -73.2271      10 -73.1829
      11 -41.3258      12 -41.2990      13 -41.3456      14 -41.5711      15 -41.6143
      16 -41.6004      17 -41.2912      18 -41.2665      19 -41.2573      20 -41.2331
      21 -41.6139      22 -41.6002      23 -41.6233      24 -41.5751      25 -41.3428
      26 -41.5708      27 -41.3437      28 -41.5907      29 -41.3255      30 -41.2988
      31 -41.2572      32 -41.2332      33 -41.2921      34 -41.2653      35 -39.7695
      36 -39.9506      37 -39.9466      38 -39.8940      39 -58.8459      40 -58.8228
      41 -58.8163      42 -58.7809      43 -58.8095      44 -58.7885      45 -58.8333
      46 -58.8113      47 -58.8429      48 -58.8221      49 -58.8092      50 -58.7884
      51 -58.7799      52 -58.7525      53 -58.8179      54 -58.7805      55 -58.7974
      56 -58.7582      57 -58.8455      58 -58.8227      59 -58.8429      60 -58.8222
      61 -58.8345      62 -58.8108      63 -58.1145      64 -58.0955      65 -58.1003
      66 -58.1647      67 -58.1962      68 -58.1848      69 -58.0719      70 -58.0739
      71 -58.0585      72 -58.0418      73 -58.1960      74 -58.1846      75 -58.1846
      76 -58.1781      77 -58.1007      78 -58.1644      79 -58.1204      80 -58.1845
      81 -58.1142      82 -58.0952      83 -58.0585      84 -58.0420      85 -58.0728
      86 -58.0728      87 -59.7495      88 -59.7353      89 -59.7124      90 -59.7217
      91 -59.7568      92 -59.7450      93 -59.7141      94 -59.7076      95 -59.6967
      96 -59.6842      97 -59.7565      98 -59.7447      99 -59.7499     100 -59.7375
     101 -59.7127     102 -59.7213     103 -59.7374     104 -59.7442     105 -59.7491
     106 -59.7351     107 -59.6967     108 -59.6843     109 -59.7147     110 -59.7065
     111 -56.2785     112 -73.6124     113 -73.5806     114 -73.6768     115 -73.6558
     116 -73.6989     117 -73.6705     118 -73.6583     119 -73.5789     120 -73.7037
     121 -73.6774     122 -73.6986     123 -73.6704     124 -73.6380     125 -73.5615
     126 -73.6784     127 -73.6556     128 -73.5864     129 -73.5461     130 -73.6120
     131 -73.5805     132 -73.7037     133 -73.6775     134 -73.6596     135 -73.5787
     136 -74.1766     137 -74.1629     138 -74.2634     139 -74.1564     140 -74.2898
     141 -74.2771     142 -74.1761     143 -74.1627     144 -74.1432     145 -74.0147
     146 -74.2641     147 -74.1563     148 -97.8221     149 -97.7803     150 -97.8218
     151 -97.7797     152 -81.2001     153 -81.2005     154 -81.1333     155 -81.1697
     156 -81.1230     157 -81.1230     158 -81.2001     159 -81.1997     160 -81.1785
     161 -81.2214     162 -81.1313     163 -81.1697     164 -78.6617
 
 
 
 E-fermi :  -3.3436     XC(G=0):  -2.6879     alpha+bet : -1.8377


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.1444      1.00000
      2     -27.1439      1.00000
      3     -27.1307      1.00000
      4     -27.0781      1.00000
      5     -27.0776      1.00000
      6     -27.0630      1.00000
      7     -26.5363      1.00000
      8     -26.4899      1.00000
      9     -26.4798      1.00000
     10     -26.4599      1.00000
     11     -26.4129      1.00000
     12     -26.3845      1.00000
     13     -26.3860      1.00000
     14     -26.3607      1.00000
     15     -26.3617      1.00000
     16     -26.3445      1.00000
     17     -26.3191      1.00000
     18     -26.2709      1.00000
     19     -26.2705      1.00000
     20     -26.2572      1.00000
     21     -26.2001      1.00000
     22     -26.1995      1.00000
     23     -26.2016      1.00000
     24     -26.1839      1.00000
     25     -21.4540      1.00000
     26     -21.3649      1.00000
     27     -21.3327      1.00000
     28     -21.3325      1.00000
     29     -21.3012      1.00000
     30     -21.2960      1.00000
     31     -21.2507      1.00000
     32     -21.2397      1.00000
     33     -21.2267      1.00000
     34     -21.2059      1.00000
     35     -21.1977      1.00000
     36     -21.1782      1.00000
     37     -21.1401      1.00000
     38     -21.0739      1.00000
     39     -21.0655      1.00000
     40     -21.0480      1.00000
     41     -21.0268      1.00000
     42     -21.0195      1.00000
     43     -21.0130      1.00000
     44     -20.4679      1.00000
     45     -20.4404      1.00000
     46     -20.4256      1.00000
     47     -20.4149      1.00000
     48     -20.4029      1.00000
     49     -20.4023      1.00000
     50     -18.9271      1.00000
     51     -18.8391      1.00000
     52     -18.8362      1.00000
     53     -18.8304      1.00000
     54     -18.8020      1.00000
     55     -18.7846      1.00000
     56     -18.5499      1.00000
     57     -18.5449      1.00000
     58     -18.5387      1.00000
     59     -18.4886      1.00000
     60     -18.4844      1.00000
     61     -18.4628      1.00000
     62     -17.9526      1.00000
     63     -17.8476      1.00000
     64     -17.8418      1.00000
     65     -17.8350      1.00000
     66     -17.8063      1.00000
     67     -17.7957      1.00000
     68     -17.5705      1.00000
     69     -17.5595      1.00000
     70     -17.5521      1.00000
     71     -17.5162      1.00000
     72     -17.5115      1.00000
     73     -17.4889      1.00000
     74     -17.4222      1.00000
     75     -17.4177      1.00000
     76     -17.3808      1.00000
     77     -17.3763      1.00000
     78     -15.7200      1.00000
     79     -15.7008      1.00000
     80     -15.6924      1.00000
     81     -15.6738      1.00000
     82     -15.6332      1.00000
     83     -15.6213      1.00000
     84     -15.6085      1.00000
     85     -15.6001      1.00000
     86     -15.5933      1.00000
     87     -15.5843      1.00000
     88     -15.5608      1.00000
     89     -15.5535      1.00000
     90     -15.4199      1.00000
     91     -15.3873      1.00000
     92     -15.3857      1.00000
     93     -15.3525      1.00000
     94     -15.3331      1.00000
     95     -15.3100      1.00000
     96     -15.2636      1.00000
     97     -14.2274      1.00000
     98     -14.2165      1.00000
     99     -14.1931      1.00000
    100     -14.0998      1.00000
    101     -14.0774      1.00000
    102     -14.0566      1.00000
    103     -14.0523      1.00000
    104     -14.0488      1.00000
    105     -14.0451      1.00000
    106     -14.0206      1.00000
    107     -13.9989      1.00000
    108     -13.9853      1.00000
    109     -13.9077      1.00000
    110     -13.7843      1.00000
    111     -13.7830      1.00000
    112     -13.7750      1.00000
    113     -13.7286      1.00000
    114     -13.7017      1.00000
    115     -13.2311      1.00000
    116     -13.2212      1.00000
    117     -13.1959      1.00000
    118     -13.1404      1.00000
    119     -13.0901      1.00000
    120     -13.0710      1.00000
    121     -13.0654      1.00000
    122     -13.0197      1.00000
    123     -13.0112      1.00000
    124     -13.0014      1.00000
    125     -12.9474      1.00000
    126     -12.9224      1.00000
    127     -12.6409      1.00000
    128     -12.2798      1.00000
    129     -12.2679      1.00000
    130     -12.2556      1.00000
    131     -12.2121      1.00000
    132     -12.2048      1.00000
    133     -11.7635      1.00000
    134     -11.2908      1.00000
    135     -11.2846      1.00000
    136     -11.2767      1.00000
    137     -11.2052      1.00000
    138     -11.1815      1.00000
    139     -11.1501      1.00000
    140     -11.0340      1.00000
    141     -11.0154      1.00000
    142     -11.0088      1.00000
    143     -10.9953      1.00000
    144     -10.9751      1.00000
    145     -10.9697      1.00000
    146     -10.9174      1.00000
    147     -10.9056      1.00000
    148     -10.8915      1.00000
    149     -10.8869      1.00000
    150     -10.8627      1.00000
    151     -10.8337      1.00000
    152     -10.7818      1.00000
    153     -10.7634      1.00000
    154     -10.7290      1.00000
    155     -10.7276      1.00000
    156     -10.7143      1.00000
    157     -10.6602      1.00000
    158     -10.6581      1.00000
    159     -10.6425      1.00000
    160     -10.5588      1.00000
    161     -10.5480      1.00000
    162     -10.5461      1.00000
    163     -10.5269      1.00000
    164     -10.5205      1.00000
    165     -10.5001      1.00000
    166     -10.3360      1.00000
    167     -10.3340      1.00000
    168     -10.3037      1.00000
    169     -10.1743      1.00000
    170     -10.1697      1.00000
    171     -10.1683      1.00000
    172     -10.1144      1.00000
    173     -10.1084      1.00000
    174     -10.1012      1.00000
    175     -10.0708      1.00000
    176     -10.0709      1.00000
    177     -10.0691      1.00000
    178     -10.0437      1.00000
    179     -10.0381      1.00000
    180     -10.0282      1.00000
    181     -10.0178      1.00000
    182     -10.0069      1.00000
    183      -9.9688      1.00000
    184      -9.9673      1.00000
    185      -9.9380      1.00000
    186      -9.8764      1.00000
    187      -9.8363      1.00000
    188      -9.8185      1.00000
    189      -9.8161      1.00000
    190      -9.7645      1.00000
    191      -9.7229      1.00000
    192      -9.7113      1.00000
    193      -9.6217      1.00000
    194      -9.6092      1.00000
    195      -9.5999      1.00000
    196      -9.5114      1.00000
    197      -9.5077      1.00000
    198      -9.4936      1.00000
    199      -9.4734      1.00000
    200      -9.4572      1.00000
    201      -9.4552      1.00000
    202      -9.4474      1.00000
    203      -9.4349      1.00000
    204      -9.4226      1.00000
    205      -9.4219      1.00000
    206      -9.3786      1.00000
    207      -9.3736      1.00000
    208      -9.3672      1.00000
    209      -9.3566      1.00000
    210      -9.3550      1.00000
    211      -9.3250      1.00000
    212      -9.3196      1.00000
    213      -9.3088      1.00000
    214      -9.3079      1.00000
    215      -9.2923      1.00000
    216      -9.2588      1.00000
    217      -9.2430      1.00000
    218      -9.2364      1.00000
    219      -9.2280      1.00000
    220      -9.2184      1.00000
    221      -9.2114      1.00000
    222      -9.2035      1.00000
    223      -9.1964      1.00000
    224      -9.1958      1.00000
    225      -9.1960      1.00000
    226      -9.1896      1.00000
    227      -9.1554      1.00000
    228      -9.1396      1.00000
    229      -9.1385      1.00000
    230      -9.1152      1.00000
    231      -9.0594      1.00000
    232      -9.0446      1.00000
    233      -9.0416      1.00000
    234      -8.9795      1.00000
    235      -8.9749      1.00000
    236      -8.9316      1.00000
    237      -8.9099      1.00000
    238      -8.7551      1.00000
    239      -8.6895      1.00000
    240      -8.5494      1.00000
    241      -8.4522      1.00000
    242      -8.3744      1.00000
    243      -8.3603      1.00000
    244      -8.3196      1.00000
    245      -8.2754      1.00000
    246      -8.2616      1.00000
    247      -8.2231      1.00000
    248      -8.2190      1.00000
    249      -8.1765      1.00000
    250      -8.1625      1.00000
    251      -8.1600      1.00000
    252      -8.0667      1.00000
    253      -8.0475      1.00000
    254      -8.0395      1.00000
    255      -8.0090      1.00000
    256      -7.9696      1.00000
    257      -7.9183      1.00000
    258      -7.8866      1.00000
    259      -7.8145      1.00000
    260      -7.7972      1.00000
    261      -7.7235      1.00000
    262      -7.7099      1.00000
    263      -7.6943      1.00000
    264      -7.6862      1.00000
    265      -7.6347      1.00000
    266      -7.5802      1.00000
    267      -7.5471      1.00000
    268      -7.4756      1.00000
    269      -7.3587      1.00000
    270      -7.3103      1.00000
    271      -7.2815      1.00000
    272      -7.2682      1.00000
    273      -7.2340      1.00000
    274      -7.2158      1.00000
    275      -7.1700      1.00000
    276      -7.1525      1.00000
    277      -7.1487      1.00000
    278      -7.1065      1.00000
    279      -7.0972      1.00000
    280      -7.0737      1.00000
    281      -7.0599      1.00000
    282      -7.0264      1.00000
    283      -7.0236      1.00000
    284      -7.0227      1.00000
    285      -6.9824      1.00000
    286      -6.9738      1.00000
    287      -6.9628      1.00000
    288      -6.9426      1.00000
    289      -6.9410      1.00000
    290      -6.8664      1.00000
    291      -6.8642      1.00000
    292      -6.8577      1.00000
    293      -6.8548      1.00000
    294      -6.7268      1.00000
    295      -6.6845      1.00000
    296      -6.6611      1.00000
    297      -6.6396      1.00000
    298      -6.6133      1.00000
    299      -6.5588      1.00000
    300      -6.5526      1.00000
    301      -6.5179      1.00000
    302      -6.4427      1.00000
    303      -6.0778      1.00000
    304      -6.0297      1.00000
    305      -6.0087      1.00000
    306      -5.9545      1.00000
    307      -5.9437      1.00000
    308      -5.9337      1.00000
    309      -5.9326      1.00000
    310      -5.9303      1.00000
    311      -5.8688      1.00000
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    325      -5.0553      1.00000
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    328      -5.0404      1.00000
    329      -5.0188      1.00000
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    447       2.2824      0.00000
    448       2.3067      0.00000
    449       2.3457      0.00000
    450       2.3568      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.1444      1.00000
      2     -27.1439      1.00000
      3     -27.1306      1.00000
      4     -27.0781      1.00000
      5     -27.0776      1.00000
      6     -27.0630      1.00000
      7     -26.5310      1.00000
      8     -26.4899      1.00000
      9     -26.4700      1.00000
     10     -26.4455      1.00000
     11     -26.4103      1.00000
     12     -26.3831      1.00000
     13     -26.3856      1.00000
     14     -26.3626      1.00000
     15     -26.3408      1.00000
     16     -26.3441      1.00000
     17     -26.3187      1.00000
     18     -26.2709      1.00000
     19     -26.2705      1.00000
     20     -26.2571      1.00000
     21     -26.2002      1.00000
     22     -26.1996      1.00000
     23     -26.2008      1.00000
     24     -26.1839      1.00000
     25     -21.3604      1.00000
     26     -21.3324      1.00000
     27     -21.3322      1.00000
     28     -21.3045      1.00000
     29     -21.2952      1.00000
     30     -21.2497      1.00000
     31     -21.2360      1.00000
     32     -21.2078      1.00000
     33     -21.2054      1.00000
     34     -21.1775      1.00000
     35     -21.1699      1.00000
     36     -21.1382      1.00000
     37     -21.0738      1.00000
     38     -21.0654      1.00000
     39     -21.0473      1.00000
     40     -21.0262      1.00000
     41     -21.0186      1.00000
     42     -21.0128      1.00000
     43     -20.4675      1.00000
     44     -20.4403      1.00000
     45     -20.4249      1.00000
     46     -20.4140      1.00000
     47     -20.4012      1.00000
     48     -20.4009      1.00000
     49     -19.6857      1.00000
     50     -18.9260      1.00000
     51     -18.8383      1.00000
     52     -18.8359      1.00000
     53     -18.8283      1.00000
     54     -18.7998      1.00000
     55     -18.7817      1.00000
     56     -18.5497      1.00000
     57     -18.5447      1.00000
     58     -18.5374      1.00000
     59     -18.4878      1.00000
     60     -18.4836      1.00000
     61     -18.4628      1.00000
     62     -17.9514      1.00000
     63     -17.8468      1.00000
     64     -17.8408      1.00000
     65     -17.8335      1.00000
     66     -17.8040      1.00000
     67     -17.7927      1.00000
     68     -17.5701      1.00000
     69     -17.5593      1.00000
     70     -17.5501      1.00000
     71     -17.5146      1.00000
     72     -17.5103      1.00000
     73     -17.4884      1.00000
     74     -17.4219      1.00000
     75     -17.4175      1.00000
     76     -17.3808      1.00000
     77     -17.3762      1.00000
     78     -15.7184      1.00000
     79     -15.7004      1.00000
     80     -15.6919      1.00000
     81     -15.6709      1.00000
     82     -15.6328      1.00000
     83     -15.6187      1.00000
     84     -15.6065      1.00000
     85     -15.5994      1.00000
     86     -15.5919      1.00000
     87     -15.5829      1.00000
     88     -15.5582      1.00000
     89     -15.5504      1.00000
     90     -15.4195      1.00000
     91     -15.3872      1.00000
     92     -15.3849      1.00000
     93     -15.3511      1.00000
     94     -15.3322      1.00000
     95     -15.3097      1.00000
     96     -15.2459      1.00000
     97     -14.2261      1.00000
     98     -14.2146      1.00000
     99     -14.1873      1.00000
    100     -14.0973      1.00000
    101     -14.0771      1.00000
    102     -14.0552      1.00000
    103     -14.0484      1.00000
    104     -14.0446      1.00000
    105     -14.0396      1.00000
    106     -14.0172      1.00000
    107     -13.9948      1.00000
    108     -13.9843      1.00000
    109     -13.9033      1.00000
    110     -13.7815      1.00000
    111     -13.7801      1.00000
    112     -13.7662      1.00000
    113     -13.7200      1.00000
    114     -13.6888      1.00000
    115     -13.2301      1.00000
    116     -13.2196      1.00000
    117     -13.1907      1.00000
    118     -13.1369      1.00000
    119     -13.0899      1.00000
    120     -13.0667      1.00000
    121     -13.0601      1.00000
    122     -13.0166      1.00000
    123     -13.0093      1.00000
    124     -12.9940      1.00000
    125     -12.9396      1.00000
    126     -12.9105      1.00000
    127     -12.6377      1.00000
    128     -12.2782      1.00000
    129     -12.2653      1.00000
    130     -12.2525      1.00000
    131     -12.2081      1.00000
    132     -12.2011      1.00000
    133     -11.7608      1.00000
    134     -11.2871      1.00000
    135     -11.2811      1.00000
    136     -11.2734      1.00000
    137     -11.2005      1.00000
    138     -11.1732      1.00000
    139     -11.1479      1.00000
    140     -11.0303      1.00000
    141     -11.0117      1.00000
    142     -11.0050      1.00000
    143     -10.9944      1.00000
    144     -10.9733      1.00000
    145     -10.9682      1.00000
    146     -10.9156      1.00000
    147     -10.8978      1.00000
    148     -10.8902      1.00000
    149     -10.8857      1.00000
    150     -10.8535      1.00000
    151     -10.8308      1.00000
    152     -10.7734      1.00000
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    160     -10.5557      1.00000
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    165     -10.4973      1.00000
    166     -10.3346      1.00000
    167     -10.3324      1.00000
    168     -10.3005      1.00000
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    174     -10.1005      1.00000
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    178     -10.0435      1.00000
    179     -10.0379      1.00000
    180     -10.0280      1.00000
    181     -10.0161      1.00000
    182     -10.0042      1.00000
    183      -9.9665      1.00000
    184      -9.9649      1.00000
    185      -9.9379      1.00000
    186      -9.8616      1.00000
    187      -9.8355      1.00000
    188      -9.8175      1.00000
    189      -9.8145      1.00000
    190      -9.7636      1.00000
    191      -9.7218      1.00000
    192      -9.7099      1.00000
    193      -9.6113      1.00000
    194      -9.6076      1.00000
    195      -9.5990      1.00000
    196      -9.5091      1.00000
    197      -9.4937      1.00000
    198      -9.4907      1.00000
    199      -9.4720      1.00000
    200      -9.4551      1.00000
    201      -9.4463      1.00000
    202      -9.4454      1.00000
    203      -9.4330      1.00000
    204      -9.4213      1.00000
    205      -9.4173      1.00000
    206      -9.3781      1.00000
    207      -9.3716      1.00000
    208      -9.3664      1.00000
    209      -9.3558      1.00000
    210      -9.3525      1.00000
    211      -9.3218      1.00000
    212      -9.3188      1.00000
    213      -9.3080      1.00000
    214      -9.3061      1.00000
    215      -9.2916      1.00000
    216      -9.2584      1.00000
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    218      -9.2268      1.00000
    219      -9.2204      1.00000
    220      -9.2180      1.00000
    221      -9.2096      1.00000
    222      -9.2031      1.00000
    223      -9.1962      1.00000
    224      -9.1959      1.00000
    225      -9.1955      1.00000
    226      -9.1893      1.00000
    227      -9.1399      1.00000
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    230      -9.1152      1.00000
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    255      -7.9638      1.00000
    256      -7.9173      1.00000
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    259      -7.7537      1.00000
    260      -7.7344      1.00000
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    262      -7.6759      1.00000
    263      -7.6427      1.00000
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    300      -6.4409      1.00000
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    440       2.1197      0.00000
    441       2.1519      0.00000
    442       2.1548      0.00000
    443       2.1601      0.00000
    444       2.1923      0.00000
    445       2.2052      0.00000
    446       2.2261      0.00000
    447       2.2807      0.00000
    448       2.3203      0.00000
    449       2.3547      0.00000
    450       2.3915      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
-14.315   0.002  -0.000   0.001  -0.001 -14.427   0.002  -0.000
  0.002 -14.327   0.009  -0.000  -0.001   0.002 -14.439   0.008
 -0.000   0.009 -14.326   0.001   0.003  -0.000   0.008 -14.437
  0.001  -0.000   0.001 -14.338   0.002   0.001  -0.000   0.001
 -0.001  -0.001   0.003   0.002 -14.331  -0.001  -0.001   0.003
-14.427   0.002  -0.000   0.001  -0.001 -14.479   0.002  -0.000
  0.002 -14.439   0.008  -0.000  -0.001   0.002 -14.490   0.008
 -0.000   0.008 -14.437   0.001   0.003  -0.000   0.008 -14.488
  0.001  -0.000   0.001 -14.448   0.002   0.001  -0.000   0.001
 -0.001  -0.001   0.003   0.002 -14.443  -0.001  -0.001   0.003
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001  -0.000
  0.001   0.002   0.001  -0.000  -0.001   0.001   0.002   0.001
 -0.000  -0.002  -0.003   0.001  -0.000  -0.000  -0.002  -0.003
 -0.004  -0.000  -0.001   0.001   0.001  -0.004  -0.000  -0.001
  0.001   0.002   0.001  -0.000  -0.000   0.001   0.001   0.001
 -0.000  -0.003  -0.004   0.001  -0.000  -0.000  -0.002  -0.003
 -0.005  -0.000  -0.001   0.001   0.001  -0.004  -0.000  -0.001
 pseudopotential strength for first ion, spin component:           2
-14.315   0.002  -0.001   0.001  -0.001 -14.427   0.002  -0.000
  0.002 -14.327   0.009  -0.000  -0.001   0.002 -14.438   0.009
 -0.001   0.009 -14.326   0.001   0.003  -0.000   0.009 -14.437
  0.001  -0.000   0.001 -14.337   0.002   0.000  -0.000   0.001
 -0.001  -0.001   0.003   0.002 -14.331  -0.001  -0.001   0.003
-14.427   0.002  -0.000   0.000  -0.001 -14.479   0.002  -0.000
  0.002 -14.438   0.009  -0.000  -0.001   0.002 -14.490   0.008
 -0.000   0.009 -14.437   0.001   0.003  -0.000   0.008 -14.488
  0.000  -0.000   0.001 -14.448   0.002   0.000  -0.000   0.001
 -0.001  -0.001   0.003   0.002 -14.442  -0.001  -0.001   0.003
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001  -0.000
  0.001   0.002   0.001  -0.000  -0.001   0.001   0.002   0.001
 -0.000  -0.002  -0.003   0.001  -0.000  -0.000  -0.002  -0.003
 -0.004  -0.000  -0.001   0.001   0.001  -0.004  -0.000  -0.001
  0.001   0.002   0.001  -0.000  -0.000   0.001   0.001   0.001
 -0.000  -0.003  -0.004   0.001  -0.000  -0.000  -0.002  -0.003
 -0.005  -0.000  -0.001   0.001   0.001  -0.004  -0.000  -0.001
 total augmentation occupancy for first ion, spin component:           1
  5.305  -0.001  -0.029  -1.004  -0.102  -3.248   0.001   0.024   0.967   0.097   0.027  -0.006  -0.036  -0.014  -0.880   0.006
 -0.001   3.493   0.881  -0.056  -0.690   0.001  -1.526  -0.835   0.055   0.719  -0.293   0.049   0.583  -0.158  -0.018  -0.102
 -0.029   0.881   5.261  -0.038   0.022   0.024  -0.835  -3.206   0.038  -0.061   0.212  -0.037  -0.009  -0.933   0.006  -0.005
 -1.004  -0.056  -0.038   2.980   0.078   0.966   0.055   0.038  -0.982  -0.076  -0.023   0.006  -0.016   0.023   0.401   0.003
 -0.102  -0.690   0.022   0.078   3.473   0.097   0.719  -0.061  -0.076  -1.540   0.429  -0.072  -0.737  -0.092   0.059   0.124
 -3.248   0.001   0.024   0.966   0.097   3.190  -0.001  -0.019  -0.928  -0.091  -0.029   0.008   0.034   0.014   0.841  -0.007
  0.001  -1.526  -0.835   0.055   0.719  -0.001   1.556   0.792  -0.055  -0.746   0.296  -0.061  -0.565   0.148   0.017   0.114
  0.024  -0.835  -3.206   0.038  -0.061  -0.019   0.792   3.148  -0.037   0.099  -0.215   0.046   0.013   0.893  -0.005   0.002
  0.967   0.055   0.038  -0.982  -0.076  -0.928  -0.055  -0.037   0.980   0.074   0.023  -0.007   0.016  -0.022  -0.385  -0.003
  0.097   0.719  -0.061  -0.076  -1.540  -0.091  -0.746   0.099   0.074   1.600  -0.435   0.090   0.715   0.090  -0.056  -0.142
  0.027  -0.293   0.212  -0.023   0.429  -0.029   0.296  -0.215   0.023  -0.435   2.817  -0.787   0.054   0.014  -0.011  -0.027
 -0.006   0.049  -0.037   0.006  -0.072   0.008  -0.061   0.046  -0.007   0.090  -0.787   0.243  -0.043  -0.014   0.004   0.011
 -0.036   0.583  -0.009  -0.016  -0.737   0.034  -0.565   0.013   0.016   0.715   0.054  -0.043   0.502   0.035  -0.004  -0.104
 -0.014  -0.158  -0.933   0.023  -0.092   0.014   0.148   0.893  -0.022   0.090   0.014  -0.014   0.035   0.405   0.004  -0.007
 -0.880  -0.018   0.006   0.401   0.059   0.841   0.017  -0.005  -0.385  -0.056  -0.011   0.004  -0.004   0.004   0.399   0.001
  0.006  -0.102  -0.005   0.003   0.124  -0.007   0.114   0.002  -0.003  -0.142  -0.027   0.011  -0.104  -0.007   0.001   0.025
  0.003   0.037   0.175  -0.004   0.015  -0.003  -0.036  -0.189   0.005  -0.017  -0.008   0.003  -0.007  -0.084  -0.001   0.002
  0.169   0.003  -0.001  -0.071  -0.009  -0.181  -0.003   0.001   0.080   0.011   0.004  -0.001   0.001  -0.001  -0.083  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.001  -0.000  -0.001  -0.001   0.001  -0.001   0.000   0.000   0.001  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.001   0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.001   0.001  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.001   0.000   0.001   0.001  -0.002   0.001  -0.000  -0.001  -0.001   0.002   0.000  -0.000   0.000  -0.000   0.001  -0.000
  0.001  -0.001  -0.000  -0.002   0.001  -0.001   0.001   0.000   0.002  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.001   0.000   0.000   0.001  -0.001   0.001  -0.000  -0.000  -0.001   0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.001  -0.000   0.000   0.000   0.000  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.001  -0.000  -0.001  -0.001   0.002  -0.001   0.000   0.001   0.001  -0.001  -0.000   0.000  -0.000   0.000  -0.001   0.000
 -0.001   0.001   0.000   0.002  -0.001   0.001  -0.001  -0.000  -0.001   0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   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        0.478   0.520   9.853  10.852
  2        0.479   0.521   9.854  10.854
  3        0.479   0.520   9.853  10.852
  4        0.479   0.521   9.854  10.854
  5        0.376   0.378   9.868  10.623
  6        0.366   0.351   9.859  10.577
  7        0.424   0.527   9.023   9.975
  8        0.365   0.363   9.295  10.023
  9        0.373   0.379   9.294  10.045
 10        0.374   0.379   9.293  10.046
 11        0.628   0.048   0.000   0.676
 12        0.628   0.048   0.000   0.676
 13        0.630   0.048   0.000   0.677
 14        0.634   0.047   0.000   0.681
 15        0.634   0.047   0.000   0.681
 16        0.634   0.047   0.000   0.681
 17        0.627   0.048   0.000   0.675
 18        0.628   0.048   0.000   0.676
 19        0.627   0.048   0.000   0.675
 20        0.627   0.048   0.000   0.675
 21        0.634   0.047   0.000   0.681
 22        0.634   0.047   0.000   0.681
 23        0.635   0.047   0.000   0.681
 24        0.634   0.047   0.000   0.681
 25        0.629   0.048   0.000   0.677
 26        0.634   0.047   0.000   0.681
 27        0.629   0.047   0.000   0.676
 28        0.635   0.047   0.000   0.681
 29        0.628   0.048   0.000   0.676
 30        0.628   0.048   0.000   0.676
 31        0.627   0.048   0.000   0.675
 32        0.627   0.048   0.000   0.675
 33        0.627   0.048   0.000   0.675
 34        0.628   0.048   0.000   0.676
 35        0.631   0.046   0.000   0.677
 36        0.641   0.043   0.000   0.684
 37        0.641   0.043   0.000   0.684
 38        0.640   0.044   0.000   0.684
 39        0.867   1.799   0.000   2.666
 40        0.867   1.799   0.000   2.666
 41        0.867   1.797   0.000   2.664
 42        0.867   1.802   0.000   2.670
 43        0.869   1.807   0.000   2.676
 44        0.868   1.807   0.000   2.675
 45        0.868   1.800   0.000   2.668
 46        0.866   1.797   0.000   2.663
 47        0.868   1.799   0.000   2.667
 48        0.868   1.800   0.000   2.667
 49        0.869   1.807   0.000   2.676
 50        0.868   1.807   0.000   2.675
 51        0.868   1.808   0.000   2.676
 52        0.867   1.804   0.000   2.671
 53        0.867   1.797   0.000   2.664
 54        0.867   1.802   0.000   2.669
 55        0.866   1.797   0.000   2.663
 56        0.866   1.802   0.000   2.668
 57        0.867   1.799   0.000   2.666
 58        0.867   1.799   0.000   2.666
 59        0.868   1.799   0.000   2.667
 60        0.868   1.800   0.000   2.667
 61        0.868   1.800   0.000   2.667
 62        0.866   1.797   0.000   2.663
 63        0.862   1.796   0.000   2.658
 64        0.862   1.796   0.000   2.658
 65        0.861   1.795   0.000   2.656
 66        0.861   1.799   0.000   2.660
 67        0.862   1.801   0.000   2.664
 68        0.862   1.801   0.000   2.663
 69        0.862   1.798   0.000   2.660
 70        0.861   1.794   0.000   2.655
 71        0.862   1.797   0.000   2.659
 72        0.862   1.797   0.000   2.659
 73        0.862   1.801   0.000   2.664
 74        0.862   1.801   0.000   2.663
 75        0.862   1.802   0.000   2.665
 76        0.862   1.798   0.000   2.659
 77        0.861   1.795   0.000   2.656
 78        0.861   1.799   0.000   2.660
 79        0.861   1.793   0.000   2.654
 80        0.861   1.798   0.000   2.659
 81        0.862   1.796   0.000   2.658
 82        0.862   1.796   0.000   2.658
 83        0.862   1.797   0.000   2.659
 84        0.862   1.797   0.000   2.659
 85        0.862   1.798   0.000   2.660
 86        0.861   1.794   0.000   2.655
 87        0.851   1.735   0.000   2.586
 88        0.851   1.736   0.000   2.587
 89        0.850   1.733   0.000   2.583
 90        0.851   1.737   0.000   2.588
 91        0.851   1.739   0.000   2.590
 92        0.851   1.739   0.000   2.590
 93        0.851   1.735   0.000   2.586
 94        0.850   1.733   0.000   2.584
 95        0.851   1.734   0.000   2.586
 96        0.851   1.735   0.000   2.586
 97        0.851   1.739   0.000   2.590
 98        0.851   1.739   0.000   2.590
 99        0.851   1.739   0.000   2.590
100        0.850   1.737   0.000   2.588
101        0.850   1.733   0.000   2.583
102        0.851   1.737   0.000   2.588
103        0.850   1.733   0.000   2.583
104        0.851   1.738   0.000   2.589
105        0.851   1.735   0.000   2.586
106        0.851   1.736   0.000   2.587
107        0.851   1.734   0.000   2.586
108        0.851   1.735   0.000   2.586
109        0.851   1.735   0.000   2.586
110        0.850   1.733   0.000   2.584
111        0.841   1.806   0.000   2.648
112        1.242   2.626   0.000   3.868
113        1.242   2.626   0.000   3.868
114        1.244   2.613   0.000   3.857
115        1.244   2.613   0.000   3.856
116        1.244   2.620   0.000   3.864
117        1.244   2.619   0.000   3.863
118        1.242   2.626   0.000   3.868
119        1.241   2.625   0.000   3.866
120        1.243   2.626   0.000   3.869
121        1.243   2.625   0.000   3.868
122        1.244   2.620   0.000   3.864
123        1.244   2.619   0.000   3.863
124        1.244   2.619   0.000   3.863
125        1.242   2.617   0.000   3.860
126        1.244   2.613   0.000   3.857
127        1.244   2.613   0.000   3.856
128        1.243   2.613   0.000   3.857
129        1.242   2.611   0.000   3.854
130        1.242   2.626   0.000   3.868
131        1.242   2.626   0.000   3.868
132        1.243   2.626   0.000   3.869
133        1.243   2.625   0.000   3.868
134        1.242   2.626   0.000   3.868
135        1.241   2.625   0.000   3.866
136        1.258   2.544   0.000   3.802
137        1.257   2.543   0.000   3.801
138        1.258   2.553   0.000   3.811
139        1.257   2.541   0.000   3.799
140        1.259   2.547   0.000   3.807
141        1.259   2.546   0.000   3.805
142        1.258   2.544   0.000   3.802
143        1.257   2.543   0.000   3.801
144        1.257   2.550   0.000   3.807
145        1.257   2.534   0.000   3.791
146        1.258   2.553   0.000   3.811
147        1.257   2.541   0.000   3.799
148        1.594   3.533   0.000   5.126
149        1.594   3.533   0.000   5.126
150        1.594   3.533   0.000   5.126
151        1.594   3.533   0.000   5.126
152        1.560   3.586   0.000   5.146
153        1.560   3.586   0.000   5.146
154        1.560   3.582   0.000   5.142
155        1.560   3.586   0.000   5.145
156        1.560   3.584   0.000   5.145
157        1.560   3.585   0.000   5.145
158        1.560   3.586   0.000   5.146
159        1.560   3.586   0.000   5.146
160        1.559   3.583   0.000   5.143
161        1.560   3.588   0.000   5.147
162        1.560   3.582   0.000   5.142
163        1.560   3.586   0.000   5.145
164        1.595   3.189   0.000   4.784
------------------------------------------------
tot      156.247 289.383  96.047 541.676
 


 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       -0.010  -0.016   0.655   0.629
  8       -0.000   0.000   0.017   0.017
  9        0.000   0.001   0.018   0.019
 10       -0.000   0.000   0.017   0.017
 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       -0.000   0.000   0.000  -0.000
 16        0.000   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       -0.000   0.000   0.000  -0.000
 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        0.001   0.001   0.000   0.003
 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        0.000   0.000   0.000   0.000
 41        0.001   0.002   0.000   0.003
 42        0.000   0.000   0.000   0.000
 43        0.000   0.000   0.000   0.000
 44        0.000   0.000   0.000   0.000
 45        0.000   0.002   0.000   0.002
 46        0.000   0.000   0.000   0.000
 47        0.000  -0.000   0.000   0.000
 48       -0.000  -0.000   0.000  -0.000
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.001   0.002   0.000   0.003
 52       -0.000   0.000   0.000   0.000
 53        0.001   0.002   0.000   0.003
 54        0.000   0.000   0.000   0.000
 55        0.001   0.001   0.000   0.002
 56       -0.000  -0.000   0.000  -0.000
 57        0.000  -0.000   0.000  -0.000
 58        0.000   0.000   0.000   0.000
 59        0.000  -0.000   0.000   0.000
 60       -0.000  -0.000   0.000  -0.000
 61        0.000   0.002   0.000   0.002
 62        0.000   0.000   0.000   0.000
 63        0.000   0.000   0.000   0.000
 64        0.000   0.000   0.000   0.000
 65       -0.000   0.001   0.000   0.001
 66        0.000   0.000   0.000   0.000
 67        0.000   0.000   0.000   0.000
 68        0.000   0.000   0.000   0.000
 69       -0.000  -0.000   0.000  -0.000
 70       -0.000  -0.000   0.000  -0.000
 71        0.000   0.000   0.000   0.000
 72        0.000   0.000   0.000   0.000
 73        0.000   0.000   0.000   0.000
 74        0.000   0.000   0.000   0.000
 75       -0.000  -0.000   0.000  -0.000
 76        0.000   0.000   0.000   0.000
 77       -0.000   0.001   0.000   0.001
 78        0.000   0.000   0.000   0.000
 79       -0.000   0.001   0.000   0.001
 80        0.000   0.000   0.000   0.000
 81        0.000   0.000   0.000   0.000
 82        0.000   0.000   0.000   0.000
 83        0.000   0.000   0.000   0.000
 84        0.000   0.000   0.000   0.000
 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   0.000   0.000   0.000
 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  -0.000   0.000  -0.000
 93        0.000   0.000   0.000   0.000
 94        0.000   0.000   0.000   0.000
 95       -0.000   0.000   0.000   0.000
 96       -0.000  -0.000   0.000  -0.000
 97        0.000   0.000   0.000   0.000
 98       -0.000  -0.000   0.000  -0.000
 99        0.000   0.000   0.000   0.000
100        0.000   0.000   0.000   0.000
101       -0.000  -0.000   0.000  -0.000
102       -0.000  -0.000   0.000  -0.000
103       -0.000  -0.000   0.000  -0.000
104       -0.000   0.000   0.000   0.000
105       -0.000  -0.000   0.000  -0.000
106        0.000   0.000   0.000   0.000
107       -0.000   0.000   0.000   0.000
108       -0.000  -0.000   0.000  -0.000
109        0.000   0.000   0.000   0.000
110        0.000   0.000   0.000   0.000
111        0.001   0.009   0.000   0.010
112        0.000   0.001   0.000   0.001
113        0.000   0.000   0.000   0.000
114        0.009   0.034   0.000   0.044
115        0.000   0.001   0.000   0.001
116        0.000   0.001   0.000   0.001
117        0.000   0.001   0.000   0.001
118        0.000   0.001   0.000   0.001
119        0.000   0.000   0.000   0.000
120       -0.000   0.000   0.000   0.000
121       -0.000   0.000   0.000   0.000
122        0.000   0.001   0.000   0.001
123        0.000   0.001   0.000   0.001
124       -0.000   0.004   0.000   0.004
125        0.000   0.001   0.000   0.001
126        0.009   0.034   0.000   0.044
127        0.000   0.001   0.000   0.001
128        0.011   0.043   0.000   0.054
129        0.000   0.001   0.000   0.001
130        0.000   0.001   0.000   0.001
131        0.000   0.000   0.000   0.000
132       -0.000   0.000   0.000   0.000
133       -0.000   0.000   0.000   0.000
134        0.000   0.001   0.000   0.001
135        0.000   0.000   0.000   0.000
136        0.000   0.000   0.000   0.000
137        0.000  -0.000   0.000  -0.000
138        0.001  -0.002   0.000  -0.001
139        0.000  -0.000   0.000  -0.000
140       -0.000  -0.000   0.000  -0.000
141       -0.000  -0.000   0.000  -0.000
142        0.000   0.000   0.000   0.000
143        0.000  -0.000   0.000  -0.000
144        0.001  -0.001   0.000  -0.001
145       -0.000  -0.001   0.000  -0.001
146        0.001  -0.002   0.000  -0.001
147        0.000  -0.000   0.000  -0.000
148        0.000   0.000   0.000   0.000
149        0.000   0.000   0.000   0.000
150        0.000   0.000   0.000   0.000
151        0.000   0.000   0.000   0.000
152        0.000   0.000   0.000   0.000
153       -0.000   0.000   0.000   0.000
154       -0.000  -0.000   0.000  -0.000
155       -0.000   0.000   0.000   0.000
156        0.000   0.000   0.000   0.000
157        0.000   0.000   0.000   0.000
158       -0.000   0.000   0.000   0.000
159        0.000   0.000   0.000   0.000
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   0.000   0.000   0.000
164        0.012   0.885   0.000   0.897
------------------------------------------------
tot        0.044   1.016   0.706   1.767
 
    FORLOC:  cpu time    0.3105: real time    0.3106
    FORNL :  cpu time   10.2880: real time   10.2942
    STRESS:  cpu time   13.0948: real time   13.0991
    FORCOR:  cpu time    1.5565: real time    1.5572
    OFIELD:  cpu time    0.0034: real time    0.0035

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

         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)  -10.06533

 E6    (eV) :    -6.8654
 E8    (eV) :    -3.1999
 % E8        : 31.79
    FORVDW:  cpu time    0.9921: real time    1.2424

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   355.71659   355.71659   355.71659
  Ewald   23048.56690 24111.04962 25454.31585   862.15762  1908.23504  -617.12922
  Hartree 35985.38292 36738.47660 37974.34379   770.13569  1756.26133  -552.13489
  E(xc)   -3141.83902 -3140.36782 -3140.10002     0.45590     0.37581    -0.31990
  Local  -67178.36043-68973.53103-71548.06480 -1631.03555 -3657.94830  1168.40048
  n-local -1055.34493 -1054.96793 -1054.73017    -0.07242     0.36611     0.05128
  augment   633.21063   632.87497   633.09639    -1.80889     0.28245     1.28335
  Kinetic 11352.01454 11330.77762 11325.76505     1.19714    -7.12367    -0.88670
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -4.58213    -4.54962    -4.62318     0.00398    -0.10264    -0.00373
  -------------------------------------------------------------------------------------
  Total      -5.23491    -4.52100    -4.28050     1.03346     0.34614    -0.73933
  in kB      -1.08111    -0.93367    -0.88400     0.21343     0.07148    -0.15269
  external pressure =       -0.97 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     7758.02
      direct lattice vectors                 reciprocal lattice vectors
    22.177900000  0.000000000  0.000000000     0.045089932 -0.025959600  0.018366057
    11.088877831 19.260571996  0.000000000     0.000000000  0.051919538  0.018329127
   -11.089113143 -6.411686736 18.161902105     0.000000000  0.000000000  0.055060312

  length of vectors
    22.177900000 22.224600000 22.224600000     0.055175310  0.055059925  0.055060312


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.142E+02 0.905E+03 0.331E+03   -.145E+02 -.907E+03 -.331E+03   0.215E+00 0.143E+01 0.634E+00
   -.516E+01 -.872E+03 -.315E+03   0.522E+01 0.873E+03 0.316E+03   -.689E-01 -.135E+01 -.736E+00
   0.143E+02 -.102E+02 -.964E+03   -.145E+02 0.104E+02 0.965E+03   0.207E+00 -.127E+00 -.155E+01
   -.515E+01 0.718E+01 0.927E+03   0.522E+01 -.743E+01 -.928E+03   -.688E-01 0.247E+00 0.152E+01
   0.596E+02 -.134E+02 0.952E+01   -.585E+02 0.136E+02 -.965E+01   -.104E+01 -.189E+00 0.132E+00
   0.712E+01 0.472E+02 -.333E+02   -.702E+01 -.466E+02 0.329E+02   -.111E+00 -.605E+00 0.425E+00
   -.589E+03 -.385E+03 0.272E+03   0.592E+03 0.388E+03 -.274E+03   -.376E+01 -.299E+01 0.211E+01
   0.882E+03 0.524E+03 -.371E+03   -.880E+03 -.523E+03 0.370E+03   -.217E+01 -.107E+01 0.756E+00
   0.913E+03 -.530E+03 0.375E+03   -.911E+03 0.529E+03 -.374E+03   -.252E+01 0.135E+01 -.961E+00
   -.883E+03 0.521E+03 -.369E+03   0.880E+03 -.520E+03 0.368E+03   0.252E+01 -.118E+01 0.835E+00
   -.202E+02 0.104E+03 0.245E+02   0.230E+02 -.109E+03 -.246E+02   -.285E+01 0.517E+01 0.639E-01
   0.191E+02 -.103E+03 -.239E+02   -.219E+02 0.108E+03 0.240E+02   0.286E+01 -.517E+01 -.707E-01
   -.733E+02 -.531E+02 0.533E+02   0.763E+02 0.549E+02 -.581E+02   -.298E+01 -.173E+01 0.479E+01
   0.749E+02 0.434E+02 -.729E+02   -.779E+02 -.452E+02 0.776E+02   0.303E+01 0.175E+01 -.466E+01
   0.749E+02 -.820E+02 0.179E+02   -.779E+02 0.870E+02 -.179E+02   0.298E+01 -.501E+01 0.645E-01
   -.753E+02 0.815E+02 -.170E+02   0.783E+02 -.865E+02 0.171E+02   -.298E+01 0.501E+01 -.608E-01
   0.206E+02 0.106E+02 -.108E+03   -.235E+02 -.123E+02 0.113E+03   0.288E+01 0.168E+01 -.487E+01
   -.227E+02 -.137E+02 0.102E+03   0.256E+02 0.154E+02 -.107E+03   -.291E+01 -.168E+01 0.487E+01
   0.546E+00 -.249E+02 -.106E+03   -.541E+00 0.282E+02 0.110E+03   -.424E-02 -.337E+01 -.486E+01
   -.651E+00 0.242E+02 0.105E+03   0.652E+00 -.276E+02 -.109E+03   -.272E-02 0.337E+01 0.486E+01
   0.749E+02 -.442E+02 0.714E+02   -.778E+02 0.459E+02 -.761E+02   0.298E+01 -.173E+01 0.470E+01
   -.753E+02 0.432E+02 -.712E+02   0.783E+02 -.449E+02 0.759E+02   -.298E+01 0.172E+01 -.470E+01
   0.109E+03 -.271E+02 0.192E+02   -.115E+03 0.272E+02 -.193E+02   0.582E+01 -.108E+00 0.770E-01
   -.106E+03 0.229E+02 -.162E+02   0.112E+03 -.230E+02 0.163E+02   -.583E+01 0.774E-01 -.556E-01
   -.734E+02 -.679E+02 0.323E+02   0.764E+02 0.730E+02 -.324E+02   -.299E+01 -.508E+01 0.328E-01
   0.749E+02 0.832E+02 -.167E+02   -.779E+02 -.882E+02 0.168E+02   0.303E+01 0.498E+01 -.101E+00
   -.977E+02 -.371E+02 0.262E+02   0.104E+03 0.371E+02 -.263E+02   -.589E+01 -.796E-01 0.552E-01
   0.108E+03 0.252E+02 -.178E+02   -.113E+03 -.254E+02 0.179E+02   0.582E+01 0.200E+00 -.140E+00
   -.201E+02 0.114E+02 -.106E+03   0.230E+02 -.131E+02 0.111E+03   -.285E+01 0.166E+01 -.490E+01
   0.191E+02 -.116E+02 0.105E+03   -.219E+02 0.133E+02 -.110E+03   0.286E+01 -.166E+01 0.490E+01
   0.549E+00 0.913E+02 0.586E+02   -.544E+00 -.948E+02 -.634E+02   -.434E-02 0.346E+01 0.480E+01
   -.658E+00 -.906E+02 -.577E+02   0.659E+00 0.940E+02 0.625E+02   -.296E-02 -.346E+01 -.480E+01
   0.206E+02 0.106E+03 0.260E+02   -.235E+02 -.111E+03 -.261E+02   0.289E+01 0.515E+01 0.407E-01
   -.226E+02 -.100E+03 -.209E+02   0.256E+02 0.106E+03 0.209E+02   -.291E+01 -.515E+01 -.332E-01
   -.414E+02 -.363E+02 0.248E+02   0.371E+02 0.393E+02 -.268E+02   0.425E+01 -.298E+01 0.201E+01
   -.509E+02 0.549E+02 -.866E+01   0.498E+02 -.603E+02 0.829E+01   0.111E+01 0.536E+01 0.385E+00
   -.643E+02 -.440E+01 -.426E+02   0.652E+02 0.570E+01 0.479E+02   -.851E+00 -.132E+01 -.526E+01
   -.872E+02 -.203E+02 0.303E+02   0.917E+02 0.214E+02 -.333E+02   -.451E+01 -.119E+01 0.295E+01
   0.138E+03 0.193E+03 0.153E+03   -.141E+03 -.194E+03 -.156E+03   0.302E+01 0.101E+01 0.224E+01
   -.137E+03 -.187E+03 -.150E+03   0.140E+03 0.188E+03 0.152E+03   -.302E+01 -.100E+01 -.220E+01
   -.222E+03 -.146E+03 -.735E+02   0.224E+03 0.147E+03 0.762E+02   -.238E+01 -.140E+01 -.269E+01
   0.244E+03 0.143E+03 0.261E+02   -.246E+03 -.144E+03 -.288E+02   0.215E+01 0.128E+01 0.273E+01
   0.250E+03 -.133E+02 0.150E+03   -.252E+03 0.111E+02 -.152E+03   0.220E+01 0.218E+01 0.215E+01
   -.248E+03 0.148E+02 -.146E+03   0.250E+03 -.126E+02 0.148E+03   -.219E+01 -.217E+01 -.211E+01
   -.124E+03 -.815E+02 -.248E+03   0.127E+03 0.833E+02 0.249E+03   -.311E+01 -.183E+01 -.168E+01
   0.131E+03 0.773E+02 0.219E+03   -.134E+03 -.791E+02 -.221E+03   0.304E+01 0.178E+01 0.169E+01
   0.498E+01 0.150E+03 -.239E+03   -.496E+01 -.153E+03 0.241E+03   -.123E-01 0.363E+01 -.178E+01
   -.248E+01 -.147E+03 0.234E+03   0.251E+01 0.150E+03 -.236E+03   -.297E-01 -.362E+01 0.177E+01
   0.250E+03 -.146E+03 -.374E+02   -.252E+03 0.147E+03 0.402E+02   0.220E+01 -.130E+01 -.277E+01
   -.248E+03 0.142E+03 0.346E+02   0.250E+03 -.144E+03 -.373E+02   -.219E+01 0.127E+01 0.275E+01
   0.140E+03 -.217E+03 0.153E+03   -.139E+03 0.219E+03 -.155E+03   -.833E+00 -.297E+01 0.210E+01
   -.121E+03 0.205E+03 -.145E+03   0.121E+03 -.208E+03 0.147E+03   0.788E+00 0.291E+01 -.206E+01
   -.222E+03 0.208E+02 0.162E+03   0.224E+03 -.228E+02 -.164E+03   -.237E+01 0.207E+01 0.222E+01
   0.244E+03 0.230E+02 -.143E+03   -.246E+03 -.208E+02 0.145E+03   0.215E+01 -.215E+01 -.211E+01
   -.897E+02 -.221E+03 0.156E+03   0.891E+02 0.224E+03 -.159E+03   0.574E+00 -.304E+01 0.215E+01
   0.128E+03 0.206E+03 -.146E+03   -.127E+03 -.209E+03 0.148E+03   -.787E+00 0.284E+01 -.201E+01
   0.138E+03 -.806E+02 -.233E+03   -.141E+03 0.824E+02 0.234E+03   0.302E+01 -.177E+01 -.169E+01
   -.137E+03 0.788E+02 0.227E+03   0.140E+03 -.806E+02 -.228E+03   -.302E+01 0.174E+01 0.168E+01
   0.497E+01 0.275E+03 -.616E+02   -.496E+01 -.278E+03 0.644E+02   -.117E-01 0.289E+01 -.283E+01
   -.249E+01 -.270E+03 0.604E+02   0.252E+01 0.272E+03 -.632E+02   -.301E-01 -.287E+01 0.282E+01
   -.123E+03 0.206E+03 0.159E+03   0.127E+03 -.207E+03 -.162E+03   -.311E+01 0.974E+00 0.228E+01
   0.131E+03 -.181E+03 -.146E+03   -.134E+03 0.182E+03 0.148E+03   0.304E+01 -.100E+01 -.225E+01
   -.149E+02 0.254E+03 0.813E+02   0.166E+02 -.257E+03 -.813E+02   -.175E+01 0.307E+01 0.727E-03
   0.127E+02 -.250E+03 -.783E+02   -.145E+02 0.253E+03 0.783E+02   0.178E+01 -.309E+01 -.238E-02
   -.195E+03 -.138E+03 0.900E+02   0.197E+03 0.139E+03 -.928E+02   -.166E+01 -.964E+00 0.279E+01
   0.206E+03 0.119E+03 -.151E+03   -.208E+03 -.120E+03 0.154E+03   0.131E+01 0.754E+00 -.232E+01
   0.209E+03 -.175E+03 0.687E+02   -.210E+03 0.177E+03 -.686E+02   0.130E+01 -.246E+01 -.705E-01
   -.209E+03 0.175E+03 -.649E+02   0.211E+03 -.177E+03 0.648E+02   -.129E+01 0.246E+01 0.848E-01
   0.208E+02 0.519E+01 -.280E+03   -.226E+02 -.621E+01 0.283E+03   0.174E+01 0.101E+01 -.294E+01
   -.223E+02 -.148E+02 0.249E+03   0.241E+02 0.158E+02 -.252E+03   -.178E+01 -.103E+01 0.289E+01
   0.264E+01 -.234E+02 -.268E+03   -.264E+01 0.255E+02 0.271E+03   0.364E-02 -.204E+01 -.302E+01
   -.218E+01 0.239E+02 0.264E+03   0.218E+01 -.259E+02 -.267E+03   0.493E-03 0.207E+01 0.304E+01
   0.208E+03 -.123E+03 0.142E+03   -.210E+03 0.124E+03 -.144E+03   0.130E+01 -.752E+00 0.234E+01
   -.209E+03 0.119E+03 -.143E+03   0.211E+03 -.120E+03 0.146E+03   -.129E+01 0.741E+00 -.235E+01
   0.259E+03 -.104E+03 0.734E+02   -.262E+03 0.104E+03 -.733E+02   0.271E+01 0.125E+00 -.874E-01
   -.245E+03 0.877E+02 -.621E+02   0.248E+03 -.876E+02 0.620E+02   -.275E+01 -.169E+00 0.119E+00
   -.195E+03 -.131E+03 0.100E+03   0.197E+03 0.134E+03 -.100E+03   -.167E+01 -.295E+01 -.180E-01
   0.206E+03 0.182E+03 -.620E+02   -.208E+03 -.185E+03 0.619E+02   0.131E+01 0.243E+01 0.606E-01
   -.218E+03 -.122E+03 0.864E+02   0.221E+03 0.122E+03 -.863E+02   -.337E+01 0.716E-01 -.504E-01
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 -----------------------------------------------------------------------------------------------
   0.219E+02 0.161E+02 -.114E+02   0.682E-12 -.341E-12 0.165E-11   -.219E+02 -.161E+02 0.114E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     22.18575      9.43542      3.36437         0.002671      0.004048      0.000094
     -0.02182      3.43105     14.80407        -0.002813     -0.003216      0.002520
     22.18532     12.81696      8.14499        -0.000745     -0.000523     -0.001290
     -0.02182      0.03128      9.99834        -0.002666     -0.000015      0.002564
     22.16945     12.83114      4.54856         0.001640      0.002267      0.000638
     -0.03102      0.00801     13.62031        -0.001293     -0.002880      0.000571
     25.16293     14.53969      3.34003        -0.006749     -0.006386      0.004399
     -2.65183     -1.49890     14.68627        -0.000247     -0.004101      0.001420
     19.55285     14.33109      3.48743         0.002527     -0.000946      0.000058
      2.60863     -1.50516     14.69078        -0.003664     -0.004328      0.000830
     19.53424      8.33977      1.34056         0.000416      0.001049      0.000406
      2.62232      4.50038     16.80652        -0.001721     -0.000063     -0.000614
     27.30425     15.80550      5.60540         0.002266     -0.000628     -0.003975
     -5.17723     -2.97331     12.43573        -0.003450     -0.001861     -0.000239
     17.03600     12.75028      1.35855         0.001611     -0.001748      0.000824
      5.12359      0.09167     16.78046        -0.002729     -0.000271     -0.000425
     24.79422     14.34545      9.76329        -0.000834     -0.000988     -0.003439
     -2.64049     -1.50856      8.30234         0.002954      0.003168     -0.002243
     22.17732      9.79747      9.80318         0.000400      0.001122     -0.000516
     -0.00260      3.03994      8.36647        -0.001788     -0.002018      0.000623
     17.03611     15.81275      5.68664         0.001615     -0.001338      0.001657
      5.12339     -2.94438     12.48939        -0.002762      0.000168      0.000343
     19.69976     17.30701      1.38181        -0.000842     -0.002272      0.001930
      2.53551     -4.52624     16.82833         0.001502      0.000016     -0.000065
     27.30748     12.82366      1.39446         0.002324      0.003462      0.002203
     -5.17692      0.13228     16.82637        -0.003372      0.000074      0.001893
     24.76639     17.31680      1.37545         0.001985     -0.003983      0.002844
     -2.52431     -4.57283     16.86066        -0.001192     -0.003192      0.002319
     19.53385     14.36081      9.85164         0.000262      0.000210     -0.000808
      2.62250     -1.50076      8.32342        -0.001767      0.000632      0.000358
     22.17740      6.86615      5.65982         0.000432      0.001011     -0.000780
     -0.00249      5.97157     12.51027        -0.001686     -0.001722      0.001038
     24.79451      8.41844      1.38464        -0.000889      0.002983      0.002344
     -2.64056      4.51776     16.82026         0.003206      0.003311     -0.001809
     28.26318     14.37823      3.45210         0.022095      0.001359      0.001356
      6.70692     12.72439      3.76865         0.002951     -0.003982      0.004297
      7.09781     14.05806      4.89701         0.012945     -0.008869      0.006154
      7.82745     14.02830      3.26211         0.019762     -0.018259      0.009297
     19.50002     10.41350      2.05798        -0.001452      0.002267     -0.001522
      2.65465      2.42606     16.09040         0.003677     -0.003653      0.001288
     25.54090     14.77273      6.40601        -0.002230     -0.001528     -0.002677
     -3.40348     -1.93890     11.65485        -0.001963     -0.001375     -0.005774
     18.79923     11.64530      2.06034        -0.001731      0.000166     -0.001548
      3.35661      1.19506     16.08403        -0.002692      0.005693      0.003360
     24.84224     14.36756      7.57068         0.003823      0.001543     -0.005832
     -2.69510     -1.53094     10.49652        -0.003360     -0.000817      0.002285
     22.17421      9.73009      7.60999        -0.000400      0.000450     -0.000448
     -0.00913      3.10758     10.55988        -0.002147      0.002724     -0.000188
     18.79915     14.78287      6.49502        -0.000325      0.000755      0.002886
      3.35653     -1.92016     11.68076        -0.001117     -0.002871     -0.005440
     21.52942     16.31690      2.08246         0.001934     -0.004804      0.003556
      0.69940     -3.54224     16.13190        -0.003477     -0.000989      0.002602
     25.54237     11.72604      2.10050        -0.002183     -0.000416      0.003154
     -3.40328      1.21301     16.11065        -0.002033      0.004990      0.000527
     22.94649     16.31434      2.08434         0.000629     -0.005301      0.002413
     -0.71947     -3.54976     16.13707         0.000139     -0.004170      0.002961
     19.49979     14.37486      7.65737        -0.001614      0.000311     -0.000597
      2.65467     -1.51623     10.51784         0.002788     -0.002260      0.002080
     22.17429      8.91185      6.45339         0.000588      0.002939     -0.002200
     -0.00910      3.92575     11.71635        -0.003625     -0.000041     -0.003975
     24.84316     10.49316      2.09413         0.004810      0.009806      0.001690
     -2.69503      2.44115     16.11127        -0.005234     -0.000128      0.001309
     19.01235      9.29639      1.35630        -0.000826      0.001125     -0.000745
      3.14494      3.54412     16.78915        -0.002656     -0.003754     -0.001643
     26.75216     15.48419      6.48785        -0.001766     -0.002369     -0.001224
     -4.61353     -2.64758     11.56288         0.001162      0.003233     -0.000194
     17.58990     11.81277      1.36821        -0.000262     -0.000068     -0.001059
      4.56929      1.02894     16.77157        -0.002259     -0.001104      0.001355
     25.32264     14.65261      8.86075         0.001195     -0.000909     -0.005817
     -3.17249     -1.81614      9.20246        -0.000462      0.001678      0.001942
     22.17673      9.18085      8.90452         0.000783     -0.001826     -0.000512
     -0.00305      3.65677      9.26508        -0.002533      0.001190      0.003140
     17.58991     15.49142      6.56748        -0.002632      0.000915     -0.000447
      4.56918     -2.62386     11.60852        -0.001960     -0.001294      0.000873
     20.78851     17.28959      1.39426         0.003726     -0.002551      0.003343
      1.44656     -4.51448     16.81987        -0.000188     -0.001439      0.000646
     26.75411     11.88528      1.40287        -0.000216      0.001510      0.004598
     -4.61333      1.06385     16.80956         0.001041      0.000998     -0.001286
     23.67658     17.29703      1.38924         0.001890     -0.000790      0.000534
     -1.43615     -4.53692     16.83541        -0.000678      0.001696     -0.001454
     19.01206     14.66458      8.94434        -0.001223      0.000126     -0.000227
      3.14504     -1.80279      9.23094        -0.001891     -0.000671      0.004542
     22.17679      7.50833      6.54040         0.001241     -0.000976      0.001064
     -0.00299      5.32952     11.62948        -0.002044     -0.002889      0.000094
     25.32330      9.37154      1.39575         0.000423      0.005000      0.001482
     -3.17248      3.56655     16.81078         0.001033     -0.001705     -0.001823
     17.82060      9.47141      0.67660        -0.002710      0.005301     -0.000373
      4.33890      3.36958     17.46444        -0.000766     -0.000107     -0.002292
     27.22177     15.76082      7.75970         0.002910      0.000219     -0.002760
     -5.07622     -2.92507     10.29077        -0.000715      0.001435     -0.003373
     17.11576     10.71345      0.68164         0.005234     -0.003165      0.002276
      5.04415      2.12818     17.45778        -0.003205      0.000053     -0.000460
     26.51401     15.34950      8.93037        -0.002783     -0.004464     -0.005436
     -4.36473     -2.51381      9.12332        -0.003016     -0.001540     -0.003378
     22.17904      7.80051      8.98251         0.000080      0.002825     -0.002295
      0.00057      5.03691      9.18755        -0.000067     -0.001638      0.002085
     17.11571     15.77284      7.83265         0.002940     -0.002226      0.000702
      5.04411     -2.90487     10.34354        -0.001826      0.000612      0.001121
     21.51049     18.24933      0.71537         0.003209     -0.004055      0.001750
      0.73362     -5.48037     17.50316         0.001501     -0.004233      0.004087
     27.22288     10.77829      0.71756         0.004128      0.001933      0.001412
     -5.07608      2.17116     17.49446        -0.001484      0.003687      0.000291
     22.93857     18.25330      0.71274         0.002810      0.000962     -0.000265
     -0.69328     -5.48834     17.50865         0.000704     -0.003935      0.001254
     17.82038     15.36389      9.00554        -0.001907      0.001132     -0.003269
      4.33898     -2.49771      9.17072        -0.001228      0.000634      0.002689
     22.17905      6.97529      7.81606         0.000201      0.002379     -0.002259
      0.00060      5.86204     10.35386        -0.001076     -0.003892     -0.000104
     26.51466      9.53767      0.71540        -0.000754      0.003203      0.002830
     -4.36465      3.40898     17.49510        -0.003518      0.000902      0.001591
      6.92947     13.79553      3.84574         0.011836     -0.006350      0.002875
     20.61715     10.59813      2.81877         0.002397     -0.002857     -0.002128
      1.53172      2.24013     15.33908        -0.005829      0.004471      0.000188
     24.80626     14.33774      5.33632         0.004316      0.003830     -0.010041
     -2.68525     -1.51381     12.73505        -0.004912     -0.001322     -0.002512
     19.52197     12.51449      2.81891        -0.001439      0.002752     -0.000759
      2.62887      0.32447     15.33152         0.000480      0.001391      0.004018
     23.72267     13.71153      7.14880         0.001666      0.000684     -0.001710
     -1.57871     -0.87721     10.93115        -0.000032     -0.002093     -0.004206
     22.17141     11.02408      7.17332        -0.001144      0.000287      0.005513
     -0.01879      1.81367     10.99601        -0.003047     -0.001861     -0.001949
     19.52190     14.35683      5.42293         0.000084      0.001159     -0.003144
      2.62879     -1.50040     12.75221        -0.002598      0.000156     -0.006294
     21.12540     15.25602      2.83297        -0.002665      0.000476     -0.002767
      1.08943     -2.47806     15.37910        -0.003140     -0.002363      0.002694
     24.80747     12.58996      2.86660         0.004066      0.012204      0.000480
     -2.68504      0.33591     15.35024        -0.002861      0.002831     -0.000041
     23.33364     15.24387      2.84162         0.010540      0.000386      0.001298
     -1.12967     -2.48840     15.38617         0.000142     -0.007797      0.004055
     20.61682     13.71872      7.23008         0.004409      0.001264      0.001367
      1.53173     -0.86965     10.94325        -0.002607      0.001552     -0.003991
     22.17161      9.75442      5.37857        -0.001174     -0.004500     -0.002229
     -0.01872      3.08377     12.79128        -0.002744      0.005361      0.000837
     23.72318     10.67280      2.85255        -0.001567      0.000621     -0.000001
     -1.57866      2.24892     15.35013        -0.001374      0.004609      0.000340
     20.60360     11.86358      3.26046         0.003543      0.003592      0.000992
      1.54267      0.97354     14.89847        -0.008990     -0.001475     -0.002527
     23.73217     13.71227      5.81124        -0.003048     -0.000490     -0.008473
     -1.59929     -0.88303     12.27224         0.000180      0.004342      0.003056
     22.16942     11.00735      5.83870        -0.000053      0.003533     -0.005157
     -0.02433      1.83033     12.33114        -0.002624     -0.005070      0.002135
     20.60341     13.72361      5.88978         0.004668     -0.003101     -0.004471
      1.54261     -0.87591     12.28429        -0.004741      0.001432      0.001060
     22.22711     14.63374      3.27321         0.001626     -0.005725      0.005421
     -0.02374     -1.86341     14.94410        -0.003435     -0.001868      0.001005
     23.73278     11.93418      3.29739         0.000012      0.007765      0.007492
     -1.59919      0.98235     14.90929        -0.000817     -0.001683     -0.002232
     22.21527      7.37465      2.65729         0.010203      0.005895     -0.003789
      0.00244      5.50057     15.48600        -0.002964      0.000304     -0.000106
     22.21476     12.79784     10.32360         0.009939      0.004061     -0.004089
      0.00229      0.07735      7.81992        -0.003189      0.000049     -0.000023
      4.83873      4.45135     18.15921        -0.002101      0.002936      0.000764
      6.23333      1.97899     18.14162         0.004262     -0.004184     -0.001865
     28.41212     16.45465      7.86483         0.001990      0.003320     -0.003579
     27.00387     15.63900     10.18751        -0.000318     -0.003506     -0.000201
      0.00399      5.60049      7.92801         0.001384      0.003539     -0.002845
      0.00402      7.23733     10.24164         0.003560      0.005262      0.001081
      6.23327     -3.59944     10.25663         0.004714      0.001815      0.003204
      4.83892     -2.79257      7.91937         0.004864     -0.001864     -0.003060
     23.63131     19.22913      0.02256        -0.002740     -0.006293      0.005691
     20.79133     19.21042      0.03539         0.001803      0.000698     -0.000319
     28.41241     10.91028      0.02720        -0.002198     -0.000278      0.003973
     27.00409      8.44860      0.02356        -0.003791      0.003456      0.000327
     26.52593     15.43331      2.70954        -0.029264      0.022923     -0.015050
 -----------------------------------------------------------------------------------
    total drift:                                0.018441     -0.008806     -0.008575


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1177.49717114 eV

  energy  without entropy=    -1177.49588486  energy(sigma->0) =    -1177.49652800
 


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


    POTLOK:  cpu time    1.4974: real time    1.4992


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


 stress matrix after NEB project (eV)
     -5.23491      1.03346     -0.73933
      1.03346     -4.52100      0.34614
     -0.73933      0.34614     -4.28050
  FORCES: max atom, RMS     0.040104    0.006780
  FORCE total and by dimension    0.086821    0.029264
  Stress total and by dimension    8.344777    5.234908
 writing wavefunctions
     LOOP+:  cpu time  655.5640: real time  656.3041
    4ORBIT:  cpu time    0.0000: real time    0.0001
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.478   0.520   9.853  10.852
  2        0.479   0.521   9.854  10.854
  3        0.479   0.520   9.853  10.852
  4        0.479   0.521   9.854  10.854
  5        0.376   0.378   9.868  10.623
  6        0.366   0.351   9.859  10.577
  7        0.424   0.527   9.023   9.975
  8        0.365   0.363   9.295  10.023
  9        0.373   0.379   9.294  10.045
 10        0.374   0.379   9.293  10.046
 11        0.628   0.048   0.000   0.676
 12        0.628   0.048   0.000   0.676
 13        0.630   0.048   0.000   0.677
 14        0.634   0.047   0.000   0.681
 15        0.634   0.047   0.000   0.681
 16        0.634   0.047   0.000   0.681
 17        0.627   0.048   0.000   0.675
 18        0.628   0.048   0.000   0.676
 19        0.627   0.048   0.000   0.675
 20        0.627   0.048   0.000   0.675
 21        0.634   0.047   0.000   0.681
 22        0.634   0.047   0.000   0.681
 23        0.635   0.047   0.000   0.681
 24        0.634   0.047   0.000   0.681
 25        0.629   0.048   0.000   0.677
 26        0.634   0.047   0.000   0.681
 27        0.629   0.047   0.000   0.676
 28        0.635   0.047   0.000   0.681
 29        0.628   0.048   0.000   0.676
 30        0.628   0.048   0.000   0.676
 31        0.627   0.048   0.000   0.675
 32        0.627   0.048   0.000   0.675
 33        0.627   0.048   0.000   0.675
 34        0.628   0.048   0.000   0.676
 35        0.631   0.046   0.000   0.677
 36        0.641   0.043   0.000   0.684
 37        0.641   0.043   0.000   0.684
 38        0.640   0.044   0.000   0.684
 39        0.867   1.799   0.000   2.666
 40        0.867   1.799   0.000   2.666
 41        0.867   1.797   0.000   2.664
 42        0.867   1.802   0.000   2.670
 43        0.869   1.807   0.000   2.676
 44        0.868   1.807   0.000   2.675
 45        0.868   1.800   0.000   2.668
 46        0.866   1.797   0.000   2.663
 47        0.868   1.799   0.000   2.667
 48        0.868   1.800   0.000   2.667
 49        0.869   1.807   0.000   2.676
 50        0.868   1.807   0.000   2.675
 51        0.868   1.808   0.000   2.676
 52        0.867   1.804   0.000   2.671
 53        0.867   1.797   0.000   2.664
 54        0.867   1.802   0.000   2.669
 55        0.866   1.797   0.000   2.663
 56        0.866   1.802   0.000   2.668
 57        0.867   1.799   0.000   2.666
 58        0.867   1.799   0.000   2.666
 59        0.868   1.799   0.000   2.667
 60        0.868   1.800   0.000   2.667
 61        0.868   1.800   0.000   2.667
 62        0.866   1.797   0.000   2.663
 63        0.862   1.796   0.000   2.658
 64        0.862   1.796   0.000   2.658
 65        0.861   1.795   0.000   2.656
 66        0.861   1.799   0.000   2.660
 67        0.862   1.801   0.000   2.664
 68        0.862   1.801   0.000   2.663
 69        0.862   1.798   0.000   2.660
 70        0.861   1.794   0.000   2.655
 71        0.862   1.797   0.000   2.659
 72        0.862   1.797   0.000   2.659
 73        0.862   1.801   0.000   2.664
 74        0.862   1.801   0.000   2.663
 75        0.862   1.802   0.000   2.665
 76        0.862   1.798   0.000   2.659
 77        0.861   1.795   0.000   2.656
 78        0.861   1.799   0.000   2.660
 79        0.861   1.793   0.000   2.654
 80        0.861   1.798   0.000   2.659
 81        0.862   1.796   0.000   2.658
 82        0.862   1.796   0.000   2.658
 83        0.862   1.797   0.000   2.659
 84        0.862   1.797   0.000   2.659
 85        0.862   1.798   0.000   2.660
 86        0.861   1.794   0.000   2.655
 87        0.851   1.735   0.000   2.586
 88        0.851   1.736   0.000   2.587
 89        0.850   1.733   0.000   2.583
 90        0.851   1.737   0.000   2.588
 91        0.851   1.739   0.000   2.590
 92        0.851   1.739   0.000   2.590
 93        0.851   1.735   0.000   2.586
 94        0.850   1.733   0.000   2.584
 95        0.851   1.734   0.000   2.586
 96        0.851   1.735   0.000   2.586
 97        0.851   1.739   0.000   2.590
 98        0.851   1.739   0.000   2.590
 99        0.851   1.739   0.000   2.590
100        0.850   1.737   0.000   2.588
101        0.850   1.733   0.000   2.583
102        0.851   1.737   0.000   2.588
103        0.850   1.733   0.000   2.583
104        0.851   1.738   0.000   2.589
105        0.851   1.735   0.000   2.586
106        0.851   1.736   0.000   2.587
107        0.851   1.734   0.000   2.586
108        0.851   1.735   0.000   2.586
109        0.851   1.735   0.000   2.586
110        0.850   1.733   0.000   2.584
111        0.841   1.806   0.000   2.648
112        1.242   2.626   0.000   3.868
113        1.242   2.626   0.000   3.868
114        1.244   2.613   0.000   3.857
115        1.244   2.613   0.000   3.856
116        1.244   2.620   0.000   3.864
117        1.244   2.619   0.000   3.863
118        1.242   2.626   0.000   3.868
119        1.241   2.625   0.000   3.866
120        1.243   2.626   0.000   3.869
121        1.243   2.625   0.000   3.868
122        1.244   2.620   0.000   3.864
123        1.244   2.619   0.000   3.863
124        1.244   2.619   0.000   3.863
125        1.242   2.617   0.000   3.860
126        1.244   2.613   0.000   3.857
127        1.244   2.613   0.000   3.856
128        1.243   2.613   0.000   3.857
129        1.242   2.611   0.000   3.854
130        1.242   2.626   0.000   3.868
131        1.242   2.626   0.000   3.868
132        1.243   2.626   0.000   3.869
133        1.243   2.625   0.000   3.868
134        1.242   2.626   0.000   3.868
135        1.241   2.625   0.000   3.866
136        1.258   2.544   0.000   3.802
137        1.257   2.543   0.000   3.801
138        1.258   2.553   0.000   3.811
139        1.257   2.541   0.000   3.799
140        1.259   2.547   0.000   3.807
141        1.259   2.546   0.000   3.805
142        1.258   2.544   0.000   3.802
143        1.257   2.543   0.000   3.801
144        1.257   2.550   0.000   3.807
145        1.257   2.534   0.000   3.791
146        1.258   2.553   0.000   3.811
147        1.257   2.541   0.000   3.799
148        1.594   3.533   0.000   5.126
149        1.594   3.533   0.000   5.126
150        1.594   3.533   0.000   5.126
151        1.594   3.533   0.000   5.126
152        1.560   3.586   0.000   5.146
153        1.560   3.586   0.000   5.146
154        1.560   3.582   0.000   5.142
155        1.560   3.586   0.000   5.145
156        1.560   3.584   0.000   5.145
157        1.560   3.585   0.000   5.145
158        1.560   3.586   0.000   5.146
159        1.560   3.586   0.000   5.146
160        1.559   3.583   0.000   5.143
161        1.560   3.588   0.000   5.147
162        1.560   3.582   0.000   5.142
163        1.560   3.586   0.000   5.145
164        1.595   3.189   0.000   4.784
------------------------------------------------
tot      156.247 289.383  96.047 541.676
 


 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       -0.010  -0.016   0.655   0.629
  8       -0.000   0.000   0.017   0.017
  9        0.000   0.001   0.018   0.019
 10       -0.000   0.000   0.017   0.017
 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       -0.000   0.000   0.000  -0.000
 16        0.000   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       -0.000   0.000   0.000  -0.000
 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        0.001   0.001   0.000   0.003
 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        0.000   0.000   0.000   0.000
 41        0.001   0.002   0.000   0.003
 42        0.000   0.000   0.000   0.000
 43        0.000   0.000   0.000   0.000
 44        0.000   0.000   0.000   0.000
 45        0.000   0.002   0.000   0.002
 46        0.000   0.000   0.000   0.000
 47        0.000  -0.000   0.000   0.000
 48       -0.000  -0.000   0.000  -0.000
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.001   0.002   0.000   0.003
 52       -0.000   0.000   0.000   0.000
 53        0.001   0.002   0.000   0.003
 54        0.000   0.000   0.000   0.000
 55        0.001   0.001   0.000   0.002
 56       -0.000  -0.000   0.000  -0.000
 57        0.000  -0.000   0.000  -0.000
 58        0.000   0.000   0.000   0.000
 59        0.000  -0.000   0.000   0.000
 60       -0.000  -0.000   0.000  -0.000
 61        0.000   0.002   0.000   0.002
 62        0.000   0.000   0.000   0.000
 63        0.000   0.000   0.000   0.000
 64        0.000   0.000   0.000   0.000
 65       -0.000   0.001   0.000   0.001
 66        0.000   0.000   0.000   0.000
 67        0.000   0.000   0.000   0.000
 68        0.000   0.000   0.000   0.000
 69       -0.000  -0.000   0.000  -0.000
 70       -0.000  -0.000   0.000  -0.000
 71        0.000   0.000   0.000   0.000
 72        0.000   0.000   0.000   0.000
 73        0.000   0.000   0.000   0.000
 74        0.000   0.000   0.000   0.000
 75       -0.000  -0.000   0.000  -0.000
 76        0.000   0.000   0.000   0.000
 77       -0.000   0.001   0.000   0.001
 78        0.000   0.000   0.000   0.000
 79       -0.000   0.001   0.000   0.001
 80        0.000   0.000   0.000   0.000
 81        0.000   0.000   0.000   0.000
 82        0.000   0.000   0.000   0.000
 83        0.000   0.000   0.000   0.000
 84        0.000   0.000   0.000   0.000
 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   0.000   0.000   0.000
 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  -0.000   0.000  -0.000
 93        0.000   0.000   0.000   0.000
 94        0.000   0.000   0.000   0.000
 95       -0.000   0.000   0.000   0.000
 96       -0.000  -0.000   0.000  -0.000
 97        0.000   0.000   0.000   0.000
 98       -0.000  -0.000   0.000  -0.000
 99        0.000   0.000   0.000   0.000
100        0.000   0.000   0.000   0.000
101       -0.000  -0.000   0.000  -0.000
102       -0.000  -0.000   0.000  -0.000
103       -0.000  -0.000   0.000  -0.000
104       -0.000   0.000   0.000   0.000
105       -0.000  -0.000   0.000  -0.000
106        0.000   0.000   0.000   0.000
107       -0.000   0.000   0.000   0.000
108       -0.000  -0.000   0.000  -0.000
109        0.000   0.000   0.000   0.000
110        0.000   0.000   0.000   0.000
111        0.001   0.009   0.000   0.010
112        0.000   0.001   0.000   0.001
113        0.000   0.000   0.000   0.000
114        0.009   0.034   0.000   0.044
115        0.000   0.001   0.000   0.001
116        0.000   0.001   0.000   0.001
117        0.000   0.001   0.000   0.001
118        0.000   0.001   0.000   0.001
119        0.000   0.000   0.000   0.000
120       -0.000   0.000   0.000   0.000
121       -0.000   0.000   0.000   0.000
122        0.000   0.001   0.000   0.001
123        0.000   0.001   0.000   0.001
124       -0.000   0.004   0.000   0.004
125        0.000   0.001   0.000   0.001
126        0.009   0.034   0.000   0.044
127        0.000   0.001   0.000   0.001
128        0.011   0.043   0.000   0.054
129        0.000   0.001   0.000   0.001
130        0.000   0.001   0.000   0.001
131        0.000   0.000   0.000   0.000
132       -0.000   0.000   0.000   0.000
133       -0.000   0.000   0.000   0.000
134        0.000   0.001   0.000   0.001
135        0.000   0.000   0.000   0.000
136        0.000   0.000   0.000   0.000
137        0.000  -0.000   0.000  -0.000
138        0.001  -0.002   0.000  -0.001
139        0.000  -0.000   0.000  -0.000
140       -0.000  -0.000   0.000  -0.000
141       -0.000  -0.000   0.000  -0.000
142        0.000   0.000   0.000   0.000
143        0.000  -0.000   0.000  -0.000
144        0.001  -0.001   0.000  -0.001
145       -0.000  -0.001   0.000  -0.001
146        0.001  -0.002   0.000  -0.001
147        0.000  -0.000   0.000  -0.000
148        0.000   0.000   0.000   0.000
149        0.000   0.000   0.000   0.000
150        0.000   0.000   0.000   0.000
151        0.000   0.000   0.000   0.000
152        0.000   0.000   0.000   0.000
153       -0.000   0.000   0.000   0.000
154       -0.000  -0.000   0.000  -0.000
155       -0.000   0.000   0.000   0.000
156        0.000   0.000   0.000   0.000
157        0.000   0.000   0.000   0.000
158       -0.000   0.000   0.000   0.000
159        0.000   0.000   0.000   0.000
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   0.000   0.000   0.000
164        0.012   0.885   0.000   0.897
------------------------------------------------
tot        0.044   1.016   0.706   1.767
 

 total amount of memory used by VASP on root node   231294. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      37990. kBytes
   fftplans  :      24606. kBytes
   grid      :      92945. kBytes
   one-center:        264. kBytes
   wavefun   :      45489. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      849.342
                            User time (sec):      839.536
                          System time (sec):        9.806
                         Elapsed time (sec):      852.625
  
                   Maximum memory used (kb):      441184.
                   Average memory used (kb):           0.
  
                          Minor page faults:       471801
                          Major page faults:            7
                 Voluntary context switches:        28490
