 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.06.02  02:07:53
 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- 108 2.03 128 2.04 130 2.04 144 2.18
   2  0.182  0.449  0.815- 109 2.03 131 2.03 129 2.04 145 2.18
   3  0.818  0.815  0.449- 114 2.02 126 2.03 116 2.05 146 2.18
   4  0.182  0.185  0.551- 115 2.03 127 2.03 117 2.04 147 2.18
   5  0.752  0.751  0.252- 134 2.16 142 2.20 140 2.21 136 2.24 138 2.26 132 2.29
   6  0.248  0.250  0.750- 137 2.23 135 2.24 139 2.24 143 2.25 133 2.25 141 2.30
   7  0.816  0.812  0.176- 160 1.84 124 1.98 122 1.99 110 2.18
   8  0.189  0.191  0.809- 125 1.94 111 1.95 123 1.95
   9  0.575  0.808  0.192- 118 1.94 120 1.94 112 1.94
  10  0.427  0.191  0.809- 121 1.93 119 1.94 113 1.94
  11  0.689  0.458  0.074-  60 1.09
  12  0.310  0.542  0.926-  61 1.09
  13  0.924  0.923  0.309-  62 1.09
  14  0.072  0.074  0.685-  63 1.09
  15  0.462  0.687  0.075-  64 1.09
  16  0.537  0.312  0.924-  65 1.09
  17  0.926  0.924  0.539-  66 1.09
  18  0.073  0.074  0.457-  67 1.09
  19  0.926  0.688  0.540-  68 1.09
  20  0.075  0.311  0.461-  69 1.09
  21  0.462  0.925  0.313-  70 1.09
  22  0.537  0.076  0.688-  71 1.09
  23  0.465  0.925  0.077-  72 1.09
  24  0.541  0.074  0.927-  73 1.09
  25  0.924  0.690  0.075-  74 1.09
  26  0.073  0.315  0.926-  75 1.09
  27  0.692  0.925  0.074-  76 1.09
  28  0.314  0.072  0.928-  77 1.09
  29  0.689  0.926  0.543-  78 1.09
  30  0.310  0.075  0.458-  79 1.09
  31  0.926  0.460  0.312-  80 1.09
  32  0.075  0.539  0.689-  81 1.09
  33  0.926  0.462  0.078-  82 1.09
  34  0.073  0.542  0.926-  83 1.09
  35  0.861  0.850  0.124- 160 0.97
  36  0.647  0.579  0.113- 108 1.36  60 1.41  40 1.42
  37  0.352  0.421  0.886- 109 1.36  61 1.41  41 1.42
  38  0.886  0.885  0.354- 110 1.37  62 1.41  42 1.42
  39  0.111  0.113  0.642- 111 1.36  63 1.40  43 1.42
  40  0.583  0.643  0.114- 112 1.36  64 1.40  36 1.42
  41  0.416  0.357  0.886- 113 1.36  65 1.40  37 1.42
  42  0.887  0.885  0.418- 114 1.36  66 1.41  38 1.42
  43  0.111  0.113  0.578- 115 1.36  67 1.41  39 1.42
  44  0.887  0.645  0.419- 116 1.37  68 1.41  56 1.42
  45  0.113  0.355  0.581- 117 1.37  69 1.41  57 1.42
  46  0.584  0.886  0.358- 118 1.36  70 1.40  54 1.42
  47  0.416  0.114  0.643- 119 1.36  71 1.40  55 1.42
  48  0.586  0.885  0.114- 120 1.36  72 1.40  52 1.42
  49  0.420  0.112  0.888- 121 1.36  73 1.40  53 1.42
  50  0.885  0.647  0.113- 122 1.37  74 1.41  58 1.42
  51  0.111  0.358  0.887- 123 1.36  75 1.40  59 1.42
  52  0.650  0.884  0.113- 124 1.37  76 1.41  48 1.42
  53  0.356  0.112  0.889- 125 1.36  77 1.41  49 1.42
  54  0.647  0.887  0.422- 126 1.36  78 1.41  46 1.42
  55  0.352  0.114  0.579- 127 1.36  79 1.41  47 1.42
  56  0.887  0.581  0.355- 128 1.37  80 1.41  44 1.42
  57  0.113  0.419  0.645- 129 1.37  81 1.41  45 1.42
  58  0.886  0.583  0.115- 130 1.36  82 1.41  50 1.42
  59  0.111  0.422  0.887- 131 1.36  83 1.41  51 1.42
  60  0.641  0.508  0.075-  11 1.09  84 1.38  36 1.41
  61  0.358  0.492  0.925-  12 1.09  85 1.38  37 1.41
  62  0.924  0.923  0.358-  13 1.09  86 1.38  38 1.41
  63  0.073  0.075  0.637-  14 1.09  87 1.38  39 1.40
  64  0.512  0.639  0.075-  15 1.09  88 1.38  40 1.40
  65  0.488  0.361  0.924-  16 1.09  89 1.38  41 1.40
  66  0.925  0.924  0.489-  17 1.09  90 1.38  42 1.41
  67  0.073  0.075  0.507-  18 1.09  91 1.38  43 1.41
  68  0.925  0.640  0.490-  19 1.09  92 1.38  44 1.41
  69  0.075  0.360  0.510-  20 1.09  93 1.38  45 1.41
  70  0.512  0.925  0.362-  21 1.09  94 1.38  46 1.40
  71  0.487  0.076  0.639-  22 1.09  95 1.38  47 1.40
  72  0.514  0.923  0.077-  23 1.09  96 1.38  48 1.40
  73  0.491  0.074  0.926-  24 1.09  97 1.38  49 1.40
  74  0.923  0.642  0.075-  25 1.09  98 1.38  50 1.41
  75  0.074  0.363  0.925-  26 1.09  99 1.38  51 1.40
  76  0.644  0.923  0.075-  27 1.09 100 1.38  52 1.41
  77  0.362  0.073  0.927-  28 1.09 101 1.38  53 1.41
  78  0.641  0.925  0.493-  29 1.09 102 1.38  54 1.41
  79  0.358  0.076  0.508-  30 1.09 103 1.38  55 1.41
  80  0.925  0.510  0.360-  31 1.09 104 1.38  56 1.41
  81  0.075  0.490  0.640-  32 1.09 105 1.38  57 1.41
  82  0.925  0.512  0.077-  33 1.09 106 1.38  58 1.41
  83  0.073  0.493  0.925-  34 1.09 107 1.38  59 1.41
  84  0.570  0.504  0.037- 149 1.38  60 1.38  88 1.43
  85  0.429  0.495  0.962- 148 1.38  61 1.38  89 1.43
  86  0.961  0.961  0.428-  62 1.38 150 1.38  90 1.43
  87  0.036  0.037  0.567- 151 1.38  63 1.38  91 1.43
  88  0.506  0.569  0.038- 148 1.38  64 1.38  84 1.43
  89  0.493  0.431  0.961- 149 1.38  65 1.38  85 1.43
  90  0.962  0.961  0.492-  66 1.38 151 1.38  86 1.43
  91  0.036  0.037  0.503- 150 1.38  67 1.38  87 1.43
  92  0.963  0.570  0.495- 153 1.38  68 1.38 104 1.43
  93  0.038  0.430  0.506- 152 1.38  69 1.38 105 1.43
  94  0.506  0.962  0.431- 155 1.38  70 1.38 102 1.43
  95  0.493  0.039  0.570- 154 1.38  71 1.38 103 1.43
  96  0.509  0.961  0.039- 157 1.38  72 1.38 100 1.43
  97  0.496  0.037  0.964- 156 1.38  73 1.38 101 1.43
  98  0.961  0.572  0.039- 158 1.38  74 1.38 106 1.43
  99  0.037  0.433  0.963- 159 1.38  75 1.38 107 1.43
 100  0.573  0.961  0.039- 156 1.38  76 1.38  96 1.43
 101  0.433  0.036  0.964- 157 1.38  77 1.38  97 1.43
 102  0.570  0.963  0.496- 154 1.38  78 1.38  94 1.43
 103  0.429  0.038  0.505- 155 1.38  79 1.38  95 1.43
 104  0.963  0.506  0.430- 152 1.38  80 1.38  92 1.43
 105  0.038  0.494  0.570- 153 1.38  81 1.38  93 1.43
 106  0.962  0.508  0.039- 159 1.38  82 1.38  98 1.43
 107  0.036  0.497  0.963- 158 1.38  83 1.38  99 1.43
 108  0.707  0.602  0.155- 132 1.34  36 1.36   1 2.03
 109  0.293  0.398  0.845- 133 1.34  37 1.36   2 2.03
 110  0.845  0.843  0.295- 134 1.33  38 1.37   7 2.18
 111  0.152  0.155  0.701- 135 1.34  39 1.36   8 1.95
 112  0.607  0.702  0.155- 132 1.34  40 1.36   9 1.94
 113  0.392  0.298  0.844- 133 1.34  41 1.36  10 1.94
 114  0.846  0.843  0.395- 134 1.34  42 1.36   3 2.02
 115  0.153  0.155  0.602- 135 1.34  43 1.36   4 2.03
 116  0.846  0.704  0.395- 136 1.33  44 1.37   3 2.05
 117  0.154  0.296  0.605- 137 1.34  45 1.37   4 2.04
 118  0.608  0.845  0.299- 138 1.34  46 1.36   9 1.94
 119  0.392  0.156  0.702- 139 1.34  47 1.36  10 1.94
 120  0.609  0.843  0.155- 140 1.34  48 1.36   9 1.94
 121  0.396  0.153  0.847- 141 1.34  49 1.36  10 1.93
 122  0.842  0.706  0.154- 142 1.33  50 1.37   7 1.99
 123  0.152  0.299  0.845- 143 1.34  51 1.36   8 1.95
 124  0.709  0.842  0.154- 140 1.34  52 1.37   7 1.98
 125  0.296  0.153  0.847- 141 1.35  53 1.36   8 1.94
 126  0.707  0.845  0.398- 138 1.34  54 1.36   3 2.03
 127  0.293  0.155  0.603- 139 1.34  55 1.36   4 2.03
 128  0.846  0.605  0.296- 136 1.34  56 1.37   1 2.04
 129  0.154  0.395  0.704- 137 1.34  57 1.37   2 2.04
 130  0.845  0.606  0.157- 142 1.34  58 1.36   1 2.04
 131  0.153  0.398  0.845- 143 1.34  59 1.36   2 2.03
 132  0.681  0.676  0.180- 112 1.34 108 1.34   5 2.29
 133  0.318  0.324  0.820- 113 1.34 109 1.34   6 2.25
 134  0.821  0.819  0.321- 110 1.33 114 1.34   5 2.16
 135  0.176  0.179  0.676- 111 1.34 115 1.34   6 2.24
 136  0.822  0.679  0.322- 116 1.33 128 1.34   5 2.24
 137  0.178  0.321  0.679- 117 1.34 129 1.34   6 2.23
 138  0.681  0.821  0.325- 118 1.34 126 1.34   5 2.26
 139  0.318  0.180  0.676- 119 1.34 127 1.34   6 2.24
 140  0.683  0.818  0.178- 124 1.34 120 1.34   5 2.21
 141  0.322  0.177  0.823- 121 1.34 125 1.35   6 2.30
 142  0.819  0.680  0.179- 122 1.33 130 1.34   5 2.20
 143  0.177  0.324  0.821- 123 1.34 131 1.34   6 2.25
 144  0.859  0.432  0.146-   1 2.18
 145  0.142  0.569  0.853-   2 2.18
 146  0.859  0.853  0.569-   3 2.18
 147  0.142  0.147  0.431-   4 2.18
 148  0.436  0.564  0.000-  85 1.38  88 1.38
 149  0.563  0.435  0.999-  84 1.38  89 1.38
 150  0.999  0.999  0.434-  91 1.38  86 1.38
 151  0.999  0.999  0.562-  87 1.38  90 1.38
 152  0.000  0.436  0.437-  93 1.38 104 1.38
 153  0.000  0.564  0.564- 105 1.38  92 1.38
 154  0.563  0.001  0.565-  95 1.38 102 1.38
 155  0.436  0.000  0.436- 103 1.38  94 1.38
 156  0.566  0.999  0.001- 100 1.38  97 1.38
 157  0.439  0.998  0.002-  96 1.38 101 1.38
 158  0.999  0.566  0.001-  98 1.38 107 1.38
 159  0.999  0.438  0.001- 106 1.38  99 1.38
 160  0.865  0.857  0.172-  35 0.97   7 1.84
 

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=    440
   number of dos      NEDOS =    301   number of ions     NIONS =    160
   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  25  72  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 =     715.0000    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 =  0.57E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      48.49       327.21
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.739480  1.397415  7.440086  0.546831
  Thomas-Fermi vector in A             =   1.833653
 
 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           82
 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) 
   0.81744895  0.55185340  0.18549599
   0.18201049  0.44948531  0.81512002
   0.81792325  0.81519211  0.44889847
   0.18186399  0.18488306  0.55053430
   0.75196664  0.75086864  0.25163884
   0.24835697  0.24999760  0.74957292
   0.81607614  0.81241212  0.17624255
   0.18918633  0.19122121  0.80873412
   0.57467963  0.80823063  0.19234164
   0.42652359  0.19120180  0.80895657
   0.68907962  0.45770732  0.07411228
   0.31027275  0.54177110  0.92557101
   0.92363201  0.92301448  0.30869674
   0.07249692  0.07387481  0.68520521
   0.46230474  0.68697731  0.07484238
   0.53700190  0.31240870  0.92418899
   0.92580432  0.92426276  0.53880975
   0.07280235  0.07411478  0.45749944
   0.92566974  0.68848022  0.53989114
   0.07459603  0.31127254  0.46072542
   0.46241240  0.92511968  0.31331135
   0.53696409  0.07602172  0.68781617
   0.46476084  0.92456323  0.07713674
   0.54074831  0.07362594  0.92665129
   0.92356431  0.69033144  0.07489579
   0.07265763  0.31465521  0.92617116
   0.69165701  0.92450045  0.07431545
   0.31426036  0.07185904  0.92828713
   0.68915172  0.92612375  0.54267829
   0.31026135  0.07459016  0.45839252
   0.92574308  0.46034247  0.31176966
   0.07461077  0.53941587  0.68888710
   0.92644540  0.46214990  0.07756952
   0.07284646  0.54249854  0.92603902
   0.86104001  0.84998073  0.12379816
   0.64690071  0.57853875  0.11348921
   0.35243683  0.42095873  0.88619517
   0.88616731  0.88490291  0.35382362
   0.11117542  0.11326771  0.64207922
   0.58340744  0.64255591  0.11353712
   0.41590187  0.35694001  0.88584940
   0.88667746  0.88519931  0.41800468
   0.11123793  0.11318864  0.57829681
   0.88703277  0.64479542  0.41913286
   0.11283794  0.35499646  0.58147489
   0.58350099  0.88645106  0.35784413
   0.41586564  0.11435274  0.64322998
   0.58580929  0.88490692  0.11400953
   0.41962977  0.11198145  0.88828526
   0.88476632  0.64666235  0.11346884
   0.11124922  0.35793112  0.88687242
   0.64950937  0.88422196  0.11303276
   0.35598741  0.11165374  0.88858754
   0.64699841  0.88658008  0.42186550
   0.35240511  0.11400187  0.57920035
   0.88707786  0.58112189  0.35544625
   0.11284254  0.41866095  0.64514994
   0.88636870  0.58281318  0.11476937
   0.11133589  0.42169571  0.88694455
   0.64099843  0.50767151  0.07492002
   0.35836322  0.49181008  0.92465425
   0.92380625  0.92317281  0.35793332
   0.07340572  0.07480350  0.63713316
   0.51182172  0.63850305  0.07542382
   0.48752199  0.36092735  0.92371437
   0.92477576  0.92358808  0.48893447
   0.07336025  0.07467262  0.50709391
   0.92512500  0.63997537  0.49040789
   0.07505725  0.35978951  0.51019986
   0.51189834  0.92456238  0.36182058
   0.48749247  0.07649216  0.63928932
   0.51435251  0.92340159  0.07694899
   0.49112815  0.07413835  0.92613648
   0.92285010  0.64195673  0.07543318
   0.07350803  0.36280224  0.92533039
   0.64370746  0.92301946  0.07511328
   0.36199427  0.07323715  0.92698220
   0.64106616  0.92522780  0.49271381
   0.35834911  0.07552631  0.50835920
   0.92516393  0.50984370  0.36024861
   0.07507395  0.48993881  0.64037621
   0.92510569  0.51169040  0.07722925
   0.07346434  0.49286607  0.92547135
   0.57023931  0.50427921  0.03745753
   0.42912513  0.49515325  0.96182877
   0.96111907  0.96082405  0.42787038
   0.03639576  0.03704316  0.56712727
   0.50637234  0.56882758  0.03769594
   0.49301353  0.43058104  0.96148134
   0.96150321  0.96093650  0.49235041
   0.03626873  0.03698768  0.50275131
   0.96250204  0.56974344  0.49468332
   0.03799262  0.43002312  0.50594040
   0.50642439  0.96239553  0.43146968
   0.49300395  0.03872031  0.56965124
   0.50911105  0.96073697  0.03924919
   0.49646498  0.03658471  0.96371404
   0.96096018  0.57193080  0.03870189
   0.03655367  0.43279024  0.96315022
   0.57313288  0.96075322  0.03862426
   0.43252590  0.03620882  0.96409616
   0.57029239  0.96267611  0.49603835
   0.42912658  0.03836200  0.50506274
   0.96250953  0.50555342  0.43048079
   0.03799949  0.49422353  0.57015229
   0.96165375  0.50762826  0.03926901
   0.03648842  0.49702130  0.96310452
   0.70650095  0.60205147  0.15537965
   0.29279987  0.39755795  0.84476890
   0.84482354  0.84298985  0.29464425
   0.15233771  0.15510426  0.70148104
   0.60749165  0.70156029  0.15525907
   0.39184117  0.29794949  0.84435154
   0.84552365  0.84345095  0.39476317
   0.15259829  0.15505913  0.60217812
   0.84552234  0.70400876  0.39514584
   0.15407448  0.29579063  0.60545641
   0.60753656  0.84480488  0.29885196
   0.39180961  0.15583223  0.70221114
   0.60943244  0.84340384  0.15535542
   0.39580199  0.15341077  0.84684412
   0.84210705  0.70579867  0.15421623
   0.15241636  0.29853013  0.84501336
   0.70905034  0.84198204  0.15392606
   0.29618658  0.15298039  0.84725597
   0.70661631  0.84480245  0.39841752
   0.29275917  0.15541212  0.60257565
   0.84560491  0.60518433  0.29627403
   0.15408111  0.39465507  0.70433922
   0.84503225  0.60645135  0.15659373
   0.15266714  0.39786021  0.84508109
   0.68127447  0.67584865  0.17965189
   0.31804201  0.32370594  0.82046142
   0.82144398  0.81921293  0.32071586
   0.17647894  0.17939550  0.67604208
   0.82155916  0.67871910  0.32166234
   0.17796354  0.32111251  0.67897899
   0.68137413  0.82057862  0.32465928
   0.31800093  0.17970540  0.67641153
   0.68335822  0.81844419  0.17847305
   0.32166614  0.17735224  0.82289509
   0.81943265  0.68010276  0.17930666
   0.17652338  0.32402063  0.82077196
   0.85935605  0.43183703  0.14634811
   0.14158784  0.56947592  0.85293654
   0.85883127  0.85322700  0.56893766
   0.14187965  0.14747250  0.43061128
   0.43633649  0.56404534  0.00002588
   0.56304629  0.43536884  0.99910570
   0.99873645  0.99889686  0.43365887
   0.99930493  0.99901914  0.56161353
   0.00043321  0.43620634  0.43661892
   0.00045202  0.56355695  0.56401526
   0.56304712  0.00111591  0.56492045
   0.43638077  0.00016053  0.43619440
   0.56641361  0.99915538  0.00114856
   0.43920381  0.99834930  0.00210220
   0.99887246  0.56627508  0.00125427
   0.99947654  0.43841254  0.00140624
   0.86454545  0.85693098  0.17215763
 
 position of ions in cartesian coordinates  (Angst):
  22.19175000  9.43967000  3.36896000
  -0.01806000  3.43105000 14.80413000
  22.20150000 12.82287000  8.15285000
  -0.02143000  0.03110000  9.99875000
  22.21288000 12.84873000  4.57024000
  -0.03187000  0.00907000 13.61367000
  25.15322000 14.51751000  3.20090000
  -2.65196000 -1.50232000 14.68815000
  19.57466000 14.33375000  3.49329000
   2.60900000 -1.50412000 14.69219000
  19.53596000  8.34052000  1.34602000
   2.62507000  4.50035000 16.81013000
  27.29624000 15.79852000  5.60652000
  -5.17130000 -2.97045000 12.44463000
  17.04082000 12.75171000  1.35928000
   5.12540000  0.09156000 16.78503000
  24.80651000 14.34715000  9.78581000
  -2.63681000 -1.50585000  8.30906000
  22.17697000  9.79891000  9.80545000
  -0.00299000  3.04126000  8.36765000
  17.03953000 15.80948000  5.69033000
   5.12446000 -2.94584000 12.49205000
  19.70441000 17.31304000  1.40095000
   2.53335000 -4.52332000 16.82975000
  27.30719000 12.81597000  1.36025000
  -5.16985000  0.12212000 16.82103000
  24.76708000 17.32992000  1.34971000
  -2.52741000 -4.56784000 16.85946000
  19.53579000 14.35819000  9.85607000
   2.62490000 -1.50242000  8.32528000
  22.17847000  6.86749000  5.66233000
  -0.00292000  5.97253000 12.51150000
  24.81116000  8.40392000  1.40881000
  -2.63767000  4.51136000 16.81863000
  27.14858000 15.57736000  2.24841000
  19.50375000 10.41533000  2.06118000
   2.65715000  2.42590000 16.09499000
  25.54232000 14.77513000  6.42611000
  -3.39844000 -1.93521000 11.66138000
  18.80495000 11.64803000  2.06205000
   3.35861000  1.19508000 16.08871000
  24.84521000 14.36933000  7.59176000
  -2.69064000 -1.52778000 10.50297000
  22.17477000  9.73178000  7.61225000
  -0.00902000  3.10920000 10.56069000
  18.80240000 14.77917000  6.49913000
   3.35822000 -1.92169000 11.68228000
  21.54038000 16.31282000  2.07063000
   0.69796000 -3.53858000 16.13295000
  25.53475000 11.72756000  2.06081000
  -3.39830000  1.20761000 16.10729000
  22.95635000 16.30589000  2.05289000
  -0.72048000 -3.54683000 16.13844000
  19.50213000 14.37117000  7.66188000
   2.65694000 -1.51791000 10.51938000
  22.17593000  8.91373000  6.45558000
  -0.00905000  3.92715000 11.71715000
  24.84785000 10.48945000  2.08443000
  -2.69010000  2.43529000 16.10860000
  19.01471000  9.29768000  1.36069000
   3.14777000  3.54395000 16.79348000
  26.75587000 15.48588000  6.50075000
  -4.60777000 -2.64434000 11.57155000
  17.59503000 11.81434000  1.36984000
   4.57132000  1.02910000 16.77641000
  25.32929000 14.65394000  8.87998000
  -3.16821000 -1.81309000  9.20979000
  22.17575000  9.18195000  8.90674000
  -0.00339000  3.65851000  9.26620000
  17.59292000 15.48772000  6.57135000
   4.57062000 -2.62564000 11.61071000
  20.79345000 17.29187000  1.39754000
   1.44427000 -4.51015000 16.82040000
  26.74897000 11.88080000  1.37001000
  -4.60777000  1.05485000 16.80576000
  23.67839000 17.29628000  1.36420000
  -1.43902000 -4.53293000 16.83576000
  19.01348000 14.66129000  8.94862000
   3.14768000 -1.80476000  9.23277000
  22.17695000  7.51008000  6.54280000
  -0.00335000  5.33061000 11.63045000
  25.33457000  9.36028000  1.40263000
  -3.16804000  3.55905000 16.80832000
  17.82323000  9.47254000  0.68030000
   4.34196000  3.36999000 17.46864000
  27.22536000 15.76265000  7.77094000
  -5.07099000 -2.92277000 10.30011000
  17.11992000 10.71425000  0.68463000
   5.04669000  2.12852000 17.46233000
  26.52010000 15.35139000  8.94202000
  -4.36055000 -2.51108000  9.13092000
  22.17849000  7.80183000  8.98439000
   0.00064000  5.03856000  9.18884000
  17.11870000 15.76984000  7.83631000
   5.04623000 -2.90665000 10.34595000
  21.50927000 18.25269000  0.71284000
   0.72950000 -5.47439000 17.50288000
  27.22498000 10.76757000  0.70290000
  -5.07064000  2.16037000 17.49264000
  22.93625000 18.25701000  0.70149000
  -0.69694000 -5.48408000 17.50982000
  17.82226000 15.36125000  9.00900000
   4.34182000 -2.49943000  9.17290000
  22.17881000  6.97714000  7.81835000
   0.00065000  5.86339000 10.35505000
  26.52103000  9.52543000  0.71320000
  -4.35933000  3.39779000 17.49181000
  20.62176000 10.59961000  2.82199000
   1.53442000  2.24080000 15.34261000
  24.81688000 14.34730000  5.35130000
  -2.68034000 -1.51028000 12.74023000
  19.53072000 12.51698000  2.81980000
   2.63103000  0.32496000 15.33503000
  23.72729000 13.71425000  7.16965000
  -1.57388000 -0.87445000 10.93670000
  22.17676000 11.02606000  7.17660000
  -0.01694000  1.81510000 10.99624000
  19.52782000 14.35528000  5.42772000
   2.63062000 -1.50094000 12.75349000
  21.14558000 15.24835000  2.82155000
   1.08846000 -2.47492000 15.38030000
  24.79256000 12.60530000  2.80086000
  -2.67981000  0.33190000 15.34705000
  23.35498000 15.23013000  2.79559000
  -1.13014000 -2.48585000 15.38778000
  20.62108000 13.71685000  7.23602000
   1.53410000 -0.87020000 10.94392000
  22.17914000  9.75658000  5.38090000
  -0.01702000  3.08528000 12.79214000
  23.72942000 10.67657000  2.84404000
  -1.57354000  2.24462000 15.34828000
  20.61146000 11.86536000  3.26282000
   1.54485000  0.97422000 14.90114000
  23.74560000 13.72218000  5.82481000
  -1.59348000 -0.87931000 12.27821000
  22.17974000 11.01012000  5.84200000
  -0.02164000  1.83141000 12.33155000
  20.61056000 13.72320000  5.89643000
   1.54452000 -0.87571000 12.28492000
  22.25197000 14.61939000  3.24141000
  -0.02466000 -1.86024000 14.94534000
  23.72652000 11.94951000  3.25655000
  -1.59369000  0.97829000 14.90678000
  22.22443000  7.37909000  2.65796000
  -0.00334000  5.49967000 15.49095000
  22.19939000 12.78579000 10.33299000
   0.00680000  0.07946000  7.82072000
  15.93137000 10.86367000  0.00047000
   6.23574000  1.97950000 18.14566000
  28.41763000 16.45884000  7.87607000
  27.01269000 15.64079000 10.19997000
   0.00493000  5.60212000  7.92983000
   0.00481000  7.23814000 10.24359000
   6.23511000 -3.60060000 10.26003000
   4.84278000 -2.79365000  7.92212000
  23.62864000 19.23694000  0.02086000
  20.78788000 19.21530000  0.03818000
  28.41834000 10.89874000  0.02278000
  27.01220000  8.43506000  0.02554000
  26.76713000 15.40116000  3.12671000
 


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


 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   229598. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      37321. kBytes
   fftplans  :      24606. kBytes
   grid      :      92945. kBytes
   one-center:        248. kBytes
   wavefun   :      44478. kBytes
 
     INWAV:  cpu time    5.7666: real time    5.8062
 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          622 (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    0.0101: real time    0.0106


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


    POTLOK:  cpu time    1.3584: real time    1.3598
    SETDIJ:  cpu time    0.0401: real time    0.0494
    TRIAL :  cpu time   10.1644: real time   10.1964
    CORREC:  cpu time    4.8651: real time    4.8704
    CHARGE:  cpu time    1.4024: real time    1.4028
    --------------------------------------------
      LOOP:  cpu time   17.8492: real time   17.8983

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1148822E+04  (-0.9841035E-04)
 number of electron     714.9999995 magnetization      -1.0000000
 augmentation part       96.4483015 magnetization      -0.5983969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       349.70152781
  Ewald energy   TEWEN  =     72542.88027031
  -Hartree energ DENC   =   -110480.17275378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2764.20417597
  PAW double counting   =     71796.15381121   -73426.74605216
  entropy T*S    EENTRO =        -0.00069283
  eigenvalues    EBANDS =     -8441.48152372
  atomic energy  EATOM  =     43746.63894345
  ---------------------------------------------------
  free energy    TOTEN  =     -1148.82227630 eV

  energy without entropy =    -1148.82158347  energy(sigma->0) =    -1148.82192989


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




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


    POTLOK:  cpu time    1.3332: real time    1.3337
    SETDIJ:  cpu time    0.0343: real time    0.0343
    TRIAL :  cpu time   10.2855: real time   10.2892
    CORREC:  cpu time    4.8743: real time    4.8763
    CHARGE:  cpu time    1.4247: real time    1.4250
    --------------------------------------------
      LOOP:  cpu time   17.9528: real time   17.9609

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1851860E-03  (-0.9293136E-04)
 number of electron     714.9999995 magnetization      -1.0000000
 augmentation part       96.4482339 magnetization      -0.5984359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       349.70152781
  Ewald energy   TEWEN  =     72542.88027031
  -Hartree energ DENC   =   -110480.13460924
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2764.20391428
  PAW double counting   =     71796.13783448   -73426.72695619
  entropy T*S    EENTRO =        -0.00071192
  eigenvalues    EBANDS =     -8441.52269355
  atomic energy  EATOM  =     43746.63894345
  ---------------------------------------------------
  free energy    TOTEN  =     -1148.82246149 eV

  energy without entropy =    -1148.82174957  energy(sigma->0) =    -1148.82210553


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




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


    POTLOK:  cpu time    1.2858: real time    1.2864
    SETDIJ:  cpu time    0.0345: real time    0.0345
    TRIAL :  cpu time   10.1644: real time   10.1670
    CORREC:  cpu time    4.8388: real time    4.8402
    CHARGE:  cpu time    1.4176: real time    1.4182
    --------------------------------------------
      LOOP:  cpu time   17.7417: real time   17.7469

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1716679E-03  (-0.8594360E-04)
 number of electron     714.9999995 magnetization      -1.0000000
 augmentation part       96.4481616 magnetization      -0.5984804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       349.70152781
  Ewald energy   TEWEN  =     72542.88027031
  -Hartree energ DENC   =   -110480.09316205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2764.20363899
  PAW double counting   =     71796.12053944   -73426.70634102
  entropy T*S    EENTRO =        -0.00073329
  eigenvalues    EBANDS =     -8441.56733816
  atomic energy  EATOM  =     43746.63894345
  ---------------------------------------------------
  free energy    TOTEN  =     -1148.82263316 eV

  energy without entropy =    -1148.82189987  energy(sigma->0) =    -1148.82226651


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




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


    POTLOK:  cpu time    1.2563: real time    1.2566
    SETDIJ:  cpu time    0.0338: real time    0.0340
    TRIAL :  cpu time   10.0257: real time   10.0516
    CORREC:  cpu time    4.7769: real time    4.7782
    CHARGE:  cpu time    1.4053: real time    1.4057
    --------------------------------------------
      LOOP:  cpu time   17.4986: real time   17.5269

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1538171E-03  (-0.7260805E-04)
 number of electron     714.9999995 magnetization      -1.0000000
 augmentation part       96.4480871 magnetization      -0.5985303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       349.70152781
  Ewald energy   TEWEN  =     72542.88027031
  -Hartree energ DENC   =   -110480.04726009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2764.20334823
  PAW double counting   =     71796.10149727   -73426.68372252
  entropy T*S    EENTRO =        -0.00075686
  eigenvalues    EBANDS =     -8441.61665814
  atomic energy  EATOM  =     43746.63894345
  ---------------------------------------------------
  free energy    TOTEN  =     -1148.82278697 eV

  energy without entropy =    -1148.82203012  energy(sigma->0) =    -1148.82240855


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




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


    POTLOK:  cpu time    1.3166: real time    1.3169
    SETDIJ:  cpu time    0.0343: real time    0.0343
    TRIAL :  cpu time   10.0775: real time   10.0802
    CORREC:  cpu time    4.9012: real time    4.9027
    CHARGE:  cpu time    1.3936: real time    1.3939
    --------------------------------------------
      LOOP:  cpu time   17.7239: real time   17.7287

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1229957E-03  (-0.4874848E-04)
 number of electron     714.9999995 magnetization      -1.0000000
 augmentation part       96.4480223 magnetization      -0.5985809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       349.70152781
  Ewald energy   TEWEN  =     72542.88027031
  -Hartree energ DENC   =   -110479.99743394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2764.20305521
  PAW double counting   =     71796.08101222   -73426.65950943
  entropy T*S    EENTRO =        -0.00078054
  eigenvalues    EBANDS =     -8441.67001874
  atomic energy  EATOM  =     43746.63894345
  ---------------------------------------------------
  free energy    TOTEN  =     -1148.82290997 eV

  energy without entropy =    -1148.82212943  energy(sigma->0) =    -1148.82251970


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




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


    POTLOK:  cpu time    1.2536: real time    1.2552
    SETDIJ:  cpu time    0.0341: real time    0.0341
    TRIAL :  cpu time   10.1344: real time   10.1370
    CORREC:  cpu time    4.9044: real time    4.9058
    CHARGE:  cpu time    1.3945: real time    1.3951
    --------------------------------------------
      LOOP:  cpu time   17.7221: real time   17.7278

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7509306E-04  (-0.1968001E-04)
 number of electron     714.9999995 magnetization      -1.0000000
 augmentation part       96.4479923 magnetization      -0.5986210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       349.70152781
  Ewald energy   TEWEN  =     72542.88027031
  -Hartree energ DENC   =   -110479.94888366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2764.20281305
  PAW double counting   =     71796.06142380   -73426.63657457
  entropy T*S    EENTRO =        -0.00079917
  eigenvalues    EBANDS =     -8441.72172472
  atomic energy  EATOM  =     43746.63894345
  ---------------------------------------------------
  free energy    TOTEN  =     -1148.82298506 eV

  energy without entropy =    -1148.82218589  energy(sigma->0) =    -1148.82258548


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




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


    POTLOK:  cpu time    1.3265: real time    1.3270
    SETDIJ:  cpu time    0.0338: real time    0.0338
    TRIAL :  cpu time   10.2294: real time   10.2321
    CORREC:  cpu time    4.8640: real time    4.8653
    CHARGE:  cpu time    1.3715: real time    1.3953
    --------------------------------------------
      LOOP:  cpu time   17.8259: real time   17.8542

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2617057E-04  (-0.3171097E-05)
 number of electron     714.9999995 magnetization      -1.0000000
 augmentation part       96.4480061 magnetization      -0.5986405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       349.70152781
  Ewald energy   TEWEN  =     72542.88027031
  -Hartree energ DENC   =   -110479.91395302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2764.20273188
  PAW double counting   =     71796.04813519   -73426.62148793
  entropy T*S    EENTRO =        -0.00080839
  eigenvalues    EBANDS =     -8441.75837974
  atomic energy  EATOM  =     43746.63894345
  ---------------------------------------------------
  free energy    TOTEN  =     -1148.82301123 eV

  energy without entropy =    -1148.82220285  energy(sigma->0) =    -1148.82260704


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




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


    POTLOK:  cpu time    1.2871: real time    1.2878
    SETDIJ:  cpu time    0.0342: real time    0.0342
    TRIAL :  cpu time   10.0710: real time   10.0738
    CORREC:  cpu time    4.7891: real time    4.7903
    CHARGE:  cpu time    1.3993: real time    1.3996
    --------------------------------------------
      LOOP:  cpu time   17.5817: real time   17.5862

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3713998E-05  (-0.2206155E-05)
 number of electron     714.9999995 magnetization      -1.0000000
 augmentation part       96.4481382 magnetization      -0.5986636

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       349.70152781
  Ewald energy   TEWEN  =     72542.88027031
  -Hartree energ DENC   =   -110479.90124636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2764.20284053
  PAW double counting   =     71796.04462484   -73426.61821566
  entropy T*S    EENTRO =        -0.00082005
  eigenvalues    EBANDS =     -8441.77095148
  atomic energy  EATOM  =     43746.63894345
  ---------------------------------------------------
  free energy    TOTEN  =     -1148.82301495 eV

  energy without entropy =    -1148.82219490  energy(sigma->0) =    -1148.82260492


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




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


    POTLOK:  cpu time    1.2501: real time    1.2505
    SETDIJ:  cpu time    0.0343: real time    0.0343
    TRIAL :  cpu time    9.9933: real time   10.0311
    CORREC:  cpu time    4.8086: real time    4.8099
    CHARGE:  cpu time    1.3901: real time    1.4111
    --------------------------------------------
      LOOP:  cpu time   17.4772: real time   17.5378

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2313463E-05  (-0.2878987E-05)
 number of electron     714.9999995 magnetization      -1.0000000
 augmentation part       96.4483949 magnetization      -0.5986822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       349.70152781
  Ewald energy   TEWEN  =     72542.88027031
  -Hartree energ DENC   =   -110479.90412532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2764.20357478
  PAW double counting   =     71796.05294417   -73426.63132550
  entropy T*S    EENTRO =        -0.00083072
  eigenvalues    EBANDS =     -8441.76400692
  atomic energy  EATOM  =     43746.63894345
  ---------------------------------------------------
  free energy    TOTEN  =     -1148.82301726 eV

  energy without entropy =    -1148.82218654  energy(sigma->0) =    -1148.82260190


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




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


    POTLOK:  cpu time    1.2577: real time    1.2580
    SETDIJ:  cpu time    0.0368: real time    0.0368
    TRIAL :  cpu time   10.2267: real time   10.2348
    CORREC:  cpu time    4.8442: real time    4.8455
    CHARGE:  cpu time    1.4435: real time    1.4440
    --------------------------------------------
      LOOP:  cpu time   17.8097: real time   17.8199

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2847853E-05  (-0.6210679E-06)
 number of electron     714.9999995 magnetization      -1.0000000
 augmentation part       96.4484404 magnetization      -0.5986802

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       349.70152781
  Ewald energy   TEWEN  =     72542.88027031
  -Hartree energ DENC   =   -110479.93025470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2764.20494686
  PAW double counting   =     71796.07647451   -73426.66454153
  entropy T*S    EENTRO =        -0.00083060
  eigenvalues    EBANDS =     -8441.72955610
  atomic energy  EATOM  =     43746.63894345
  ---------------------------------------------------
  free energy    TOTEN  =     -1148.82302011 eV

  energy without entropy =    -1148.82218951  energy(sigma->0) =    -1148.82260481


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




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


    POTLOK:  cpu time    1.2600: real time    1.2603
    SETDIJ:  cpu time    0.0339: real time    0.0339
    TRIAL :  cpu time   10.0792: real time   10.0820
    CORREC:  cpu time    4.7297: real time    4.7310
    CHARGE:  cpu time    1.3971: real time    1.3973
    --------------------------------------------
      LOOP:  cpu time   17.5007: real time   17.5054

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6102637E-06  (-0.2927138E-06)
 number of electron     714.9999995 magnetization      -1.0000000
 augmentation part       96.4484073 magnetization      -0.5986782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       349.70152781
  Ewald energy   TEWEN  =     72542.88027031
  -Hartree energ DENC   =   -110479.93951599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2764.20517228
  PAW double counting   =     71796.08275814   -73426.67260175
  entropy T*S    EENTRO =        -0.00083056
  eigenvalues    EBANDS =     -8441.71874436
  atomic energy  EATOM  =     43746.63894345
  ---------------------------------------------------
  free energy    TOTEN  =     -1148.82302072 eV

  energy without entropy =    -1148.82219016  energy(sigma->0) =    -1148.82260544


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


  average scaling for gradient   0.8232


 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 -41.8250       2 -41.8091       3 -41.7358       4 -41.7801       5 -41.8415
       6 -41.9886       7 -74.2435       8 -73.1663       9 -73.2769      10 -73.2103
      11 -41.3211      12 -41.3117      13 -40.9344      14 -41.5009      15 -41.6112
      16 -41.6116      17 -41.1210      18 -41.1884      19 -41.2222      20 -41.2255
      21 -41.6061      22 -41.6077      23 -41.6789      24 -41.6407      25 -41.5209
      26 -41.6036      27 -41.5570      28 -41.6370      29 -41.3003      30 -41.2980
      31 -41.2393      32 -41.2353      33 -41.3207      34 -41.3122      35 -42.5245
      36 -58.8298      37 -58.8334      38 -58.4531      39 -58.7217      40 -58.7984
      41 -58.8001      42 -58.5741      43 -58.7510      44 -58.8069      45 -58.8183
      46 -58.7930      47 -58.7943      48 -58.8367      49 -58.7951      50 -58.8608
      51 -58.8091      52 -58.8641      53 -58.7996      54 -58.8183      55 -58.8255
      56 -58.8151      57 -58.8213      58 -58.8662      59 -58.8395      60 -58.1099
      61 -58.1057      62 -57.8038      63 -58.0783      64 -58.1930      65 -58.1941
      66 -57.8669      67 -57.9809      68 -58.0314      69 -58.0352      70 -58.1856
      71 -58.1875      72 -58.2547      73 -58.2332      74 -58.1842      75 -58.1988
      76 -58.2292      77 -58.2359      78 -58.0978      79 -58.0971      80 -58.0377
      81 -58.0381      82 -58.1166      83 -58.1106      84 -59.7413      85 -59.7435
      86 -59.4664      87 -59.6294      88 -59.7506      89 -59.7537      90 -59.5141
      91 -59.6105      92 -59.6715      93 -59.6774      94 -59.7456      95 -59.7474
      96 -59.8146      97 -59.7942      98 -59.7698      99 -59.7586     100 -59.8149
     101 -59.7973     102 -59.7329     103 -59.7361     104 -59.6750     105 -59.6791
     106 -59.7573     107 -59.7468     108 -73.5867     109 -73.5923     110 -73.0774
     111 -73.6219     112 -73.6754     113 -73.6810     114 -73.3874     115 -73.5446
     116 -73.6522     117 -73.6740     118 -73.6760     119 -73.6767     120 -73.6837
     121 -73.5979     122 -73.7586     123 -73.6799     124 -73.6817     125 -73.5832
     126 -73.5723     127 -73.5842     128 -73.6727     129 -73.6802     130 -73.6732
     131 -73.6019     132 -74.1209     133 -74.1668     134 -73.9955     135 -74.1226
     136 -74.2543     137 -74.2763     138 -74.1471     139 -74.1694     140 -74.1627
     141 -74.0423     142 -74.2713     143 -74.1788     144 -97.8172     145 -97.8084
     146 -97.7448     147 -97.7711     148 -81.2008     149 -81.2017     150 -80.9700
     151 -81.0384     152 -81.1108     153 -81.1101     154 -81.1955     155 -81.1962
     156 -81.2670     157 -81.2792     158 -81.2001     159 -81.2088     160 -78.2386
 
 
 
 E-fermi :  -3.3773     XC(G=0):  -2.6452     alpha+bet : -1.8141


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.2131      1.00000
      2     -27.1458      1.00000
      3     -27.1419      1.00000
      4     -27.1419      1.00000
      5     -27.0532      1.00000
      6     -26.9400      1.00000
      7     -26.4997      1.00000
      8     -26.4856      1.00000
      9     -26.4555      1.00000
     10     -26.3915      1.00000
     11     -26.3917      1.00000
     12     -26.3700      1.00000
     13     -26.3587      1.00000
     14     -26.3541      1.00000
     15     -26.3515      1.00000
     16     -26.3422      1.00000
     17     -26.2941      1.00000
     18     -26.2712      1.00000
     19     -26.2675      1.00000
     20     -26.2658      1.00000
     21     -26.2380      1.00000
     22     -26.1733      1.00000
     23     -26.1078      1.00000
     24     -26.0598      1.00000
     25     -21.7437      1.00000
     26     -21.3414      1.00000
     27     -21.3339      1.00000
     28     -21.2998      1.00000
     29     -21.2978      1.00000
     30     -21.2840      1.00000
     31     -21.2641      1.00000
     32     -21.2084      1.00000
     33     -21.2088      1.00000
     34     -21.1966      1.00000
     35     -21.1810      1.00000
     36     -21.1523      1.00000
     37     -21.1195      1.00000
     38     -21.0770      1.00000
     39     -21.0676      1.00000
     40     -21.0617      1.00000
     41     -21.0023      1.00000
     42     -20.9293      1.00000
     43     -20.8642      1.00000
     44     -20.4855      1.00000
     45     -20.4585      1.00000
     46     -20.4450      1.00000
     47     -20.4337      1.00000
     48     -20.4032      1.00000
     49     -20.2315      1.00000
     50     -18.9245      1.00000
     51     -18.8497      1.00000
     52     -18.8434      1.00000
     53     -18.8227      1.00000
     54     -18.8126      1.00000
     55     -18.6534      1.00000
     56     -18.6137      1.00000
     57     -18.5479      1.00000
     58     -18.5410      1.00000
     59     -18.5390      1.00000
     60     -18.4501      1.00000
     61     -18.3351      1.00000
     62     -17.9503      1.00000
     63     -17.8578      1.00000
     64     -17.8541      1.00000
     65     -17.8291      1.00000
     66     -17.8139      1.00000
     67     -17.6526      1.00000
     68     -17.6199      1.00000
     69     -17.5697      1.00000
     70     -17.5557      1.00000
     71     -17.5492      1.00000
     72     -17.4793      1.00000
     73     -17.4147      1.00000
     74     -17.4058      1.00000
     75     -17.3706      1.00000
     76     -17.3475      1.00000
     77     -17.3339      1.00000
     78     -15.7210      1.00000
     79     -15.7188      1.00000
     80     -15.7032      1.00000
     81     -15.6743      1.00000
     82     -15.6524      1.00000
     83     -15.6153      1.00000
     84     -15.6131      1.00000
     85     -15.6098      1.00000
     86     -15.5829      1.00000
     87     -15.5649      1.00000
     88     -15.4767      1.00000
     89     -15.4653      1.00000
     90     -15.4218      1.00000
     91     -15.4098      1.00000
     92     -15.3892      1.00000
     93     -15.3849      1.00000
     94     -15.3006      1.00000
     95     -15.1788      1.00000
     96     -14.2227      1.00000
     97     -14.2099      1.00000
     98     -14.1740      1.00000
     99     -14.1346      1.00000
    100     -14.0845      1.00000
    101     -14.0741      1.00000
    102     -14.0656      1.00000
    103     -14.0534      1.00000
    104     -14.0460      1.00000
    105     -13.9806      1.00000
    106     -13.9156      1.00000
    107     -13.9032      1.00000
    108     -13.8593      1.00000
    109     -13.7944      1.00000
    110     -13.7851      1.00000
    111     -13.7562      1.00000
    112     -13.7367      1.00000
    113     -13.5463      1.00000
    114     -13.2297      1.00000
    115     -13.2170      1.00000
    116     -13.1770      1.00000
    117     -13.1355      1.00000
    118     -13.0927      1.00000
    119     -13.0766      1.00000
    120     -13.0277      1.00000
    121     -13.0149      1.00000
    122     -12.9918      1.00000
    123     -12.9587      1.00000
    124     -12.9183      1.00000
    125     -12.7906      1.00000
    126     -12.6232      1.00000
    127     -12.2875      1.00000
    128     -12.2827      1.00000
    129     -12.2487      1.00000
    130     -12.2161      1.00000
    131     -12.0932      1.00000
    132     -11.7404      1.00000
    133     -11.2924      1.00000
    134     -11.2721      1.00000
    135     -11.2439      1.00000
    136     -11.1982      1.00000
    137     -11.1495      1.00000
    138     -11.1182      1.00000
    139     -11.0280      1.00000
    140     -11.0100      1.00000
    141     -10.9999      1.00000
    142     -10.9821      1.00000
    143     -10.9790      1.00000
    144     -10.9715      1.00000
    145     -10.9336      1.00000
    146     -10.9034      1.00000
    147     -10.8906      1.00000
    148     -10.8505      1.00000
    149     -10.7950      1.00000
    150     -10.7941      1.00000
    151     -10.7594      1.00000
    152     -10.7451      1.00000
    153     -10.7292      1.00000
    154     -10.7091      1.00000
    155     -10.7060      1.00000
    156     -10.6821      1.00000
    157     -10.6404      1.00000
    158     -10.5629      1.00000
    159     -10.5501      1.00000
    160     -10.5432      1.00000
    161     -10.5231      1.00000
    162     -10.4842      1.00000
    163     -10.4820      1.00000
    164     -10.4308      1.00000
    165     -10.3374      1.00000
    166     -10.3316      1.00000
    167     -10.2525      1.00000
    168     -10.2076      1.00000
    169     -10.1697      1.00000
    170     -10.1594      1.00000
    171     -10.1560      1.00000
    172     -10.1548      1.00000
    173     -10.0956      1.00000
    174     -10.0896      1.00000
    175     -10.0499      1.00000
    176     -10.0433      1.00000
    177     -10.0335      1.00000
    178     -10.0319      1.00000
    179     -10.0292      1.00000
    180     -10.0100      1.00000
    181      -9.9930      1.00000
    182      -9.9508      1.00000
    183      -9.9215      1.00000
    184      -9.9100      1.00000
    185      -9.8193      1.00000
    186      -9.8150      1.00000
    187      -9.7976      1.00000
    188      -9.7857      1.00000
    189      -9.7398      1.00000
    190      -9.6961      1.00000
    191      -9.6655      1.00000
    192      -9.6162      1.00000
    193      -9.6050      1.00000
    194      -9.5575      1.00000
    195      -9.5356      1.00000
    196      -9.5205      1.00000
    197      -9.4806      1.00000
    198      -9.4683      1.00000
    199      -9.4595      1.00000
    200      -9.4506      1.00000
    201      -9.4261      1.00000
    202      -9.4117      1.00000
    203      -9.4069      1.00000
    204      -9.3822      1.00000
    205      -9.3769      1.00000
    206      -9.3687      1.00000
    207      -9.3494      1.00000
    208      -9.3325      1.00000
    209      -9.3224      1.00000
    210      -9.3194      1.00000
    211      -9.3064      1.00000
    212      -9.2964      1.00000
    213      -9.2743      1.00000
    214      -9.2733      1.00000
    215      -9.2564      1.00000
    216      -9.2462      1.00000
    217      -9.2355      1.00000
    218      -9.2243      1.00000
    219      -9.2042      1.00000
    220      -9.1988      1.00000
    221      -9.1961      1.00000
    222      -9.1945      1.00000
    223      -9.1905      1.00000
    224      -9.1832      1.00000
    225      -9.1656      1.00000
    226      -9.1506      1.00000
    227      -9.1409      1.00000
    228      -9.1206      1.00000
    229      -9.1031      1.00000
    230      -9.0676      1.00000
    231      -9.0440      1.00000
    232      -9.0374      1.00000
    233      -9.0324      1.00000
    234      -8.9994      1.00000
    235      -8.9175      1.00000
    236      -8.8501      1.00000
    237      -8.8278      1.00000
    238      -8.6811      1.00000
    239      -8.6202      1.00000
    240      -8.4975      1.00000
    241      -8.3687      1.00000
    242      -8.3482      1.00000
    243      -8.3181      1.00000
    244      -8.2876      1.00000
    245      -8.2564      1.00000
    246      -8.2221      1.00000
    247      -8.2022      1.00000
    248      -8.1681      1.00000
    249      -8.1197      1.00000
    250      -8.0513      1.00000
    251      -8.0249      1.00000
    252      -8.0057      1.00000
    253      -7.9876      1.00000
    254      -7.9672      1.00000
    255      -7.9302      1.00000
    256      -7.8764      1.00000
    257      -7.8065      1.00000
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    437       2.1621      0.00000
    438       2.2017      0.00000
    439       2.2566      0.00000
    440       2.3372      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.2134      1.00000
      2     -27.1458      1.00000
      3     -27.1420      1.00000
      4     -27.1419      1.00000
      5     -27.0533      1.00000
      6     -26.9402      1.00000
      7     -26.5127      1.00000
      8     -26.4857      1.00000
      9     -26.4598      1.00000
     10     -26.4074      1.00000
     11     -26.3906      1.00000
     12     -26.3706      1.00000
     13     -26.3655      1.00000
     14     -26.3546      1.00000
     15     -26.3527      1.00000
     16     -26.3425      1.00000
     17     -26.2949      1.00000
     18     -26.2712      1.00000
     19     -26.2676      1.00000
     20     -26.2657      1.00000
     21     -26.2394      1.00000
     22     -26.1733      1.00000
     23     -26.1079      1.00000
     24     -26.0601      1.00000
     25     -22.1124      1.00000
     26     -21.3641      1.00000
     27     -21.3343      1.00000
     28     -21.3169      1.00000
     29     -21.3005      1.00000
     30     -21.2899      1.00000
     31     -21.2658      1.00000
     32     -21.2288      1.00000
     33     -21.2088      1.00000
     34     -21.1985      1.00000
     35     -21.1831      1.00000
     36     -21.1540      1.00000
     37     -21.1206      1.00000
     38     -21.0778      1.00000
     39     -21.0680      1.00000
     40     -21.0619      1.00000
     41     -21.0023      1.00000
     42     -20.9304      1.00000
     43     -20.8645      1.00000
     44     -20.4872      1.00000
     45     -20.4602      1.00000
     46     -20.4457      1.00000
     47     -20.4340      1.00000
     48     -20.4033      1.00000
     49     -20.2316      1.00000
     50     -18.9263      1.00000
     51     -18.8516      1.00000
     52     -18.8456      1.00000
     53     -18.8231      1.00000
     54     -18.8133      1.00000
     55     -18.6535      1.00000
     56     -18.6152      1.00000
     57     -18.5482      1.00000
     58     -18.5416      1.00000
     59     -18.5394      1.00000
     60     -18.4501      1.00000
     61     -18.3354      1.00000
     62     -17.9522      1.00000
     63     -17.8602      1.00000
     64     -17.8564      1.00000
     65     -17.8296      1.00000
     66     -17.8145      1.00000
     67     -17.6528      1.00000
     68     -17.6223      1.00000
     69     -17.5707      1.00000
     70     -17.5565      1.00000
     71     -17.5497      1.00000
     72     -17.4793      1.00000
     73     -17.4149      1.00000
     74     -17.4058      1.00000
     75     -17.3707      1.00000
     76     -17.3476      1.00000
     77     -17.3341      1.00000
     78     -15.7242      1.00000
     79     -15.7206      1.00000
     80     -15.7047      1.00000
     81     -15.6747      1.00000
     82     -15.6540      1.00000
     83     -15.6177      1.00000
     84     -15.6147      1.00000
     85     -15.6118      1.00000
     86     -15.5835      1.00000
     87     -15.5654      1.00000
     88     -15.4773      1.00000
     89     -15.4659      1.00000
     90     -15.4221      1.00000
     91     -15.4102      1.00000
     92     -15.3897      1.00000
     93     -15.3850      1.00000
     94     -15.3007      1.00000
     95     -15.1789      1.00000
     96     -14.2262      1.00000
     97     -14.2131      1.00000
     98     -14.1772      1.00000
     99     -14.1394      1.00000
    100     -14.0873      1.00000
    101     -14.0795      1.00000
    102     -14.0661      1.00000
    103     -14.0564      1.00000
    104     -14.0466      1.00000
    105     -13.9808      1.00000
    106     -13.9166      1.00000
    107     -13.9080      1.00000
    108     -13.8604      1.00000
    109     -13.8018      1.00000
    110     -13.7932      1.00000
    111     -13.7584      1.00000
    112     -13.7422      1.00000
    113     -13.5470      1.00000
    114     -13.2330      1.00000
    115     -13.2200      1.00000
    116     -13.1791      1.00000
    117     -13.1404      1.00000
    118     -13.0974      1.00000
    119     -13.0770      1.00000
    120     -13.0338      1.00000
    121     -13.0223      1.00000
    122     -12.9939      1.00000
    123     -12.9645      1.00000
    124     -12.9187      1.00000
    125     -12.7914      1.00000
    126     -12.6261      1.00000
    127     -12.2916      1.00000
    128     -12.2869      1.00000
    129     -12.2496      1.00000
    130     -12.2171      1.00000
    131     -12.0937      1.00000
    132     -11.7429      1.00000
    133     -11.2977      1.00000
    134     -11.2772      1.00000
    135     -11.2452      1.00000
    136     -11.2038      1.00000
    137     -11.1534      1.00000
    138     -11.1193      1.00000
    139     -11.0337      1.00000
    140     -11.0135      1.00000
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    144     -10.9727      1.00000
    145     -10.9341      1.00000
    146     -10.9048      1.00000
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    148     -10.8533      1.00000
    149     -10.7967      1.00000
    150     -10.7958      1.00000
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    152     -10.7483      1.00000
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    154     -10.7119      1.00000
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    159     -10.5523      1.00000
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    167     -10.2536      1.00000
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    171     -10.1569      1.00000
    172     -10.1557      1.00000
    173     -10.0962      1.00000
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    176     -10.0435      1.00000
    177     -10.0375      1.00000
    178     -10.0331      1.00000
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    180     -10.0100      1.00000
    181      -9.9947      1.00000
    182      -9.9645      1.00000
    183      -9.9221      1.00000
    184      -9.9177      1.00000
    185      -9.8461      1.00000
    186      -9.8198      1.00000
    187      -9.8028      1.00000
    188      -9.7865      1.00000
    189      -9.7407      1.00000
    190      -9.6979      1.00000
    191      -9.6667      1.00000
    192      -9.6429      1.00000
    193      -9.6078      1.00000
    194      -9.5621      1.00000
    195      -9.5556      1.00000
    196      -9.5373      1.00000
    197      -9.4824      1.00000
    198      -9.4736      1.00000
    199      -9.4605      1.00000
    200      -9.4562      1.00000
    201      -9.4265      1.00000
    202      -9.4187      1.00000
    203      -9.4119      1.00000
    204      -9.3850      1.00000
    205      -9.3795      1.00000
    206      -9.3692      1.00000
    207      -9.3557      1.00000
    208      -9.3382      1.00000
    209      -9.3228      1.00000
    210      -9.3200      1.00000
    211      -9.3086      1.00000
    212      -9.2998      1.00000
    213      -9.2755      1.00000
    214      -9.2742      1.00000
    215      -9.2570      1.00000
    216      -9.2470      1.00000
    217      -9.2360      1.00000
    218      -9.2245      1.00000
    219      -9.2053      1.00000
    220      -9.1993      1.00000
    221      -9.1971      1.00000
    222      -9.1955      1.00000
    223      -9.1948      1.00000
    224      -9.1885      1.00000
    225      -9.1674      1.00000
    226      -9.1517      1.00000
    227      -9.1413      1.00000
    228      -9.1210      1.00000
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    238      -8.6994      1.00000
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    240      -8.5205      1.00000
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    404       1.1979      0.00000
    405       1.2339      0.00000
    406       1.2381      0.00000
    407       1.2637      0.00000
    408       1.2737      0.00000
    409       1.2902      0.00000
    410       1.3097      0.00000
    411       1.3126      0.00000
    412       1.3247      0.00000
    413       1.3419      0.00000
    414       1.3780      0.00000
    415       1.4602      0.00000
    416       1.5168      0.00000
    417       1.5555      0.00000
    418       1.6009      0.00000
    419       1.6423      0.00000
    420       1.6645      0.00000
    421       1.7033      0.00000
    422       1.7280      0.00000
    423       1.7618      0.00000
    424       1.7867      0.00000
    425       1.8040      0.00000
    426       1.8285      0.00000
    427       1.8765      0.00000
    428       1.9301      0.00000
    429       1.9427      0.00000
    430       1.9607      0.00000
    431       1.9936      0.00000
    432       2.0145      0.00000
    433       2.0715      0.00000
    434       2.1010      0.00000
    435       2.1131      0.00000
    436       2.1733      0.00000
    437       2.1951      0.00000
    438       2.2599      0.00000
    439       2.2683      0.00000
    440       2.3553      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
-14.307   0.002   0.000   0.001  -0.001 -14.419   0.002   0.000
  0.002 -14.317   0.009  -0.001  -0.002   0.002 -14.429   0.009
  0.000   0.009 -14.316   0.001   0.003   0.000   0.009 -14.428
  0.001  -0.001   0.001 -14.327   0.002   0.001  -0.001   0.001
 -0.001  -0.002   0.003   0.002 -14.322  -0.001  -0.001   0.003
-14.419   0.002   0.000   0.001  -0.001 -14.471   0.002   0.000
  0.002 -14.429   0.009  -0.001  -0.001   0.002 -14.481   0.008
  0.000   0.009 -14.428   0.001   0.003   0.000   0.008 -14.479
  0.001  -0.001   0.001 -14.439   0.002   0.001  -0.001   0.001
 -0.001  -0.001   0.003   0.002 -14.434  -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   0.001   0.001
 -0.000  -0.002  -0.004   0.001  -0.000  -0.000  -0.002  -0.003
 -0.004  -0.000  -0.001   0.001   0.002  -0.004  -0.000  -0.001
  0.002   0.001   0.001  -0.000  -0.000   0.001   0.001   0.001
 -0.000  -0.003  -0.004   0.002  -0.000  -0.000  -0.002  -0.003
 -0.005  -0.000  -0.001   0.001   0.002  -0.004  -0.000  -0.001
 pseudopotential strength for first ion, spin component:           2
-14.307   0.002   0.000   0.001  -0.001 -14.419   0.002   0.000
  0.002 -14.317   0.009  -0.001  -0.002   0.002 -14.430   0.008
  0.000   0.009 -14.316   0.001   0.003   0.000   0.008 -14.428
  0.001  -0.001   0.001 -14.328   0.002   0.001  -0.001   0.001
 -0.001  -0.002   0.003   0.002 -14.323  -0.001  -0.001   0.003
-14.419   0.002   0.000   0.001  -0.001 -14.472   0.002   0.000
  0.002 -14.430   0.008  -0.001  -0.001   0.002 -14.481   0.008
  0.000   0.008 -14.428   0.001   0.003   0.000   0.008 -14.479
  0.001  -0.001   0.001 -14.439   0.002   0.001  -0.001   0.001
 -0.001  -0.001   0.003   0.002 -14.434  -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   0.001   0.001
 -0.000  -0.002  -0.004   0.001  -0.000  -0.000  -0.002  -0.003
 -0.004  -0.000  -0.001   0.001   0.002  -0.004  -0.000  -0.001
  0.002   0.001   0.001  -0.000  -0.000   0.001   0.001   0.001
 -0.000  -0.003  -0.004   0.002  -0.000  -0.000  -0.002  -0.003
 -0.005  -0.000  -0.001   0.001   0.002  -0.004  -0.000  -0.001
 total augmentation occupancy for first ion, spin component:           1
  5.271  -0.003  -0.014  -1.008  -0.106  -3.215   0.003   0.008   0.970   0.101   0.039  -0.008  -0.034  -0.015  -0.873   0.006
 -0.003   3.497   0.877  -0.055  -0.698   0.003  -1.530  -0.833   0.055   0.726  -0.291   0.048   0.585  -0.160  -0.018  -0.102
 -0.014   0.877   5.265  -0.036   0.022   0.008  -0.832  -3.211   0.035  -0.060   0.192  -0.032  -0.012  -0.938   0.000  -0.004
 -1.008  -0.055  -0.036   2.992   0.080   0.970   0.055   0.035  -0.994  -0.078  -0.023   0.005  -0.016   0.020   0.403   0.003
 -0.106  -0.698   0.022   0.080   3.470   0.101   0.726  -0.060  -0.078  -1.535   0.423  -0.071  -0.735  -0.090   0.063   0.124
 -3.215   0.003   0.008   0.970   0.101   3.157  -0.003  -0.003  -0.932  -0.096  -0.040   0.010   0.032   0.015   0.834  -0.007
  0.003  -1.530  -0.832   0.055   0.726  -0.003   1.560   0.790  -0.054  -0.752   0.295  -0.061  -0.566   0.149   0.018   0.114
  0.008  -0.833  -3.211   0.035  -0.060  -0.003   0.790   3.153  -0.035   0.098  -0.194   0.040   0.016   0.899   0.001   0.001
  0.970   0.055   0.035  -0.994  -0.078  -0.932  -0.054  -0.035   0.992   0.076   0.022  -0.006   0.016  -0.020  -0.387  -0.003
  0.101   0.726  -0.060  -0.078  -1.535  -0.096  -0.752   0.098   0.076   1.594  -0.429   0.089   0.714   0.089  -0.061  -0.141
  0.039  -0.291   0.192  -0.023   0.423  -0.040   0.295  -0.194   0.022  -0.429   2.815  -0.786   0.052   0.016  -0.014  -0.026
 -0.008   0.048  -0.032   0.005  -0.071   0.010  -0.061   0.040  -0.006   0.089  -0.786   0.242  -0.042  -0.014   0.005   0.011
 -0.034   0.585  -0.012  -0.016  -0.735   0.032  -0.566   0.016   0.016   0.714   0.052  -0.042   0.499   0.035  -0.006  -0.103
 -0.015  -0.160  -0.938   0.020  -0.090   0.015   0.149   0.899  -0.020   0.089   0.016  -0.014   0.035   0.408   0.004  -0.007
 -0.873  -0.018   0.000   0.403   0.063   0.834   0.018   0.001  -0.387  -0.061  -0.014   0.005  -0.006   0.004   0.397   0.001
  0.006  -0.102  -0.004   0.003   0.124  -0.007   0.114   0.001  -0.003  -0.141  -0.026   0.011  -0.103  -0.007   0.001   0.025
  0.003   0.037   0.175  -0.003   0.015  -0.003  -0.036  -0.190   0.004  -0.017  -0.008   0.004  -0.007  -0.085  -0.001   0.002
  0.168   0.003   0.000  -0.072  -0.010  -0.180  -0.003  -0.000   0.080   0.012   0.004  -0.001   0.001  -0.001  -0.083  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.001   0.001   0.000   0.002  -0.001   0.001  -0.000  -0.000  -0.002   0.001   0.000  -0.000   0.000  -0.000   0.001  -0.000
  0.001   0.000  -0.001  -0.001   0.001  -0.000  -0.000   0.000   0.001  -0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.001   0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.002  -0.001  -0.001  -0.003   0.002  -0.002   0.001   0.001   0.002  -0.002  -0.001  -0.000  -0.000   0.000  -0.001   0.000
 -0.001   0.001  -0.000   0.002  -0.000   0.001  -0.001   0.000  -0.002   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.001  -0.000  -0.000  -0.002   0.001  -0.001   0.000   0.000   0.002  -0.001  -0.000   0.000  -0.000   0.000  -0.001   0.000
 -0.000  -0.000   0.000   0.001  -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  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.002   0.001   0.001   0.002  -0.002   0.002  -0.000  -0.001  -0.002   0.002   0.000  -0.000   0.000  -0.000   0.001  -0.000
  0.001  -0.001   0.000  -0.002   0.000  -0.001   0.001  -0.000   0.002  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.001  -0.000  -0.000  -0.001   0.000  -0.001   0.000   0.000   0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.478   0.520   9.853  10.851
  2        0.479   0.521   9.854  10.853
  3        0.479   0.521   9.854  10.854
  4        0.479   0.521   9.854  10.854
  5        0.376   0.375   9.867  10.618
  6        0.367   0.353   9.860  10.580
  7        0.384   0.442   9.094   9.921
  8        0.368   0.367   9.292  10.026
  9        0.374   0.378   9.289  10.041
 10        0.374   0.379   9.291  10.044
 11        0.628   0.048   0.000   0.676
 12        0.628   0.048   0.000   0.676
 13        0.625   0.048   0.000   0.673
 14        0.635   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        0.629   0.048   0.000   0.676
 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        0.634   0.047   0.000   0.681
 24        0.634   0.047   0.000   0.681
 25        0.632   0.047   0.000   0.679
 26        0.634   0.047   0.000   0.681
 27        0.632   0.047   0.000   0.679
 28        0.634   0.047   0.000   0.681
 29        0.628   0.048   0.000   0.676
 30        0.628   0.048   0.000   0.675
 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        0.628   0.120   0.000   0.748
 36        0.867   1.799   0.000   2.665
 37        0.867   1.799   0.000   2.666
 38        0.868   1.800   0.000   2.668
 39        0.867   1.804   0.000   2.671
 40        0.868   1.806   0.000   2.674
 41        0.868   1.807   0.000   2.675
 42        0.868   1.801   0.000   2.669
 43        0.867   1.798   0.000   2.664
 44        0.868   1.799   0.000   2.667
 45        0.868   1.800   0.000   2.668
 46        0.868   1.807   0.000   2.675
 47        0.868   1.807   0.000   2.675
 48        0.868   1.808   0.000   2.676
 49        0.868   1.805   0.000   2.673
 50        0.867   1.801   0.000   2.668
 51        0.867   1.804   0.000   2.671
 52        0.866   1.800   0.000   2.666
 53        0.867   1.803   0.000   2.670
 54        0.867   1.799   0.000   2.666
 55        0.867   1.800   0.000   2.667
 56        0.868   1.799   0.000   2.667
 57        0.868   1.800   0.000   2.668
 58        0.868   1.800   0.000   2.668
 59        0.867   1.798   0.000   2.665
 60        0.862   1.795   0.000   2.657
 61        0.862   1.796   0.000   2.658
 62        0.863   1.793   0.000   2.656
 63        0.861   1.800   0.000   2.661
 64        0.862   1.801   0.000   2.663
 65        0.862   1.801   0.000   2.663
 66        0.862   1.799   0.000   2.661
 67        0.861   1.795   0.000   2.656
 68        0.862   1.797   0.000   2.659
 69        0.862   1.797   0.000   2.659
 70        0.862   1.801   0.000   2.663
 71        0.862   1.801   0.000   2.663
 72        0.862   1.801   0.000   2.663
 73        0.862   1.799   0.000   2.661
 74        0.862   1.798   0.000   2.659
 75        0.862   1.799   0.000   2.661
 76        0.861   1.796   0.000   2.657
 77        0.861   1.798   0.000   2.659
 78        0.862   1.795   0.000   2.657
 79        0.862   1.796   0.000   2.658
 80        0.862   1.797   0.000   2.659
 81        0.862   1.797   0.000   2.660
 82        0.862   1.797   0.000   2.659
 83        0.862   1.795   0.000   2.657
 84        0.851   1.736   0.000   2.587
 85        0.851   1.736   0.000   2.587
 86        0.850   1.735   0.000   2.585
 87        0.852   1.738   0.000   2.590
 88        0.851   1.739   0.000   2.590
 89        0.851   1.739   0.000   2.590
 90        0.852   1.735   0.000   2.587
 91        0.851   1.734   0.000   2.585
 92        0.851   1.735   0.000   2.586
 93        0.851   1.735   0.000   2.586
 94        0.851   1.739   0.000   2.591
 95        0.851   1.739   0.000   2.590
 96        0.851   1.740   0.000   2.591
 97        0.851   1.739   0.000   2.590
 98        0.851   1.736   0.000   2.587
 99        0.851   1.738   0.000   2.589
100        0.851   1.737   0.000   2.588
101        0.851   1.739   0.000   2.590
102        0.851   1.736   0.000   2.587
103        0.851   1.736   0.000   2.587
104        0.851   1.735   0.000   2.586
105        0.851   1.735   0.000   2.586
106        0.851   1.736   0.000   2.587
107        0.851   1.735   0.000   2.586
108        1.242   2.626   0.000   3.868
109        1.242   2.626   0.000   3.867
110        1.255   2.598   0.000   3.853
111        1.243   2.615   0.000   3.858
112        1.244   2.619   0.000   3.863
113        1.244   2.619   0.000   3.863
114        1.241   2.627   0.000   3.868
115        1.241   2.626   0.000   3.866
116        1.244   2.624   0.000   3.868
117        1.243   2.625   0.000   3.868
118        1.244   2.620   0.000   3.863
119        1.244   2.619   0.000   3.863
120        1.244   2.618   0.000   3.862
121        1.243   2.617   0.000   3.860
122        1.243   2.617   0.000   3.860
123        1.244   2.614   0.000   3.858
124        1.242   2.615   0.000   3.857
125        1.242   2.612   0.000   3.855
126        1.242   2.625   0.000   3.867
127        1.242   2.625   0.000   3.867
128        1.243   2.626   0.000   3.868
129        1.243   2.625   0.000   3.868
130        1.243   2.624   0.000   3.867
131        1.241   2.625   0.000   3.867
132        1.260   2.539   0.000   3.799
133        1.258   2.542   0.000   3.800
134        1.255   2.555   0.000   3.810
135        1.257   2.543   0.000   3.800
136        1.259   2.546   0.000   3.805
137        1.259   2.546   0.000   3.805
138        1.259   2.542   0.000   3.800
139        1.257   2.543   0.000   3.800
140        1.258   2.546   0.000   3.804
141        1.258   2.534   0.000   3.791
142        1.258   2.550   0.000   3.808
143        1.258   2.541   0.000   3.799
144        1.594   3.533   0.000   5.126
145        1.594   3.533   0.000   5.126
146        1.593   3.533   0.000   5.127
147        1.594   3.533   0.000   5.126
148        1.560   3.586   0.000   5.146
149        1.560   3.586   0.000   5.146
150        1.560   3.583   0.000   5.143
151        1.560   3.587   0.000   5.147
152        1.560   3.585   0.000   5.145
153        1.560   3.585   0.000   5.145
154        1.560   3.586   0.000   5.146
155        1.560   3.587   0.000   5.146
156        1.560   3.586   0.000   5.146
157        1.560   3.587   0.000   5.147
158        1.560   3.585   0.000   5.144
159        1.560   3.586   0.000   5.146
160        1.565   3.470   0.000   5.035
------------------------------------------------
tot      153.436 287.747  96.108 537.290
 


 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        0.003  -0.002  -0.493  -0.492
  8        0.000  -0.000  -0.025  -0.026
  9       -0.000  -0.001  -0.033  -0.034
 10        0.000  -0.000  -0.024  -0.024
 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        0.004  -0.003   0.000   0.000
 36       -0.000  -0.000   0.000  -0.000
 37       -0.000  -0.000   0.000  -0.000
 38        0.000   0.000   0.000   0.000
 39       -0.000  -0.000   0.000  -0.000
 40       -0.000  -0.000   0.000  -0.000
 41       -0.000  -0.000   0.000  -0.000
 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   0.000   0.000   0.000
 46        0.000  -0.000   0.000  -0.000
 47       -0.000  -0.000   0.000  -0.000
 48       -0.001  -0.001   0.000  -0.002
 49        0.000   0.000   0.000   0.000
 50       -0.001  -0.002   0.000  -0.003
 51       -0.000  -0.000   0.000  -0.000
 52       -0.001  -0.002   0.000  -0.003
 53        0.000   0.000   0.000   0.000
 54        0.000   0.000   0.000   0.000
 55       -0.000  -0.000   0.000  -0.000
 56        0.000   0.000   0.000   0.000
 57        0.000   0.000   0.000   0.000
 58       -0.001  -0.002   0.000  -0.003
 59       -0.000  -0.000   0.000  -0.000
 60       -0.000  -0.000   0.000  -0.000
 61        0.000   0.000   0.000   0.000
 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  -0.000   0.000  -0.000
 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  -0.001   0.000  -0.001
 74        0.000  -0.000   0.000  -0.000
 75       -0.000  -0.000   0.000  -0.000
 76        0.000  -0.001   0.000  -0.001
 77       -0.000  -0.001   0.000  -0.001
 78       -0.000  -0.000   0.000  -0.000
 79       -0.000  -0.000   0.000  -0.000
 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  -0.001   0.000  -0.001
109       -0.000  -0.000   0.000  -0.000
110        0.000  -0.000   0.000  -0.000
111       -0.000  -0.001   0.000  -0.001
112       -0.001  -0.002   0.000  -0.003
113       -0.000  -0.001   0.000  -0.002
114       -0.000  -0.001   0.000  -0.001
115       -0.000  -0.000   0.000  -0.000
116        0.000   0.000   0.000   0.000
117        0.000  -0.000   0.000  -0.000
118        0.000  -0.000   0.000  -0.000
119       -0.000  -0.001   0.000  -0.001
120       -0.000  -0.006   0.000  -0.006
121       -0.000  -0.002   0.000  -0.002
122       -0.010  -0.036   0.000  -0.046
123       -0.000  -0.001   0.000  -0.002
124       -0.010  -0.040   0.000  -0.050
125       -0.000  -0.002   0.000  -0.002
126       -0.000  -0.001   0.000  -0.001
127       -0.000  -0.000   0.000  -0.000
128        0.000  -0.000   0.000  -0.000
129        0.000  -0.000   0.000  -0.000
130       -0.000  -0.001   0.000  -0.002
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   0.000   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       -0.000  -0.000   0.000  -0.000
139       -0.000   0.000   0.000   0.000
140       -0.000   0.002   0.000   0.002
141        0.000   0.001   0.000   0.001
142       -0.001   0.002   0.000   0.001
143       -0.000   0.000   0.000   0.000
144       -0.000  -0.000   0.000  -0.000
145       -0.000  -0.000   0.000  -0.000
146        0.000   0.000   0.000   0.000
147        0.000  -0.000   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       -0.004  -0.216   0.000  -0.220
------------------------------------------------
tot       -0.025  -0.331  -0.575  -0.931
 
    FORLOC:  cpu time    0.3198: real time    0.3201
    FORNL :  cpu time    9.5357: real time    9.5411
    STRESS:  cpu time   13.4114: real time   13.4156
    FORCOR:  cpu time    1.4664: real time    1.4700
    OFIELD:  cpu time    0.0029: real time    0.0030

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

         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)   -9.93771

 E6    (eV) :    -6.7681
 E8    (eV) :    -3.1696
 % E8        : 31.89
    FORVDW:  cpu time    0.8614: real time    1.1127

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   349.70153   349.70153   349.70153
  Ewald   22083.96619 24938.23796 25520.48976   786.51008   868.87821  -547.06466
  Hartree 35011.06458 37461.39236 38007.48103   709.64862   773.57660  -445.52613
  E(xc)   -3118.46191 -3116.98126 -3116.66236     0.45103     0.39158    -0.38268
  Local  -65175.73073-70458.79076-71585.04182 -1494.63285 -1641.36825   982.76575
  n-local -1045.82726 -1045.26717 -1048.69392    -0.03665     0.37142     0.23784
  augment   631.62944   630.22595   636.26474    -0.66369    -0.51509    -0.20481
  Kinetic 11262.80418 11242.41892 11238.04277    -0.72365    -0.88465     9.49158
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -4.35311    -4.46272    -4.47758    -0.00994    -0.03104     0.00629
  -------------------------------------------------------------------------------------
  Total      -5.20709    -3.52518    -2.89586     0.54294     0.41879    -0.67681
  in kB      -1.07536    -0.72802    -0.59805     0.11213     0.08649    -0.13977
  external pressure =       -0.80 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
 -----------------------------------------------------------------------------------------------
   0.307E+01 0.896E+03 0.325E+03   -.337E+01 -.897E+03 -.325E+03   0.311E+00 0.141E+01 0.560E+00
   -.265E+01 -.877E+03 -.322E+03   0.273E+01 0.878E+03 0.323E+03   -.753E-01 -.130E+01 -.694E+00
   0.270E+01 -.114E+02 -.955E+03   -.247E+01 0.117E+02 0.957E+03   -.240E+00 -.362E+00 -.139E+01
   -.168E+01 0.122E+02 0.934E+03   0.167E+01 -.125E+02 -.936E+03   0.132E-01 0.273E+00 0.151E+01
   0.326E+02 -.197E+02 0.206E+01   -.310E+02 0.202E+02 -.170E+01   -.160E+01 -.444E+00 -.361E+00
   0.536E+01 0.457E+02 -.328E+02   -.541E+01 -.451E+02 0.323E+02   0.563E-01 -.582E+00 0.580E+00
   -.645E+03 -.385E+03 0.339E+03   0.647E+03 0.386E+03 -.340E+03   -.167E+01 -.120E+01 0.117E+01
   0.885E+03 0.525E+03 -.371E+03   -.882E+03 -.524E+03 0.370E+03   -.222E+01 -.114E+01 0.919E+00
   0.902E+03 -.531E+03 0.369E+03   -.900E+03 0.529E+03 -.368E+03   -.239E+01 0.148E+01 -.891E+00
   -.881E+03 0.521E+03 -.369E+03   0.879E+03 -.520E+03 0.368E+03   0.248E+01 -.125E+01 0.864E+00
   -.202E+02 0.104E+03 0.241E+02   0.231E+02 -.109E+03 -.242E+02   -.285E+01 0.517E+01 0.578E-01
   0.197E+02 -.103E+03 -.244E+02   -.226E+02 0.108E+03 0.245E+02   0.286E+01 -.517E+01 -.671E-01
   -.787E+02 -.467E+02 0.547E+02   0.816E+02 0.483E+02 -.596E+02   -.288E+01 -.166E+01 0.491E+01
   0.749E+02 0.437E+02 -.722E+02   -.779E+02 -.455E+02 0.768E+02   0.303E+01 0.175E+01 -.465E+01
   0.750E+02 -.821E+02 0.176E+02   -.780E+02 0.871E+02 -.176E+02   0.298E+01 -.500E+01 0.684E-01
   -.752E+02 0.815E+02 -.172E+02   0.782E+02 -.865E+02 0.173E+02   -.298E+01 0.500E+01 -.590E-01
   0.199E+02 0.112E+02 -.107E+03   -.227E+02 -.129E+02 0.112E+03   0.285E+01 0.168E+01 -.488E+01
   -.221E+02 -.121E+02 0.103E+03   0.249E+02 0.138E+02 -.108E+03   -.290E+01 -.168E+01 0.487E+01
   0.251E+00 -.249E+02 -.105E+03   -.243E+00 0.283E+02 0.110E+03   -.780E-02 -.337E+01 -.486E+01
   -.471E+00 0.245E+02 0.105E+03   0.472E+00 -.278E+02 -.110E+03   -.235E-02 0.337E+01 0.486E+01
   0.750E+02 -.439E+02 0.716E+02   -.779E+02 0.456E+02 -.763E+02   0.298E+01 -.173E+01 0.470E+01
   -.752E+02 0.434E+02 -.712E+02   0.782E+02 -.451E+02 0.759E+02   -.298E+01 0.172E+01 -.470E+01
   0.109E+03 -.275E+02 0.176E+02   -.114E+03 0.276E+02 -.176E+02   0.582E+01 -.128E+00 -.942E-02
   -.107E+03 0.233E+02 -.166E+02   0.112E+03 -.234E+02 0.166E+02   -.582E+01 0.816E-01 -.588E-01
   -.790E+02 -.707E+02 0.252E+02   0.820E+02 0.757E+02 -.253E+02   -.301E+01 -.502E+01 0.281E-01
   0.749E+02 0.826E+02 -.172E+02   -.779E+02 -.876E+02 0.173E+02   0.302E+01 0.498E+01 -.924E-01
   -.100E+03 -.351E+02 0.247E+02   0.106E+03 0.352E+02 -.247E+02   -.585E+01 -.183E+00 0.514E-01
   0.108E+03 0.253E+02 -.179E+02   -.113E+03 -.255E+02 0.180E+02   0.582E+01 0.194E+00 -.131E+00
   -.203E+02 0.115E+02 -.106E+03   0.231E+02 -.131E+02 0.110E+03   -.286E+01 0.166E+01 -.490E+01
   0.196E+02 -.112E+02 0.105E+03   -.225E+02 0.128E+02 -.110E+03   0.286E+01 -.166E+01 0.490E+01
   0.230E+00 0.909E+02 0.587E+02   -.220E+00 -.944E+02 -.635E+02   -.932E-02 0.346E+01 0.479E+01
   -.489E+00 -.907E+02 -.580E+02   0.491E+00 0.941E+02 0.628E+02   -.278E-02 -.346E+01 -.480E+01
   0.189E+02 0.105E+03 0.236E+02   -.218E+02 -.110E+03 -.236E+02   0.286E+01 0.517E+01 -.547E-01
   -.219E+02 -.102E+03 -.231E+02   0.248E+02 0.107E+03 0.232E+02   -.290E+01 -.515E+01 -.356E-01
   -.102E+03 -.559E+02 0.105E+03   0.106E+03 0.574E+02 -.113E+03   -.331E+01 -.154E+01 0.728E+01
   0.137E+03 0.192E+03 0.152E+03   -.140E+03 -.193E+03 -.154E+03   0.300E+01 0.989E+00 0.221E+01
   -.136E+03 -.188E+03 -.151E+03   0.139E+03 0.189E+03 0.154E+03   -.302E+01 -.999E+00 -.220E+01
   -.233E+03 -.140E+03 -.628E+02   0.235E+03 0.141E+03 0.651E+02   -.217E+01 -.127E+01 -.228E+01
   0.245E+03 0.144E+03 0.301E+02   -.247E+03 -.145E+03 -.328E+02   0.222E+01 0.132E+01 0.279E+01
   0.249E+03 -.149E+02 0.149E+03   -.251E+03 0.127E+02 -.151E+03   0.218E+01 0.217E+01 0.213E+01
   -.247E+03 0.146E+02 -.147E+03   0.249E+03 -.124E+02 0.149E+03   -.219E+01 -.218E+01 -.212E+01
   -.131E+03 -.797E+02 -.240E+03   0.134E+03 0.816E+02 0.241E+03   -.321E+01 -.188E+01 -.145E+01
   0.132E+03 0.799E+02 0.224E+03   -.135E+03 -.817E+02 -.225E+03   0.309E+01 0.181E+01 0.176E+01
   0.362E+01 0.148E+03 -.237E+03   -.361E+01 -.152E+03 0.239E+03   -.119E-02 0.359E+01 -.177E+01
   -.174E+01 -.146E+03 0.234E+03   0.177E+01 0.150E+03 -.236E+03   -.241E-01 -.362E+01 0.178E+01
   0.249E+03 -.145E+03 -.356E+02   -.251E+03 0.146E+03 0.384E+02   0.218E+01 -.128E+01 -.278E+01
   -.247E+03 0.143E+03 0.353E+02   0.249E+03 -.145E+03 -.380E+02   -.220E+01 0.128E+01 0.277E+01
   0.137E+03 -.215E+03 0.151E+03   -.136E+03 0.218E+03 -.153E+03   -.769E+00 -.296E+01 0.206E+01
   -.122E+03 0.205E+03 -.145E+03   0.121E+03 -.208E+03 0.147E+03   0.791E+00 0.289E+01 -.205E+01
   -.235E+03 0.140E+02 0.158E+03   0.237E+03 -.162E+02 -.160E+03   -.232E+01 0.215E+01 0.215E+01
   0.245E+03 0.197E+02 -.146E+03   -.247E+03 -.176E+02 0.148E+03   0.216E+01 -.216E+01 -.211E+01
   -.954E+02 -.217E+03 0.157E+03   0.947E+02 0.220E+03 -.159E+03   0.672E+00 -.296E+01 0.211E+01
   0.128E+03 0.206E+03 -.146E+03   -.127E+03 -.209E+03 0.148E+03   -.787E+00 0.283E+01 -.200E+01
   0.137E+03 -.792E+02 -.231E+03   -.140E+03 0.809E+02 0.233E+03   0.298E+01 -.175E+01 -.168E+01
   -.136E+03 0.799E+02 0.228E+03   0.139E+03 -.816E+02 -.230E+03   -.302E+01 0.174E+01 0.168E+01
   0.319E+01 0.273E+03 -.601E+02   -.319E+01 -.276E+03 0.630E+02   0.203E-02 0.287E+01 -.284E+01
   -.171E+01 -.270E+03 0.599E+02   0.173E+01 0.273E+03 -.627E+02   -.247E-01 -.288E+01 0.283E+01
   -.132E+03 0.202E+03 0.152E+03   0.135E+03 -.203E+03 -.154E+03   -.308E+01 0.104E+01 0.220E+01
   0.132E+03 -.184E+03 -.150E+03   -.135E+03 0.185E+03 0.152E+03   0.302E+01 -.994E+00 -.223E+01
   -.152E+02 0.253E+03 0.798E+02   0.169E+02 -.256E+03 -.798E+02   -.174E+01 0.305E+01 -.131E-01
   0.148E+02 -.251E+03 -.800E+02   -.165E+02 0.254E+03 0.800E+02   0.176E+01 -.308E+01 -.657E-02
   -.209E+03 -.124E+03 0.103E+03   0.210E+03 0.125E+03 -.106E+03   -.170E+01 -.988E+00 0.322E+01
   0.206E+03 0.121E+03 -.147E+03   -.208E+03 -.122E+03 0.150E+03   0.134E+01 0.775E+00 -.225E+01
   0.209E+03 -.176E+03 0.676E+02   -.210E+03 0.178E+03 -.675E+02   0.129E+01 -.245E+01 -.727E-01
   -.209E+03 0.174E+03 -.659E+02   0.210E+03 -.177E+03 0.658E+02   -.130E+01 0.245E+01 0.783E-01
   0.164E+02 0.767E+01 -.274E+03   -.182E+02 -.868E+01 0.276E+03   0.172E+01 0.101E+01 -.280E+01
   -.209E+02 -.994E+01 0.256E+03   0.227E+02 0.109E+02 -.259E+03   -.170E+01 -.986E+00 0.292E+01
   0.177E+01 -.245E+02 -.266E+03   -.178E+01 0.266E+02 0.269E+03   0.480E-02 -.206E+01 -.302E+01
   -.162E+01 0.243E+02 0.265E+03   0.162E+01 -.263E+02 -.268E+03   0.354E-02 0.206E+01 0.304E+01
   0.209E+03 -.122E+03 0.143E+03   -.210E+03 0.123E+03 -.146E+03   0.129E+01 -.745E+00 0.233E+01
   -.209E+03 0.120E+03 -.143E+03   0.210E+03 -.121E+03 0.145E+03   -.129E+01 0.743E+00 -.233E+01
   0.258E+03 -.103E+03 0.695E+02   -.260E+03 0.103E+03 -.694E+02   0.272E+01 0.128E+00 -.137E+00
   -.246E+03 0.888E+02 -.631E+02   0.249E+03 -.886E+02 0.630E+02   -.273E+01 -.178E+00 0.134E+00
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 -----------------------------------------------------------------------------------------------
   0.102E+02 0.677E+01 0.199E+02   0.455E-12 0.108E-11 0.711E-13   -.101E+02 -.673E+01 -.199E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     22.19175      9.43967      3.36896         0.001046      0.011249      0.001901
     -0.01806      3.43105     14.80413        -0.000788     -0.003604     -0.001216
     22.20150     12.82287      8.15285        -0.002817      0.000210     -0.004097
     -0.02143      0.03110      9.99875         0.001280      0.001829      0.002105
     22.21288     12.84873      4.57024         0.007542      0.000301      0.001722
     -0.03187      0.00907     13.61367         0.000277      0.005240     -0.003021
     25.15322     14.51751      3.20090        -0.008598      0.000016     -0.019867
     -2.65196     -1.50232     14.68815        -0.003827     -0.000916     -0.001190
     19.57466     14.33375      3.49329         0.006383     -0.000855      0.002042
      2.60900     -1.50412     14.69219        -0.001419      0.001860     -0.000443
     19.53596      8.34052      1.34602        -0.000965      0.005522      0.001264
      2.62507      4.50035     16.81013         0.002420     -0.004568      0.000415
     27.29624     15.79852      5.60652        -0.005612     -0.007302      0.006238
     -5.17130     -2.97045     12.44463         0.003584      0.001657     -0.004636
     17.04082     12.75171      1.35928         0.002523     -0.002480     -0.000028
      5.12540      0.09156     16.78503        -0.002829      0.004150      0.000883
     24.80651     14.34715      9.78581         0.004471      0.003784      0.001500
     -2.63681     -1.50585      8.30906        -0.002298     -0.000364      0.002985
     22.17697      9.79891      9.80545        -0.000654     -0.001231     -0.006479
     -0.00299      3.04126      8.36765        -0.001310      0.003087      0.005086
     17.03953     15.80948      5.69033         0.001753     -0.001521      0.003977
      5.12446     -2.94584     12.49205        -0.003018      0.001232     -0.003530
     19.70441     17.31304      1.40095         0.007322     -0.003376     -0.001378
      2.53335     -4.52332     16.82975        -0.005036      0.001405     -0.000395
     27.30719     12.81597      1.36025        -0.007852     -0.000899      0.000270
     -5.16985      0.12212     16.82103         0.001038      0.005380      0.003026
     24.76708     17.32992      1.34971        -0.004178     -0.008203     -0.000975
     -2.52741     -4.56784     16.85946         0.004838     -0.002427      0.002925
     19.53579     14.35819      9.85607        -0.001604     -0.000201     -0.005663
      2.62490     -1.50242      8.32528         0.002526     -0.001992      0.004329
     22.17847      6.86749      5.66233         0.000952      0.004439      0.003595
     -0.00292      5.97253     12.51150        -0.000980     -0.003599     -0.004608
     24.81116      8.40392      1.40881         0.005630      0.004568     -0.004609
     -2.63767      4.51136     16.81863        -0.000111     -0.005236     -0.002248
     27.14858     15.57736      2.24841        -0.018428     -0.003905      0.017244
     19.50375     10.41533      2.06118         0.006671     -0.006981     -0.000521
      2.65715      2.42590     16.09499        -0.009894      0.005758     -0.003588
     25.54232     14.77513      6.42611        -0.001597     -0.004831     -0.008147
     -3.39844     -1.93521     11.66138        -0.000800     -0.000259      0.007409
     18.80495     11.64803      2.06205        -0.001837      0.007033      0.000030
      3.35861      1.19508     16.08871        -0.000353     -0.009445     -0.001996
     24.84521     14.36933      7.59176        -0.009565     -0.006146      0.009160
     -2.69064     -1.52778     10.50297         0.007118      0.004521     -0.003208
     22.17477      9.73178      7.61225         0.001407      0.005118     -0.002061
     -0.00902      3.10920     10.56069        -0.001254     -0.007528      0.001365
     18.80240     14.77917      6.49913        -0.003061      0.001392     -0.008524
      3.35822     -1.92169     11.68228        -0.003271      0.000299      0.013294
     21.54038     16.31282      2.07063        -0.005491     -0.004492     -0.001851
      0.69796     -3.53858     16.13295         0.003911      0.004918     -0.001572
     25.53475     11.72756      2.06081         0.002049      0.011353      0.001711
     -3.39830      1.20761     16.10729        -0.001852     -0.008487     -0.002250
     22.95635     16.30589      2.05289         0.011985     -0.004449     -0.002161
     -0.72048     -3.54683     16.13844        -0.006379      0.001370     -0.000597
     19.50213     14.37117      7.66188         0.008126     -0.002452      0.002435
      2.65694     -1.51791     10.51938        -0.009208      0.004737     -0.003609
     22.17593      8.91373      6.45558         0.002469      0.000508     -0.006490
     -0.00905      3.92715     11.71715        -0.001264     -0.005019      0.006216
     24.84785     10.48945      2.08443        -0.009656     -0.002056      0.001389
     -2.69010      2.43529     16.10860         0.007251      0.002258     -0.002729
     19.01471      9.29768      1.36069         0.006765      0.004316      0.004736
      3.14777      3.54395     16.79348        -0.008191      0.003291     -0.003325
     26.75587     15.48588      6.50075        -0.004076     -0.006440     -0.004664
     -4.60777     -2.64434     11.57155         0.002403      0.003580      0.005574
     17.59503     11.81434      1.36984         0.006798      0.005818      0.005539
      4.57132      1.02910     16.77641        -0.003875     -0.005280     -0.001433
     25.32929     14.65394      8.87998        -0.012832     -0.006935      0.003314
     -3.16821     -1.81309      9.20979         0.007222      0.006237     -0.000579
     22.17575      9.18195      8.90674         0.000207      0.010653      0.002250
     -0.00339      3.65851      9.26620        -0.001608     -0.008696     -0.005090
     17.59292     15.48772      6.57135         0.006602     -0.003620     -0.010385
      4.57062     -2.62564     11.61071        -0.002880     -0.000547      0.005472
     20.79345     17.29187      1.39754        -0.005191     -0.007460     -0.000155
      1.44427     -4.51015     16.82040         0.003942      0.003951     -0.002304
     26.74897     11.88080      1.37001        -0.006206      0.004856     -0.000668
     -4.60777      1.05485     16.80576         0.001329     -0.004246     -0.003199
     23.67839     17.29628      1.36420         0.010489     -0.011057      0.000065
     -1.43902     -4.53293     16.83576        -0.004617      0.000089      0.001315
     19.01348     14.66129      8.94862         0.006656     -0.005177     -0.000591
      3.14768     -1.80476      9.23277        -0.006703      0.003651     -0.002224
     22.17695      7.51008      6.54280         0.001738      0.003668     -0.010789
     -0.00335      5.33061     11.63045        -0.002108      0.001948      0.011327
     25.33457      9.36028      1.40263        -0.013540     -0.001740      0.004897
     -3.16804      3.55905     16.80832         0.008817      0.002015     -0.006705
     17.82323      9.47254      0.68030         0.014920     -0.006601      0.007441
      4.34196      3.36999     17.46864        -0.007191      0.005910     -0.001497
     27.22536     15.76265      7.77094        -0.003546     -0.004415     -0.012935
     -5.07099     -2.92277     10.30011         0.002298      0.000728      0.010736
     17.11992     10.71425      0.68463        -0.003775      0.013782      0.001777
      5.04669      2.12852     17.46233        -0.000015     -0.011301     -0.004188
     26.52010     15.35139      8.94202        -0.005177     -0.003250      0.002171
     -4.36055     -2.51108      9.13092         0.009976      0.006678     -0.007608
     22.17849      7.80183      8.98439         0.000068      0.010793      0.000993
      0.00064      5.03856      9.18884        -0.001053     -0.006720     -0.006320
     17.11870     15.76984      7.83631        -0.004257      0.002536     -0.011418
      5.04623     -2.90665     10.34595        -0.000050      0.000288      0.012175
     21.50927     18.25269      0.71284        -0.005267     -0.008777      0.003605
      0.72950     -5.47439     17.50288         0.008261      0.009501     -0.006561
     27.22498     10.76757      0.70290        -0.004117      0.017220      0.003358
     -5.07064      2.16037     17.49264         0.003651     -0.008951     -0.002133
     22.93625     18.25701      0.70149         0.012124     -0.009013     -0.001391
     -0.69694     -5.48408     17.50982        -0.004114      0.006484     -0.002816
     17.82226     15.36125      9.00900         0.011315     -0.007718      0.005840
      4.34182     -2.49943      9.17290        -0.008109      0.004665     -0.004012
     22.17881      6.97714      7.81835         0.000082     -0.000755     -0.012422
      0.00065      5.86339     10.35505        -0.001222      0.004396      0.008206
     26.52103      9.52543      0.71320        -0.005976     -0.001916      0.002798
     -4.35933      3.39779     17.49181         0.011311      0.005308     -0.005977
     20.62176     10.59961      2.82199         0.002536      0.014286      0.004399
      1.53442      2.24080     15.34261        -0.000516     -0.008904     -0.001439
     24.81688     14.34730      5.35130        -0.012581     -0.012168      0.009185
     -2.68034     -1.51028     12.74023         0.007774      0.004498      0.000048
     19.53072     12.51698      2.81980         0.011827     -0.007547      0.002933
      2.63103      0.32496     15.33503        -0.009156      0.001840     -0.002411
     23.72729     13.71425      7.16965        -0.002241     -0.002497     -0.006595
     -1.57388     -0.87445     10.93670        -0.000676      0.002422      0.007297
     22.17676     11.02606      7.17660         0.001551      0.001230     -0.013452
     -0.01694      1.81510     10.99624        -0.002508     -0.000210      0.010814
     19.52782     14.35528      5.42772         0.012368     -0.002491      0.006806
      2.63062     -1.50094     12.75349        -0.009223      0.002520     -0.000854
     21.14558     15.24835      2.82155         0.018057     -0.013378      0.001399
      1.08846     -2.47492     15.38030        -0.005479      0.004373     -0.002137
     24.79256     12.60530      2.80086        -0.008832     -0.008367      0.002261
     -2.67981      0.33190     15.34705         0.006240     -0.000597     -0.005090
     23.35498     15.23013      2.79559        -0.010125     -0.005659      0.005431
     -1.13014     -2.48585     15.38778        -0.000824      0.001976     -0.002355
     20.62108     13.71685      7.23602         0.000574      0.000522     -0.012960
      1.53410     -0.87020     10.94392        -0.000703     -0.000567      0.009814
     22.17914      9.75658      5.38090         0.004266      0.012521      0.002976
     -0.01702      3.08528     12.79214        -0.002447     -0.009805     -0.002447
     23.72942     10.67657      2.84404        -0.001539      0.019653      0.005032
     -1.57354      2.24462     15.34828        -0.000066     -0.009921     -0.005152
     20.61146     11.86536      3.26282        -0.004983     -0.002122     -0.006515
      1.54485      0.97422     14.90114         0.005555      0.003868      0.007198
     23.74560     13.72218      5.82481         0.005377      0.000634      0.007469
     -1.59348     -0.87931     12.27821        -0.006321     -0.002308     -0.006341
     22.17974     11.01012      5.84200         0.003912     -0.007031      0.005443
     -0.02164      1.83141     12.33155        -0.002535      0.007467     -0.004934
     20.61056     13.72320      5.89643        -0.004557      0.007173      0.005618
      1.54452     -0.87571     12.28492         0.005595     -0.005172     -0.004809
     22.25197     14.61939      3.24141         0.007047      0.004454     -0.005775
     -0.02466     -1.86024     14.94534        -0.003153     -0.008029      0.005645
     23.72652     11.94951      3.25655         0.011463      0.002550     -0.004443
     -1.59369      0.97829     14.90678        -0.007441      0.001863      0.003351
     22.22443      7.37909      2.65796         0.016884      0.006600     -0.005812
     -0.00334      5.49967     15.49095        -0.005584     -0.003205      0.001211
     22.19939     12.78579     10.33299         0.000894     -0.000692      0.002351
      0.00680      0.07946      7.82072         0.000237      0.000761      0.001105
     15.93137     10.86367      0.00047        -0.005020      0.006853     -0.002617
      6.23574      1.97950     18.14566         0.002867     -0.007290     -0.000532
     28.41763     16.45884      7.87607         0.007023      0.004079     -0.006949
     27.01269     15.64079     10.19997        -0.001524      0.001880      0.008243
      0.00493      5.60212      7.92983        -0.000745     -0.003052     -0.007018
      0.00481      7.23814     10.24359        -0.000679      0.006126      0.006952
      6.23511     -3.60060     10.26003         0.003339     -0.001238      0.007168
      4.84278     -2.79365      7.92212        -0.005506      0.003172     -0.003817
     23.62864     19.23694      0.02086         0.013102     -0.000805     -0.001593
     20.78788     19.21530      0.03818        -0.004898      0.004799      0.007925
     28.41834     10.89874      0.02278         0.006929      0.008341     -0.005369
     27.01220      8.43506      0.02554         0.003073     -0.009458      0.007191
     26.76713     15.40116      3.12671        -0.016668     -0.006066      0.013124
 -----------------------------------------------------------------------------------
    total drift:                                0.024638      0.037973     -0.022847


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1158.76072775 eV

  energy  without entropy=    -1158.75989719  energy(sigma->0) =    -1158.76031247
 


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


    POTLOK:  cpu time    1.7209: real time    1.7215


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


 stress matrix after NEB project (eV)
     -5.20709      0.54294     -0.67681
      0.54294     -3.52518      0.41879
     -0.67681      0.41879     -2.89586
  FORCES: max atom, RMS     0.025538    0.010551
  FORCE total and by dimension    0.133456    0.019867
  Stress total and by dimension    7.055724    5.207095
 writing wavefunctions
     LOOP+:  cpu time  298.4071: real time  299.0231
    4ORBIT:  cpu time    0.0001: real time    0.0004
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.478   0.520   9.853  10.851
  2        0.479   0.521   9.854  10.853
  3        0.479   0.521   9.854  10.854
  4        0.479   0.521   9.854  10.854
  5        0.376   0.375   9.867  10.618
  6        0.367   0.353   9.860  10.580
  7        0.384   0.442   9.094   9.921
  8        0.368   0.367   9.292  10.026
  9        0.374   0.378   9.289  10.041
 10        0.374   0.379   9.291  10.044
 11        0.628   0.048   0.000   0.676
 12        0.628   0.048   0.000   0.676
 13        0.625   0.048   0.000   0.673
 14        0.635   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        0.629   0.048   0.000   0.676
 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        0.634   0.047   0.000   0.681
 24        0.634   0.047   0.000   0.681
 25        0.632   0.047   0.000   0.679
 26        0.634   0.047   0.000   0.681
 27        0.632   0.047   0.000   0.679
 28        0.634   0.047   0.000   0.681
 29        0.628   0.048   0.000   0.676
 30        0.628   0.048   0.000   0.675
 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        0.628   0.120   0.000   0.748
 36        0.867   1.799   0.000   2.665
 37        0.867   1.799   0.000   2.666
 38        0.868   1.800   0.000   2.668
 39        0.867   1.804   0.000   2.671
 40        0.868   1.806   0.000   2.674
 41        0.868   1.807   0.000   2.675
 42        0.868   1.801   0.000   2.669
 43        0.867   1.798   0.000   2.664
 44        0.868   1.799   0.000   2.667
 45        0.868   1.800   0.000   2.668
 46        0.868   1.807   0.000   2.675
 47        0.868   1.807   0.000   2.675
 48        0.868   1.808   0.000   2.676
 49        0.868   1.805   0.000   2.673
 50        0.867   1.801   0.000   2.668
 51        0.867   1.804   0.000   2.671
 52        0.866   1.800   0.000   2.666
 53        0.867   1.803   0.000   2.670
 54        0.867   1.799   0.000   2.666
 55        0.867   1.800   0.000   2.667
 56        0.868   1.799   0.000   2.667
 57        0.868   1.800   0.000   2.668
 58        0.868   1.800   0.000   2.668
 59        0.867   1.798   0.000   2.665
 60        0.862   1.795   0.000   2.657
 61        0.862   1.796   0.000   2.658
 62        0.863   1.793   0.000   2.656
 63        0.861   1.800   0.000   2.661
 64        0.862   1.801   0.000   2.663
 65        0.862   1.801   0.000   2.663
 66        0.862   1.799   0.000   2.661
 67        0.861   1.795   0.000   2.656
 68        0.862   1.797   0.000   2.659
 69        0.862   1.797   0.000   2.659
 70        0.862   1.801   0.000   2.663
 71        0.862   1.801   0.000   2.663
 72        0.862   1.801   0.000   2.663
 73        0.862   1.799   0.000   2.661
 74        0.862   1.798   0.000   2.659
 75        0.862   1.799   0.000   2.661
 76        0.861   1.796   0.000   2.657
 77        0.861   1.798   0.000   2.659
 78        0.862   1.795   0.000   2.657
 79        0.862   1.796   0.000   2.658
 80        0.862   1.797   0.000   2.659
 81        0.862   1.797   0.000   2.660
 82        0.862   1.797   0.000   2.659
 83        0.862   1.795   0.000   2.657
 84        0.851   1.736   0.000   2.587
 85        0.851   1.736   0.000   2.587
 86        0.850   1.735   0.000   2.585
 87        0.852   1.738   0.000   2.590
 88        0.851   1.739   0.000   2.590
 89        0.851   1.739   0.000   2.590
 90        0.852   1.735   0.000   2.587
 91        0.851   1.734   0.000   2.585
 92        0.851   1.735   0.000   2.586
 93        0.851   1.735   0.000   2.586
 94        0.851   1.739   0.000   2.591
 95        0.851   1.739   0.000   2.590
 96        0.851   1.740   0.000   2.591
 97        0.851   1.739   0.000   2.590
 98        0.851   1.736   0.000   2.587
 99        0.851   1.738   0.000   2.589
100        0.851   1.737   0.000   2.588
101        0.851   1.739   0.000   2.590
102        0.851   1.736   0.000   2.587
103        0.851   1.736   0.000   2.587
104        0.851   1.735   0.000   2.586
105        0.851   1.735   0.000   2.586
106        0.851   1.736   0.000   2.587
107        0.851   1.735   0.000   2.586
108        1.242   2.626   0.000   3.868
109        1.242   2.626   0.000   3.867
110        1.255   2.598   0.000   3.853
111        1.243   2.615   0.000   3.858
112        1.244   2.619   0.000   3.863
113        1.244   2.619   0.000   3.863
114        1.241   2.627   0.000   3.868
115        1.241   2.626   0.000   3.866
116        1.244   2.624   0.000   3.868
117        1.243   2.625   0.000   3.868
118        1.244   2.620   0.000   3.863
119        1.244   2.619   0.000   3.863
120        1.244   2.618   0.000   3.862
121        1.243   2.617   0.000   3.860
122        1.243   2.617   0.000   3.860
123        1.244   2.614   0.000   3.858
124        1.242   2.615   0.000   3.857
125        1.242   2.612   0.000   3.855
126        1.242   2.625   0.000   3.867
127        1.242   2.625   0.000   3.867
128        1.243   2.626   0.000   3.868
129        1.243   2.625   0.000   3.868
130        1.243   2.624   0.000   3.867
131        1.241   2.625   0.000   3.867
132        1.260   2.539   0.000   3.799
133        1.258   2.542   0.000   3.800
134        1.255   2.555   0.000   3.810
135        1.257   2.543   0.000   3.800
136        1.259   2.546   0.000   3.805
137        1.259   2.546   0.000   3.805
138        1.259   2.542   0.000   3.800
139        1.257   2.543   0.000   3.800
140        1.258   2.546   0.000   3.804
141        1.258   2.534   0.000   3.791
142        1.258   2.550   0.000   3.808
143        1.258   2.541   0.000   3.799
144        1.594   3.533   0.000   5.126
145        1.594   3.533   0.000   5.126
146        1.593   3.533   0.000   5.127
147        1.594   3.533   0.000   5.126
148        1.560   3.586   0.000   5.146
149        1.560   3.586   0.000   5.146
150        1.560   3.583   0.000   5.143
151        1.560   3.587   0.000   5.147
152        1.560   3.585   0.000   5.145
153        1.560   3.585   0.000   5.145
154        1.560   3.586   0.000   5.146
155        1.560   3.587   0.000   5.146
156        1.560   3.586   0.000   5.146
157        1.560   3.587   0.000   5.147
158        1.560   3.585   0.000   5.144
159        1.560   3.586   0.000   5.146
160        1.565   3.470   0.000   5.035
------------------------------------------------
tot      153.436 287.747  96.108 537.290
 


 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        0.003  -0.002  -0.493  -0.492
  8        0.000  -0.000  -0.025  -0.026
  9       -0.000  -0.001  -0.033  -0.034
 10        0.000  -0.000  -0.024  -0.024
 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        0.004  -0.003   0.000   0.000
 36       -0.000  -0.000   0.000  -0.000
 37       -0.000  -0.000   0.000  -0.000
 38        0.000   0.000   0.000   0.000
 39       -0.000  -0.000   0.000  -0.000
 40       -0.000  -0.000   0.000  -0.000
 41       -0.000  -0.000   0.000  -0.000
 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   0.000   0.000   0.000
 46        0.000  -0.000   0.000  -0.000
 47       -0.000  -0.000   0.000  -0.000
 48       -0.001  -0.001   0.000  -0.002
 49        0.000   0.000   0.000   0.000
 50       -0.001  -0.002   0.000  -0.003
 51       -0.000  -0.000   0.000  -0.000
 52       -0.001  -0.002   0.000  -0.003
 53        0.000   0.000   0.000   0.000
 54        0.000   0.000   0.000   0.000
 55       -0.000  -0.000   0.000  -0.000
 56        0.000   0.000   0.000   0.000
 57        0.000   0.000   0.000   0.000
 58       -0.001  -0.002   0.000  -0.003
 59       -0.000  -0.000   0.000  -0.000
 60       -0.000  -0.000   0.000  -0.000
 61        0.000   0.000   0.000   0.000
 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  -0.000   0.000  -0.000
 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  -0.001   0.000  -0.001
 74        0.000  -0.000   0.000  -0.000
 75       -0.000  -0.000   0.000  -0.000
 76        0.000  -0.001   0.000  -0.001
 77       -0.000  -0.001   0.000  -0.001
 78       -0.000  -0.000   0.000  -0.000
 79       -0.000  -0.000   0.000  -0.000
 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  -0.001   0.000  -0.001
109       -0.000  -0.000   0.000  -0.000
110        0.000  -0.000   0.000  -0.000
111       -0.000  -0.001   0.000  -0.001
112       -0.001  -0.002   0.000  -0.003
113       -0.000  -0.001   0.000  -0.002
114       -0.000  -0.001   0.000  -0.001
115       -0.000  -0.000   0.000  -0.000
116        0.000   0.000   0.000   0.000
117        0.000  -0.000   0.000  -0.000
118        0.000  -0.000   0.000  -0.000
119       -0.000  -0.001   0.000  -0.001
120       -0.000  -0.006   0.000  -0.006
121       -0.000  -0.002   0.000  -0.002
122       -0.010  -0.036   0.000  -0.046
123       -0.000  -0.001   0.000  -0.002
124       -0.010  -0.040   0.000  -0.050
125       -0.000  -0.002   0.000  -0.002
126       -0.000  -0.001   0.000  -0.001
127       -0.000  -0.000   0.000  -0.000
128        0.000  -0.000   0.000  -0.000
129        0.000  -0.000   0.000  -0.000
130       -0.000  -0.001   0.000  -0.002
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   0.000   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       -0.000  -0.000   0.000  -0.000
139       -0.000   0.000   0.000   0.000
140       -0.000   0.002   0.000   0.002
141        0.000   0.001   0.000   0.001
142       -0.001   0.002   0.000   0.001
143       -0.000   0.000   0.000   0.000
144       -0.000  -0.000   0.000  -0.000
145       -0.000  -0.000   0.000  -0.000
146        0.000   0.000   0.000   0.000
147        0.000  -0.000   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       -0.004  -0.216   0.000  -0.220
------------------------------------------------
tot       -0.025  -0.331  -0.575  -0.931
 

 total amount of memory used by VASP on root node   229598. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      37321. kBytes
   fftplans  :      24606. kBytes
   grid      :      92945. kBytes
   one-center:        248. kBytes
   wavefun   :      44478. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      476.024
                            User time (sec):      470.469
                          System time (sec):        5.555
                         Elapsed time (sec):      479.090
  
                   Maximum memory used (kb):      405560.
                   Average memory used (kb):           0.
  
                          Minor page faults:       242990
                          Major page faults:            9
                 Voluntary context switches:        26901
