 vasp.5.4.1 05Feb16 (build Feb 21 2018 19:16:49) gamma-only                     
  
 executed on             LinuxIFC date 2018.06.26  22:34:06
 running on  108 total cores
 distrk:  each k-point on  108 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  18 cores,    6 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  0.183  0.183  0.186- 129 2.02 127 2.03 107 2.04 143 2.17
   2  0.817  0.817  0.814- 130 2.02 128 2.03 108 2.04 144 2.17
   3  0.183  0.449  0.184- 119 2.02 111 2.04 117 2.04 145 2.18
   4  0.817  0.551  0.816- 120 2.02 112 2.04 118 2.04 146 2.18
   5  0.183  0.184  0.448- 113 2.02 115 2.03 125 2.04 147 2.17
   6  0.817  0.816  0.552- 114 2.02 116 2.03 126 2.04 148 2.17
   7  0.251  0.249  0.250- 133 2.20 141 2.20 137 2.21 131 2.21 139 2.25 135 2.25
   8  0.749  0.751  0.750- 134 2.20 142 2.20 138 2.21 132 2.21 140 2.25 136 2.26
   9  0.429  0.189  0.191- 123 1.93 109 1.93 121 1.93
  10  0.571  0.811  0.809- 124 1.93 110 1.93 122 1.93
  11  0.076  0.310  0.076-  59 1.09
  12  0.924  0.690  0.924-  60 1.09
  13  0.540  0.074  0.313-  61 1.09
  14  0.460  0.926  0.687-  62 1.09
  15  0.074  0.541  0.074-  63 1.09
  16  0.926  0.459  0.926-  64 1.09
  17  0.310  0.075  0.540-  65 1.09
  18  0.690  0.925  0.460-  66 1.09
  19  0.075  0.075  0.539-  67 1.09
  20  0.925  0.925  0.461-  68 1.09
  21  0.074  0.541  0.312-  69 1.09
  22  0.926  0.459  0.688-  70 1.09
  23  0.310  0.543  0.074-  71 1.09
  24  0.690  0.457  0.926-  72 1.09
  25  0.540  0.074  0.074-  73 1.09
  26  0.460  0.926  0.926-  74 1.09
  27  0.540  0.311  0.074-  75 1.09
  28  0.460  0.689  0.926-  76 1.09
  29  0.076  0.310  0.538-  77 1.09
  30  0.924  0.690  0.462-  78 1.09
  31  0.074  0.074  0.312-  79 1.09
  32  0.926  0.926  0.688-  80 1.09
  33  0.310  0.075  0.075-  81 1.09
  34  0.690  0.925  0.925-  82 1.09
  35  0.113  0.355  0.114- 107 1.36  59 1.41  39 1.42
  36  0.887  0.645  0.886- 108 1.36  60 1.41  40 1.42
  37  0.418  0.113  0.356- 109 1.36  61 1.40  41 1.42
  38  0.582  0.887  0.644- 110 1.36  62 1.40  42 1.42
  39  0.113  0.419  0.114- 111 1.37  63 1.41  35 1.42
  40  0.887  0.581  0.886- 112 1.37  64 1.41  36 1.42
  41  0.353  0.113  0.420- 113 1.36  65 1.40  37 1.42
  42  0.647  0.887  0.580- 114 1.36  66 1.40  38 1.42
  43  0.113  0.113  0.419- 115 1.36  67 1.41  55 1.42
  44  0.887  0.887  0.581- 116 1.36  68 1.41  56 1.42
  45  0.113  0.419  0.354- 117 1.37  69 1.41  53 1.42
  46  0.887  0.581  0.646- 118 1.37  70 1.41  54 1.42
  47  0.354  0.421  0.113- 119 1.36  71 1.41  51 1.42
  48  0.646  0.579  0.887- 120 1.36  72 1.41  52 1.42
  49  0.418  0.113  0.113- 121 1.36  73 1.40  57 1.42
  50  0.582  0.887  0.887- 122 1.36  74 1.40  58 1.42
  51  0.418  0.356  0.113- 123 1.36  75 1.40  47 1.42
  52  0.582  0.644  0.887- 124 1.36  76 1.40  48 1.42
  53  0.113  0.355  0.418- 125 1.36  77 1.41  45 1.42
  54  0.887  0.645  0.582- 126 1.36  78 1.41  46 1.42
  55  0.113  0.113  0.355- 127 1.37  79 1.41  43 1.42
  56  0.887  0.887  0.645- 128 1.37  80 1.41  44 1.42
  57  0.353  0.113  0.114- 129 1.36  81 1.40  49 1.42
  58  0.647  0.887  0.886- 130 1.36  82 1.40  50 1.42
  59  0.076  0.359  0.076-  11 1.09  83 1.38  35 1.41
  60  0.924  0.641  0.924-  12 1.09  84 1.38  36 1.41
  61  0.489  0.075  0.361-  13 1.09  85 1.38  37 1.40
  62  0.511  0.925  0.639-  14 1.09  86 1.38  38 1.40
  63  0.075  0.491  0.075-  15 1.09  87 1.38  39 1.41
  64  0.925  0.509  0.925-  16 1.09  88 1.38  40 1.41
  65  0.358  0.075  0.491-  17 1.09  89 1.38  41 1.40
  66  0.642  0.925  0.509-  18 1.09  90 1.38  42 1.40
  67  0.075  0.075  0.490-  19 1.09  91 1.38  43 1.41
  68  0.925  0.925  0.510-  20 1.09  92 1.38  44 1.41
  69  0.075  0.491  0.360-  21 1.09  93 1.38  45 1.41
  70  0.925  0.509  0.640-  22 1.09  94 1.38  46 1.41
  71  0.358  0.492  0.075-  23 1.09  95 1.38  47 1.41
  72  0.642  0.508  0.925-  24 1.09  96 1.38  48 1.41
  73  0.489  0.075  0.075-  25 1.09  97 1.38  49 1.40
  74  0.511  0.925  0.925-  26 1.09  98 1.38  50 1.40
  75  0.490  0.360  0.075-  27 1.09  99 1.38  51 1.40
  76  0.510  0.640  0.925-  28 1.09 100 1.38  52 1.40
  77  0.076  0.359  0.489-  29 1.09 101 1.38  53 1.41
  78  0.924  0.641  0.511-  30 1.09 102 1.38  54 1.41
  79  0.075  0.075  0.360-  31 1.09 103 1.38  55 1.41
  80  0.925  0.925  0.640-  32 1.09 104 1.38  56 1.41
  81  0.358  0.075  0.076-  33 1.09 105 1.38  57 1.40
  82  0.642  0.925  0.924-  34 1.09 106 1.38  58 1.40
  83  0.038  0.430  0.038- 150 1.38  59 1.38  87 1.43
  84  0.962  0.570  0.962- 149 1.38  60 1.38  88 1.43
  85  0.494  0.038  0.431- 151 1.38  61 1.38  89 1.43
  86  0.506  0.962  0.569- 152 1.38  62 1.38  90 1.43
  87  0.038  0.495  0.038- 149 1.38  63 1.38  83 1.43
  88  0.962  0.505  0.962- 150 1.38  64 1.38  84 1.43
  89  0.429  0.038  0.495- 152 1.38  65 1.38  85 1.43
  90  0.571  0.962  0.505- 151 1.38  66 1.38  86 1.43
  91  0.038  0.038  0.494- 154 1.38  67 1.38 103 1.43
  92  0.962  0.962  0.506- 153 1.38  68 1.38 104 1.43
  93  0.038  0.495  0.430- 156 1.38  69 1.38 101 1.43
  94  0.962  0.505  0.570- 155 1.38  70 1.38 102 1.43
  95  0.429  0.496  0.038- 158 1.38  71 1.38  99 1.43
  96  0.571  0.504  0.962- 157 1.38  72 1.38 100 1.43
  97  0.494  0.038  0.038- 159 1.38  73 1.38 105 1.43
  98  0.506  0.962  0.962- 160 1.38  74 1.38 106 1.43
  99  0.494  0.430  0.038- 157 1.38  75 1.38  95 1.43
 100  0.506  0.570  0.962- 158 1.38  76 1.38  96 1.43
 101  0.038  0.430  0.494- 155 1.38  77 1.38  93 1.43
 102  0.962  0.570  0.506- 156 1.38  78 1.38  94 1.43
 103  0.038  0.038  0.430- 153 1.38  79 1.38  91 1.43
 104  0.962  0.962  0.570- 154 1.38  80 1.38  92 1.43
 105  0.429  0.038  0.038- 160 1.38  81 1.38  97 1.43
 106  0.571  0.962  0.962- 159 1.38  82 1.38  98 1.43
 107  0.155  0.295  0.157- 131 1.33  35 1.36   1 2.04
 108  0.845  0.705  0.843- 132 1.33  36 1.36   2 2.04
 109  0.394  0.154  0.297- 133 1.34  37 1.36   9 1.93
 110  0.606  0.846  0.703- 134 1.34  38 1.36  10 1.93
 111  0.155  0.395  0.156- 131 1.34  39 1.37   3 2.04
 112  0.845  0.605  0.844- 132 1.34  40 1.37   4 2.04
 113  0.294  0.155  0.396- 133 1.34  41 1.36   5 2.02
 114  0.706  0.845  0.604- 134 1.34  42 1.36   6 2.02
 115  0.154  0.155  0.395- 135 1.33  43 1.36   5 2.03
 116  0.846  0.845  0.605- 136 1.33  44 1.36   6 2.03
 117  0.155  0.395  0.295- 137 1.34  45 1.37   3 2.04
 118  0.845  0.605  0.705- 138 1.34  46 1.37   4 2.04
 119  0.294  0.397  0.154- 139 1.34  47 1.36   3 2.02
 120  0.706  0.603  0.846- 140 1.34  48 1.36   4 2.02
 121  0.394  0.154  0.155- 141 1.34  49 1.36   9 1.93
 122  0.606  0.846  0.845- 142 1.34  50 1.36  10 1.93
 123  0.395  0.297  0.154- 139 1.34  51 1.36   9 1.93
 124  0.605  0.703  0.846- 140 1.34  52 1.36  10 1.93
 125  0.155  0.295  0.393- 137 1.33  53 1.36   5 2.04
 126  0.845  0.705  0.607- 138 1.33  54 1.36   6 2.04
 127  0.154  0.155  0.296- 135 1.33  55 1.37   1 2.03
 128  0.846  0.845  0.704- 136 1.33  56 1.37   2 2.03
 129  0.294  0.154  0.156- 141 1.34  57 1.36   1 2.02
 130  0.706  0.846  0.844- 142 1.34  58 1.36   2 2.02
 131  0.179  0.321  0.181- 107 1.33 111 1.34   7 2.21
 132  0.821  0.679  0.819- 108 1.33 112 1.34   8 2.21
 133  0.320  0.178  0.322- 109 1.34 113 1.34   7 2.20
 134  0.680  0.822  0.678- 110 1.34 114 1.34   8 2.20
 135  0.178  0.179  0.321- 115 1.33 127 1.33   7 2.25
 136  0.822  0.821  0.679- 116 1.33 128 1.33   8 2.26
 137  0.179  0.321  0.320- 125 1.33 117 1.34   7 2.21
 138  0.821  0.679  0.680- 126 1.33 118 1.34   8 2.21
 139  0.321  0.323  0.178- 123 1.34 119 1.34   7 2.25
 140  0.679  0.677  0.822- 124 1.34 120 1.34   8 2.25
 141  0.320  0.178  0.180- 121 1.34 129 1.34   7 2.20
 142  0.680  0.822  0.820- 122 1.34 130 1.34   8 2.20
 143  0.143  0.144  0.145-   1 2.17
 144  0.857  0.856  0.855-   2 2.17
 145  0.141  0.570  0.145-   3 2.18
 146  0.859  0.430  0.855-   4 2.18
 147  0.143  0.144  0.567-   5 2.17
 148  0.857  0.856  0.433-   6 2.17
 149  0.999  0.564  1.000-  87 1.38  84 1.38
 150  0.001  0.436  0.000-  88 1.38  83 1.38
 151  0.564  1.000  0.436-  90 1.38  85 1.38
 152  0.436  0.000  0.564-  89 1.38  86 1.38
 153  1.000  1.000  0.437- 103 1.38  92 1.38
 154  0.000  0.000  0.563- 104 1.38  91 1.38
 155  0.001  0.436  0.563-  94 1.38 101 1.38
 156  0.999  0.564  0.437-  93 1.38 102 1.38
 157  0.564  0.435  0.000-  96 1.38  99 1.38
 158  0.436  0.565  1.000-  95 1.38 100 1.38
 159  0.564  1.000  1.000- 106 1.38  97 1.38
 160  0.436  0.000  0.000- 105 1.38  98 1.38
 

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     0.000001     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=    444
   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=  18578
   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 =               8   2  24  72  36   6  12
 NGX,Y,Z   is equivalent  to a cutoff of  12.61, 12.61, 12.54 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.21, 25.21, 25.07 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   165 NGY =  165 NGZ =  166
 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  =      1    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.  41.20 41.20 41.42*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    150;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
   ROPT   =    0.00000   0.00000   0.00000
 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 =     724.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.01  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     58    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.56E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      48.06       324.30
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.744784  1.407437  7.547185  0.554702
  Thomas-Fermi vector in A             =   1.840216
 
 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
 non-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 :     7689.05
      direct lattice vectors                 reciprocal lattice vectors
   -19.252383667  0.000000000-10.967100000    -0.025970810 -0.018306788 -0.045590904
   -19.252383667  0.000000000 10.967100000    -0.025970810 -0.018306788  0.045590904
   -12.834922445 18.208182662  0.000000000     0.000000000  0.054920363  0.000000000

  length of vectors
    22.156975409 22.156975409 22.277189006     0.055571143  0.055571143  0.054920363


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     7689.05
      direct lattice vectors                 reciprocal lattice vectors
   -19.252383667  0.000000000-10.967100000    -0.025970810 -0.018306788 -0.045590904
   -19.252383667  0.000000000 10.967100000    -0.025970810 -0.018306788  0.045590904
   -12.834922445 18.208182662  0.000000000     0.000000000  0.054920363  0.000000000

  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) 
   0.18261128  0.18340821  0.18593509
   0.81738878  0.81659185  0.81406477
   0.18260146  0.44894899  0.18444510
   0.81739841  0.55105088  0.81555531
   0.18278584  0.18360282  0.44788545
   0.81721512  0.81639722  0.55211386
   0.25107826  0.24934671  0.24984152
   0.74892225  0.75065289  0.75015834
   0.42929016  0.18949113  0.19086638
   0.57070965  0.81050777  0.80913402
   0.07561749  0.30988088  0.07596365
   0.92438191  0.69012035  0.92403620
   0.53953820  0.07374140  0.31296534
   0.46046371  0.92625686  0.68703287
   0.07397605  0.54078678  0.07404253
   0.92602363  0.45921381  0.92595787
   0.30959887  0.07513215  0.53996438
   0.69039972  0.92486827  0.46003712
   0.07460036  0.07465233  0.53923503
   0.92539931  0.92534825  0.46076537
   0.07374998  0.54083973  0.31164450
   0.92624891  0.45916008  0.68835590
   0.30952187  0.54274031  0.07386734
   0.69047846  0.45725910  0.92613306
   0.53952146  0.07396904  0.07397828
   0.46047833  0.92603076  0.92602158
   0.54018255  0.31106729  0.07439403
   0.45981797  0.68893141  0.92560638
   0.07583184  0.30992654  0.53805480
   0.92416705  0.69007326  0.46194561
   0.07412273  0.07422668  0.31186089
   0.92587705  0.92577402  0.68813842
   0.30953956  0.07490597  0.07512996
   0.69046024  0.92509382  0.92486990
   0.11332655  0.35461276  0.11427829
   0.88667304  0.64538865  0.88572101
   0.41756345  0.11292777  0.35614702
   0.58243706  0.88707183  0.64385283
   0.11311942  0.41894502  0.11368680
   0.88688024  0.58105646  0.88631305
   0.35336493  0.11322305  0.41953500
   0.64663565  0.88677752  0.58046485
   0.11289130  0.11303719  0.41875733
   0.88710901  0.88696312  0.58124252
   0.11310686  0.41900723  0.35433135
   0.88689222  0.58099276  0.64566850
   0.35359709  0.42084823  0.11281576
   0.64640325  0.57915029  0.88718519
   0.41752990  0.11296351  0.11347536
   0.58247188  0.88703644  0.88652285
   0.41813079  0.35618917  0.11288771
   0.58186947  0.64380927  0.88711270
   0.11341941  0.35469194  0.41761224
   0.88657903  0.64530832  0.58238816
   0.11276527  0.11291754  0.35530235
   0.88723452  0.88708315  0.64469696
   0.35330456  0.11313168  0.11389165
   0.64669575  0.88686863  0.88610820
   0.07567369  0.35898194  0.07608173
   0.92432662  0.64101927  0.92391758
   0.48939661  0.07481846  0.36088610
   0.51060428  0.92518061  0.63911321
   0.07483913  0.49071479  0.07496025
   0.92516073  0.50928598  0.92503960
   0.35834719  0.07542281  0.49056186
   0.64165191  0.92457902  0.50943909
   0.07504463  0.07508383  0.48987591
   0.92495388  0.92491740  0.51012450
   0.07472898  0.49076421  0.35973167
   0.92526966  0.50923534  0.64026873
   0.35844951  0.49230805  0.07462524
   0.64155109  0.50769073  0.92537571
   0.48935887  0.07496309  0.07503879
   0.51064156  0.92503643  0.92496051
   0.48986466  0.36002998  0.07507504
   0.51013612  0.63996898  0.92492537
   0.07579922  0.35902268  0.48896533
   0.92419960  0.64097705  0.51103453
   0.07475002  0.07482023  0.36016939
   0.92524900  0.92518153  0.63983102
   0.35830762  0.07527290  0.07558140
   0.64169199  0.92472671  0.92441900
   0.03813687  0.42969526  0.03820096
   0.96186235  0.57030578  0.96179945
   0.49403692  0.03761179  0.43074315
   0.50596248  0.96238943  0.56925670
   0.03768335  0.49463642  0.03774512
   0.96231747  0.50536532  0.96225419
   0.42931016  0.03801073  0.49464959
   0.57068944  0.96198978  0.50535027
   0.03777022  0.03776931  0.49424482
   0.96222921  0.96223012  0.50575613
   0.03762047  0.49467110  0.43005390
   0.96237674  0.50532884  0.56994650
   0.42934252  0.49553778  0.03756388
   0.57065819  0.50446020  0.96243652
   0.49400571  0.03768180  0.03768141
   0.50599356  0.96231748  0.96231844
   0.49431542  0.43030579  0.03769075
   0.50568556  0.56969246  0.96230966
   0.03819166  0.42972269  0.49381315
   0.96180671  0.57027750  0.50618671
   0.03761724  0.03763548  0.43027029
   0.96238217  0.96236485  0.56973011
   0.42927366  0.03793228  0.03798402
   0.57072577  0.96206715  0.96201693
   0.15464634  0.29501617  0.15673448
   0.84535351  0.70498550  0.84326483
   0.39388031  0.15409039  0.29693188
   0.60612084  0.84590893  0.70306742
   0.15451398  0.39479992  0.15577172
   0.84548660  0.60520065  0.84422813
   0.29374033  0.15461513  0.39559247
   0.70626043  0.84538563  0.60440683
   0.15435817  0.15474113  0.39470606
   0.84564233  0.84525936  0.60529325
   0.15453634  0.39484326  0.29507722
   0.84546282  0.60515681  0.70492318
   0.29420905  0.39727823  0.15436411
   0.70579173  0.60272073  0.84563629
   0.39387566  0.15407389  0.15532193
   0.60612430  0.84592698  0.84467683
   0.39486300  0.29676140  0.15431194
   0.60513753  0.70323730  0.84568846
   0.15482604  0.29508737  0.39340280
   0.84517409  0.70491276  0.60659761
   0.15419491  0.15457423  0.29626186
   0.84580584  0.84542653  0.70373745
   0.29369193  0.15444181  0.15611058
   0.70630767  0.84555870  0.84388927
   0.17858762  0.32061879  0.18066932
   0.82141288  0.67938171  0.81932998
   0.31956204  0.17842993  0.32203214
   0.68043929  0.82156958  0.67796662
   0.17832495  0.17880548  0.32141044
   0.82167537  0.82119484  0.67858941
   0.17872338  0.32064877  0.32012860
   0.82127675  0.67935136  0.67987180
   0.32053073  0.32281575  0.17847141
   0.67946979  0.67718295  0.82152899
   0.31956701  0.17830269  0.18013989
   0.68043277  0.82169801  0.81985942
   0.14295486  0.14413110  0.14509795
   0.85704546  0.85586921  0.85490190
   0.14113827  0.56984048  0.14464321
   0.85886176  0.43015955  0.85535829
   0.14322256  0.14437237  0.56732186
   0.85677776  0.85562705  0.43267855
   0.99948545  0.56444701  0.99954731
   0.00051530  0.43555464  0.00045145
   0.56423048  0.99971661  0.43631043
   0.43576795  0.00028455  0.56368942
   0.99983866  0.99985689  0.43654055
   0.00016084  0.00014351  0.56346041
   0.00063642  0.43553626  0.56320997
   0.99936150  0.56446349  0.43679043
   0.56443255  0.43498812  0.00027735
   0.43556864  0.56501033  0.99972086
   0.56422852  0.99987240  0.99986804
   0.43577110  0.00012631  0.00013291
 
 position of ions in cartesian coordinates  (Angst):
  -9.43321000  3.38554000  0.00874000
 -41.90648000 14.82264000 -0.00874000
 -14.52619000  3.35841000  2.92106000
 -36.81350000 14.84978000 -2.92106000
 -12.80243000  8.15518000  0.00896000
 -38.53727000 10.05299000 -0.00897000
 -12.84107000  4.54916000 -0.01899000
 -38.49862000 13.65902000  0.01898000
 -14.36277000  3.47533000 -2.62990000
 -36.97690000 14.73286000  2.62989000
  -8.39675000  1.38316000  2.56919000
 -42.94295000 16.82502000 -2.56917000
 -15.82398000  5.69853000 -5.10844000
 -35.51569000 12.50962000  5.10840000
 -12.78598000  1.34818000  5.11956000
 -38.55372000 16.86001000 -5.11955000
 -14.33739000  9.83177000 -2.57142000
 -37.00230000  8.37644000  2.57144000
  -9.79451000  9.81849000  0.00057000
 -41.54519000  8.38970000 -0.00056000
 -15.83225000  5.67448000  5.12262000
 -35.50742000 12.53371000 -5.12261000
 -17.35616000  1.34499000  2.55773000
 -33.98353000 16.86320000 -2.55774000
 -12.76066000  1.34701000 -5.10576000
 -38.57902000 16.86117000  5.10576000
 -17.34343000  1.35458000 -2.51273000
 -33.99625000 16.85361000  2.51271000
 -14.33266000  9.79700000  2.56734000
 -37.00701000  8.41119000 -2.56733000
  -6.85879000  5.67842000  0.00114000
 -44.48090000 12.52975000 -0.00113000
  -8.36578000  1.36798000 -2.57325000
 -42.97390000 16.84020000  2.57325000
 -10.47570000  2.08080000  2.64621000
 -40.86400000 16.12737000 -2.64619000
 -14.78434000  6.48479000 -3.34097000
 -36.55535000 11.72339000  3.34096000
 -11.70267000  2.07003000  3.35402000
 -39.63704000 16.13815000 -3.35400000
 -14.36763000  7.63897000 -2.63366000
 -36.97208000 10.56921000  2.63366000
  -9.72438000  7.62481000  0.00160000
 -41.61532000 10.58337000 -0.00160000
 -14.79228000  6.45173000  3.35484000
 -36.54739000 11.75645000 -3.35483000
 -16.35790000  2.05417000  0.73755000
 -34.98178000 16.15403000 -0.73757000
 -11.66971000  2.06618000 -3.34021000
 -39.66999000 16.14197000  3.34019000
 -16.35641000  2.05548000 -0.67932000
 -34.98326000 16.15271000  0.67930000
 -14.37228000  7.60396000  2.64606000
 -36.96739000 10.60423000 -2.64604000
  -8.90521000  6.46941000  0.00167000
 -42.43448000 11.73876000 -0.00166000
 -10.44180000  2.07376000 -2.63400000
 -40.89790000 16.13442000  2.63400000
  -9.34466000  1.38531000  3.10707000
 -41.99505000 16.82286000 -3.10706000
 -15.49443000  6.57108000 -4.54672000
 -35.84525000 11.63709000  4.54670000
 -11.85037000  1.36489000  4.56095000
 -39.48933000 16.84329000 -4.56094000
 -14.64743000  8.93224000 -3.10286000
 -36.69229000  9.27596000  3.10289000
  -9.17785000  8.91975000  0.00043000
 -42.16184000  9.28844000 -0.00040000
 -15.50422000  6.55006000  4.56270000
 -35.83544000 11.65813000 -4.56269000
 -17.33692000  1.35879000  1.46804000
 -34.00277000 16.84941000 -1.46806000
 -11.82766000  1.36632000 -4.54472000
 -39.51202000 16.84185000  4.54471000
 -17.32608000  1.36698000 -1.42391000
 -34.01361000 16.84121000  1.42389000
 -14.64719000  8.90317000  3.10614000
 -36.69247000  9.30501000 -3.10613000
  -7.50233000  6.55803000  0.00077000
 -43.83738000 11.65016000 -0.00074000
  -9.31754000  1.37620000 -3.10407000
 -42.02214000 16.83199000  3.10407000
  -9.49719000  0.69557000  4.29426000
 -41.84251000 17.51262000 -4.29424000
 -15.76406000  7.84305000 -5.00566000
 -35.57564000 10.36513000  5.00568000
 -10.73288000  0.68727000  5.01145000
 -40.60685000 17.52090000 -5.01144000
 -15.34583000  9.00667000 -4.29142000
 -35.99386000  9.20151000  4.29143000
  -7.79791000  8.99930000 -0.00001000
 -43.54177000  9.20890000  0.00001000
 -15.76759000  7.83050000  5.01252000
 -35.57205000 10.37769000 -5.01249000
 -18.28828000  0.68397000  0.72597000
 -33.05139000 17.52422000 -0.72600000
 -10.71989000  0.68611000 -5.00455000
 -40.61977000 17.52207000  5.00455000
 -18.28492000  0.68628000 -0.70200000
 -33.05476000 17.52191000  0.70197000
 -15.34652000  8.99144000  4.29396000
 -35.99314000  9.21674000 -4.29394000
  -6.97128000  7.83444000  0.00020000
 -44.36841000 10.37375000 -0.00019000
  -9.48235000  0.69162000 -4.29188000
 -41.85733000 17.51658000  4.29188000
 -10.66875000  2.85385000  1.53945000
 -40.67096000 15.35432000 -1.53943000
 -14.36084000  5.40659000 -2.62980000
 -36.97885000 12.80158000  2.62978000
 -12.57492000  2.83632000  2.63524000
 -38.76479000 15.37186000 -2.63524000
 -13.70931000  7.20302000 -1.52580000
 -37.63040000 11.00515000  1.52580000
 -11.01692000  7.18688000  0.00420000
 -40.32278000 11.02129000 -0.00420000
 -14.36416000  5.37282000  2.63547000
 -36.97552000 12.83537000 -2.63546000
 -15.29403000  2.81069000  1.13037000
 -36.04566000 15.39750000 -1.13039000
 -12.54288000  2.82813000 -2.62993000
 -38.79681000 15.38003000  2.62994000
 -15.29600000  2.80974000 -1.07589000
 -36.04368000 15.39845000  1.07587000
 -13.71120000  7.16315000  1.53826000
 -37.62850000 11.04504000 -1.53826000
  -9.74704000  5.39439000  0.00416000
 -41.59267000 12.81378000 -0.00416000
 -10.63131000  2.84249000 -1.52717000
 -40.70838000 15.36569000  1.52718000
 -11.92979000  3.28966000  1.55767000
 -39.40991000 14.91851000 -1.55767000
 -13.72079000  5.86362000 -1.54781000
 -37.61890000 12.34454000  1.54779000
 -11.00089000  5.85230000  0.00527000
 -40.33881000 12.35588000 -0.00527000
 -13.72293000  5.82896000  1.55651000
 -37.61677000 12.37923000 -1.55651000
 -14.67662000  3.24964000  0.02506000
 -36.66306000 14.95855000 -0.02508000
 -11.89726000  3.28002000 -1.54926000
 -39.44243000 14.92815000  1.54927000
  -7.38941000  2.64197000  0.01290000
 -43.95029000 15.56621000 -0.01290000
 -15.54452000  2.63369000  4.70162000
 -35.79519000 15.57452000 -4.70162000
 -12.81842000 10.32990000  0.01261000
 -38.52127000  7.87829000 -0.01262000
 -42.93854000 18.19994000 -4.77111000
  -8.40118000  0.00822000  4.77112000
 -35.70972000  7.94442000  4.77602000
 -15.62996000 10.26376000 -4.77599000
 -44.10187000  7.94861000  0.00020000
  -7.23783000 10.25959000 -0.00019000
 -15.62612000 10.25503000  4.76959000
 -35.71353000  7.95316000 -4.76957000
 -19.24479000  0.00505000 -1.41963000
 -32.09487000 18.20310000  1.41960000
 -42.94590000 18.20578000  4.77775000
  -8.39377000  0.00242000 -4.77776000
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:  103526

 maximum and minimum number of plane-waves per node :      5754     5748

 maximum number of plane-waves:    103526
 maximum index in each direction: 
   IXMAX=   41   IYMAX=   41   IZMAX=   41
   IXMIN=  -35   IYMIN=  -35   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   146317. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      20530. kBytes
   fftplans  :      20249. kBytes
   grid      :      54883. kBytes
   one-center:         69. kBytes
   wavefun   :      20586. kBytes
 
     INWAV:  cpu time    2.3961: real time    2.4042
 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          531 (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    0.0040: real time    0.0060


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


    POTLOK:  cpu time    0.5720: real time    0.5727
    SETDIJ:  cpu time    0.0120: real time    0.0105
    TRIAL :  cpu time    5.7124: real time    5.7223
    CORREC:  cpu time    2.6562: real time    2.6577
    CHARGE:  cpu time    0.8681: real time    0.8680
    --------------------------------------------
      LOOP:  cpu time    9.8326: real time    9.8507

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1143729E+04  (-0.8064124E-09)
 number of electron     724.0000049 magnetization 
 augmentation part       95.9698125 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       372.86994182
  Ewald energy   TEWEN  =     72738.41470773
  -Hartree energ DENC   =   -111472.20805025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2799.91705303
  PAW double counting   =     73044.50966721   -74814.24031943
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8649.94191928
  atomic energy  EATOM  =     44836.95017326
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.72874591 eV

  energy without entropy =    -1143.72874591  energy(sigma->0) =    -1143.72874591


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




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


    POTLOK:  cpu time    0.5640: real time    0.5628
    SETDIJ:  cpu time    0.0080: real time    0.0097
    TRIAL :  cpu time    5.7444: real time    5.8437
    CORREC:  cpu time    2.6442: real time    2.6452
    CHARGE:  cpu time    0.8641: real time    0.8670
    --------------------------------------------
      LOOP:  cpu time    9.8246: real time    9.9372

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2910383E-08  (-0.6364348E-09)
 number of electron     724.0000049 magnetization 
 augmentation part       95.9698134 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       372.86994182
  Ewald energy   TEWEN  =     72738.41470773
  -Hartree energ DENC   =   -111472.20807720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2799.91705172
  PAW double counting   =     73044.51098621   -74814.24164361
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8649.94188583
  atomic energy  EATOM  =     44836.95017326
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.72874590 eV

  energy without entropy =    -1143.72874590  energy(sigma->0) =    -1143.72874590


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


  average scaling for gradient   1.0322


 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 -41.8930       2 -41.8930       3 -41.8816       4 -41.8816       5 -41.8962
       6 -41.8962       7 -41.9822       8 -41.9822       9 -73.2299      10 -73.2299
      11 -41.3132      12 -41.3132      13 -41.6479      14 -41.6481      15 -41.3173
      16 -41.3173      17 -41.3450      18 -41.3450      19 -41.3238      20 -41.3239
      21 -41.3229      22 -41.3230      23 -41.3242      24 -41.3243      25 -41.6463
      26 -41.6462      27 -41.6238      28 -41.6238      29 -41.3168      30 -41.3168
      31 -41.3258      32 -41.3261      33 -41.3426      34 -41.3426      35 -58.9060
      36 -58.9060      37 -58.8449      38 -58.8449      39 -58.9105      40 -58.9105
      41 -58.8775      42 -58.8775      43 -58.9073      44 -58.9073      45 -58.9143
      46 -58.9144      47 -58.8591      48 -58.8591      49 -58.8439      50 -58.8438
      51 -58.8245      52 -58.8244      53 -58.9090      54 -58.9090      55 -58.9082
      56 -58.9082      57 -58.8770      58 -58.8769      59 -58.1156      60 -58.1156
      61 -58.2252      62 -58.2252      63 -58.1213      64 -58.1213      65 -58.1314
      66 -58.1314      67 -58.1239      68 -58.1239      69 -58.1259      70 -58.1259
      71 -58.1197      72 -58.1197      73 -58.2243      74 -58.2242      75 -58.2080
      76 -58.2080      77 -58.1188      78 -58.1189      79 -58.1259      80 -58.1259
      81 -58.1311      82 -58.1310      83 -59.7596      84 -59.7596      85 -59.7909
      86 -59.7909      87 -59.7623      88 -59.7623      89 -59.7803      90 -59.7804
      91 -59.7617      92 -59.7617      93 -59.7667      94 -59.7667      95 -59.7616
      96 -59.7616      97 -59.7895      98 -59.7895      99 -59.7706     100 -59.7706
     101 -59.7628     102 -59.7629     103 -59.7633     104 -59.7633     105 -59.7799
     106 -59.7799     107 -73.7740     108 -73.7741     109 -73.7501     110 -73.7501
     111 -73.7760     112 -73.7760     113 -73.6609     114 -73.6610     115 -73.7731
     116 -73.7731     117 -73.7806     118 -73.7806     119 -73.6338     120 -73.6338
     121 -73.7469     122 -73.7469     123 -73.7187     124 -73.7187     125 -73.7775
     126 -73.7776     127 -73.7737     128 -73.7737     129 -73.6597     130 -73.6597
     131 -74.3798     132 -74.3798     133 -74.2523     134 -74.2524     135 -74.3405
     136 -74.3405     137 -74.3825     138 -74.3826     139 -74.1942     140 -74.1942
     141 -74.2518     142 -74.2518     143 -97.8704     144 -97.8704     145 -97.8389
     146 -97.8389     147 -97.8804     148 -97.8804     149 -81.1961     150 -81.1961
     151 -81.2522     152 -81.2522     153 -81.1968     154 -81.1968     155 -81.2007
     156 -81.2007     157 -81.2234     158 -81.2234     159 -81.2501     160 -81.2500
 
 
 
 E-fermi :  -3.5017     XC(G=0):  -2.7061     alpha+bet : -1.8542


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.2266      2.00000
      2     -27.2216      2.00000
      3     -27.1782      2.00000
      4     -27.1523      2.00000
      5     -27.1465      2.00000
      6     -27.1443      2.00000
      7     -26.6304      2.00000
      8     -26.6291      2.00000
      9     -26.5766      2.00000
     10     -26.5753      2.00000
     11     -26.5655      2.00000
     12     -26.5642      2.00000
     13     -26.4921      2.00000
     14     -26.4909      2.00000
     15     -26.4616      2.00000
     16     -26.4604      2.00000
     17     -26.4216      2.00000
     18     -26.4204      2.00000
     19     -26.3536      2.00000
     20     -26.3492      2.00000
     21     -26.3049      2.00000
     22     -26.2732      2.00000
     23     -26.2670      2.00000
     24     -26.2646      2.00000
     25     -21.4550      2.00000
     26     -21.4523      2.00000
     27     -21.4485      2.00000
     28     -21.4458      2.00000
     29     -21.3959      2.00000
     30     -21.3930      2.00000
     31     -21.3364      2.00000
     32     -21.3328      2.00000
     33     -21.3078      2.00000
     34     -21.3036      2.00000
     35     -21.2779      2.00000
     36     -21.2738      2.00000
     37     -21.1406      2.00000
     38     -21.1307      2.00000
     39     -21.1057      2.00000
     40     -21.0953      2.00000
     41     -21.0940      2.00000
     42     -21.0907      2.00000
     43     -20.5468      2.00000
     44     -20.5113      2.00000
     45     -20.5087      2.00000
     46     -20.4953      2.00000
     47     -20.4938      2.00000
     48     -20.4727      2.00000
     49     -19.0192      2.00000
     50     -18.9301      2.00000
     51     -18.9252      2.00000
     52     -18.9119      2.00000
     53     -18.8880      2.00000
     54     -18.8643      2.00000
     55     -18.6194      2.00000
     56     -18.6136      2.00000
     57     -18.5762      2.00000
     58     -18.5500      2.00000
     59     -18.5454      2.00000
     60     -18.5380      2.00000
     61     -18.0397      2.00000
     62     -17.9297      2.00000
     63     -17.9260      2.00000
     64     -17.9125      2.00000
     65     -17.8897      2.00000
     66     -17.8686      2.00000
     67     -17.6323      2.00000
     68     -17.6225      2.00000
     69     -17.5980      2.00000
     70     -17.5784      2.00000
     71     -17.5735      2.00000
     72     -17.5594      2.00000
     73     -17.4850      2.00000
     74     -17.4820      2.00000
     75     -17.4747      2.00000
     76     -17.4712      2.00000
     77     -17.4423      2.00000
     78     -17.4400      2.00000
     79     -15.8012      2.00000
     80     -15.7760      2.00000
     81     -15.7700      2.00000
     82     -15.7579      2.00000
     83     -15.7067      2.00000
     84     -15.6947      2.00000
     85     -15.6890      2.00000
     86     -15.6764      2.00000
     87     -15.6741      2.00000
     88     -15.6590      2.00000
     89     -15.6436      2.00000
     90     -15.6220      2.00000
     91     -15.4791      2.00000
     92     -15.4490      2.00000
     93     -15.4229      2.00000
     94     -15.4020      2.00000
     95     -15.3853      2.00000
     96     -15.3826      2.00000
     97     -14.3196      2.00000
     98     -14.3157      2.00000
     99     -14.2882      2.00000
    100     -14.1718      2.00000
    101     -14.1587      2.00000
    102     -14.1509      2.00000
    103     -14.1310      2.00000
    104     -14.1171      2.00000
    105     -14.0987      2.00000
    106     -14.0828      2.00000
    107     -14.0638      2.00000
    108     -14.0602      2.00000
    109     -14.0134      2.00000
    110     -13.8882      2.00000
    111     -13.8818      2.00000
    112     -13.8640      2.00000
    113     -13.8192      2.00000
    114     -13.7951      2.00000
    115     -13.3173      2.00000
    116     -13.3144      2.00000
    117     -13.2830      2.00000
    118     -13.2386      2.00000
    119     -13.1707      2.00000
    120     -13.1571      2.00000
    121     -13.1425      2.00000
    122     -13.1160      2.00000
    123     -13.1091      2.00000
    124     -13.0936      2.00000
    125     -13.0427      2.00000
    126     -13.0244      2.00000
    127     -12.7460      2.00000
    128     -12.3587      2.00000
    129     -12.3501      2.00000
    130     -12.3320      2.00000
    131     -12.2963      2.00000
    132     -12.2794      2.00000
    133     -11.8633      2.00000
    134     -11.3786      2.00000
    135     -11.3768      2.00000
    136     -11.3655      2.00000
    137     -11.2951      2.00000
    138     -11.2711      2.00000
    139     -11.2268      2.00000
    140     -11.1349      2.00000
    141     -11.1149      2.00000
    142     -11.1129      2.00000
    143     -11.0839      2.00000
    144     -11.0714      2.00000
    145     -11.0588      2.00000
    146     -11.0135      2.00000
    147     -11.0033      2.00000
    148     -10.9856      2.00000
    149     -10.9715      2.00000
    150     -10.9605      2.00000
    151     -10.9484      2.00000
    152     -10.9122      2.00000
    153     -10.9014      2.00000
    154     -10.7888      2.00000
    155     -10.7871      2.00000
    156     -10.7680      2.00000
    157     -10.7116      2.00000
    158     -10.7096      2.00000
    159     -10.7018      2.00000
    160     -10.6639      2.00000
    161     -10.6567      2.00000
    162     -10.6317      2.00000
    163     -10.6272      2.00000
    164     -10.6218      2.00000
    165     -10.6144      2.00000
    166     -10.4385      2.00000
    167     -10.4351      2.00000
    168     -10.4161      2.00000
    169     -10.2354      2.00000
    170     -10.2323      2.00000
    171     -10.2039      2.00000
    172     -10.1905      2.00000
    173     -10.1882      2.00000
    174     -10.1640      2.00000
    175     -10.1266      2.00000
    176     -10.1126      2.00000
    177     -10.1057      2.00000
    178     -10.1049      2.00000
    179     -10.1033      2.00000
    180     -10.1007      2.00000
    181     -10.0970      2.00000
    182     -10.0816      2.00000
    183     -10.0657      2.00000
    184     -10.0284      2.00000
    185     -10.0188      2.00000
    186     -10.0155      2.00000
    187      -9.9687      2.00000
    188      -9.9439      2.00000
    189      -9.9333      2.00000
    190      -9.9022      2.00000
    191      -9.8536      2.00000
    192      -9.8495      2.00000
    193      -9.8072      2.00000
    194      -9.7992      2.00000
    195      -9.7961      2.00000
    196      -9.7772      2.00000
    197      -9.6804      2.00000
    198      -9.6686      2.00000
    199      -9.6599      2.00000
    200      -9.6077      2.00000
    201      -9.5971      2.00000
    202      -9.5555      2.00000
    203      -9.5226      2.00000
    204      -9.5113      2.00000
    205      -9.4972      2.00000
    206      -9.4911      2.00000
    207      -9.4907      2.00000
    208      -9.4728      2.00000
    209      -9.4599      2.00000
    210      -9.4591      2.00000
    211      -9.4544      2.00000
    212      -9.4432      2.00000
    213      -9.4386      2.00000
    214      -9.4352      2.00000
    215      -9.4337      2.00000
    216      -9.4048      2.00000
    217      -9.3865      2.00000
    218      -9.3852      2.00000
    219      -9.3815      2.00000
    220      -9.3690      2.00000
    221      -9.3659      2.00000
    222      -9.3656      2.00000
    223      -9.3458      2.00000
    224      -9.3327      2.00000
    225      -9.3312      2.00000
    226      -9.3160      2.00000
    227      -9.2898      2.00000
    228      -9.2883      2.00000
    229      -9.2772      2.00000
    230      -9.2760      2.00000
    231      -9.2633      2.00000
    232      -9.2602      2.00000
    233      -9.2549      2.00000
    234      -9.2538      2.00000
    235      -9.2269      2.00000
    236      -9.1968      2.00000
    237      -9.1916      2.00000
    238      -9.1903      2.00000
    239      -9.1345      2.00000
    240      -9.1184      2.00000
    241      -9.1022      2.00000
    242      -9.0996      2.00000
    243      -9.0685      2.00000
    244      -9.0070      2.00000
    245      -9.0028      2.00000
    246      -9.0009      2.00000
    247      -8.8693      2.00000
    248      -8.8680      2.00000
    249      -8.6623      2.00000
    250      -8.5722      2.00000
    251      -8.5696      2.00000
    252      -8.3907      2.00000
    253      -8.3850      2.00000
    254      -8.3762      2.00000
    255      -8.3515      2.00000
    256      -8.3182      2.00000
    257      -8.2332      2.00000
    258      -8.2291      2.00000
    259      -8.2224      2.00000
    260      -8.1278      2.00000
    261      -8.1113      2.00000
    262      -8.0788      2.00000
    263      -8.0538      2.00000
    264      -8.0179      2.00000
    265      -7.8971      2.00000
    266      -7.8959      2.00000
    267      -7.8279      2.00000
    268      -7.7936      2.00000
    269      -7.6827      2.00000
    270      -7.6584      2.00000
    271      -7.4274      2.00000
    272      -7.4201      2.00000
    273      -7.4064      2.00000
    274      -7.3942      2.00000
    275      -7.2715      2.00000
    276      -7.2543      2.00000
    277      -7.2373      2.00000
    278      -7.2205      2.00000
    279      -7.1955      2.00000
    280      -7.1860      2.00000
    281      -7.1645      2.00000
    282      -7.1288      2.00000
    283      -7.1249      2.00000
    284      -7.0962      2.00000
    285      -7.0786      2.00000
    286      -7.0757      2.00000
    287      -7.0451      2.00000
    288      -7.0288      2.00000
    289      -7.0213      2.00000
    290      -6.9450      2.00000
    291      -6.9431      2.00000
    292      -6.9415      2.00000
    293      -6.9231      2.00000
    294      -6.8388      2.00000
    295      -6.8265      2.00000
    296      -6.7749      2.00000
    297      -6.7589      2.00000
    298      -6.7475      2.00000
    299      -6.7111      2.00000
    300      -6.6824      2.00000
    301      -6.6157      2.00000
    302      -6.6032      2.00000
    303      -6.5576      2.00000
    304      -6.5485      2.00000
    305      -6.5213      2.00000
    306      -6.4409      2.00000
    307      -6.1640      2.00000
    308      -6.1620      2.00000
    309      -6.0340      2.00000
    310      -6.0327      2.00000
    311      -6.0117      2.00000
    312      -6.0107      2.00000
    313      -5.9530      2.00000
    314      -5.9372      2.00000
    315      -5.9026      2.00000
    316      -5.8838      2.00000
    317      -5.7171      2.00000
    318      -5.6989      2.00000
    319      -5.6903      2.00000
    320      -5.5871      2.00000
    321      -5.5824      2.00000
    322      -5.5562      2.00000
    323      -5.4033      2.00000
    324      -5.3905      2.00000
    325      -5.2077      2.00000
    326      -5.2043      2.00000
    327      -5.1909      2.00000
    328      -5.1064      2.00000
    329      -5.1052      2.00000
    330      -5.1044      2.00000
    331      -5.1023      2.00000
    332      -5.1017      2.00000
    333      -5.0937      2.00000
    334      -5.0912      2.00000
    335      -5.0886      2.00000
    336      -5.0827      2.00000
    337      -5.0684      2.00000
    338      -5.0642      2.00000
    339      -5.0622      2.00000
    340      -5.0604      2.00000
    341      -4.8358      2.00000
    342      -4.8318      2.00000
    343      -4.5704      2.00000
    344      -4.5693      2.00000
    345      -4.5209      2.00000
    346      -4.5184      2.00000
    347      -4.5050      2.00000
    348      -4.5038      2.00000
    349      -4.4972      2.00000
    350      -4.4258      2.00000
    351      -4.3815      2.00000
    352      -4.3672      2.00000
    353      -4.1720      2.00000
    354      -4.1622      2.00000
    355      -4.1606      2.00000
    356      -4.0805      2.00000
    357      -4.0782      2.00000
    358      -4.0723      2.00000
    359      -3.6116      2.00000
    360      -3.5997      2.00000
    361      -3.5768      2.00000
    362      -3.5647      2.00000
    363      -1.5400      0.00000
    364      -1.4795      0.00000
    365      -1.4701      0.00000
    366      -1.3653      0.00000
    367      -1.3193      0.00000
    368      -1.3094      0.00000
    369      -1.2508      0.00000
    370      -1.2356      0.00000
    371      -1.2295      0.00000
    372      -1.1274      0.00000
    373      -1.1063      0.00000
    374      -1.1002      0.00000
    375      -0.3028      0.00000
    376      -0.3010      0.00000
    377      -0.1117      0.00000
    378      -0.1087      0.00000
    379      -0.0754      0.00000
    380      -0.0631      0.00000
    381      -0.0582      0.00000
    382       0.0201      0.00000
    383       0.0259      0.00000
    384       0.0804      0.00000
    385       0.0920      0.00000
    386       0.1162      0.00000
    387       0.1558      0.00000
    388       0.1658      0.00000
    389       0.3322      0.00000
    390       0.3577      0.00000
    391       0.3614      0.00000
    392       0.4152      0.00000
    393       0.4426      0.00000
    394       0.4467      0.00000
    395       0.5466      0.00000
    396       0.7926      0.00000
    397       0.8040      0.00000
    398       0.8187      0.00000
    399       0.8369      0.00000
    400       0.9183      0.00000
    401       0.9210      0.00000
    402       1.0593      0.00000
    403       1.0848      0.00000
    404       1.0885      0.00000
    405       1.1267      0.00000
    406       1.1280      0.00000
    407       1.1838      0.00000
    408       1.2086      0.00000
    409       1.2121      0.00000
    410       1.2265      0.00000
    411       1.2654      0.00000
    412       1.2865      0.00000
    413       1.2868      0.00000
    414       1.2886      0.00000
    415       1.2911      0.00000
    416       1.2978      0.00000
    417       1.3235      0.00000
    418       1.3524      0.00000
    419       1.4196      0.00000
    420       1.6312      0.00000
    421       1.6318      0.00000
    422       1.6942      0.00000
    423       1.7016      0.00000
    424       1.7092      0.00000
    425       1.7451      0.00000
    426       1.7477      0.00000
    427       1.7627      0.00000
    428       1.7654      0.00000
    429       1.8413      0.00000
    430       1.8787      0.00000
    431       1.9752      0.00000
    432       1.9824      0.00000
    433       1.9844      0.00000
    434       1.9888      0.00000
    435       1.9939      0.00000
    436       2.0063      0.00000
    437       2.0074      0.00000
    438       2.0335      0.00000
    439       2.1291      0.00000
    440       2.1329      0.00000
    441       2.1815      0.00000
    442       2.1832      0.00000
    443       2.1848      0.00000
    444       2.2026      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
 
 pseudopotential strength for first ion, spin component:           1
-14.371   0.001   0.005   0.001   0.007 -14.480   0.001   0.005
  0.001 -14.386   0.001  -0.001  -0.001   0.001 -14.495   0.001
  0.005   0.001 -14.384   0.000   0.000   0.005   0.001 -14.492
  0.001  -0.001   0.000 -14.363   0.000   0.001  -0.000   0.000
  0.007  -0.001   0.000   0.000 -14.368   0.007  -0.001   0.001
-14.480   0.001   0.005   0.001   0.007 -14.529   0.001   0.005
  0.001 -14.495   0.001  -0.000  -0.001   0.001 -14.543   0.001
  0.005   0.001 -14.492   0.000   0.001   0.005   0.001 -14.540
  0.001  -0.000   0.000 -14.472   0.000   0.001  -0.000   0.000
  0.007  -0.001   0.001   0.000 -14.477   0.007  -0.001   0.001
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000
  0.002   0.001   0.001   0.000   0.003   0.002   0.001   0.001
  0.000   0.002   0.002   0.005  -0.000   0.000   0.002   0.002
  0.003   0.000   0.001   0.001   0.001   0.002   0.000   0.001
  0.004   0.002   0.001   0.000   0.003   0.003   0.002   0.001
  0.000   0.002   0.002   0.006  -0.000   0.000   0.001   0.002
  0.002   0.000   0.000   0.002   0.002   0.002   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  3.552   0.035   1.046   0.023   0.436  -1.590  -0.034  -1.051  -0.023  -0.381   0.309  -0.050   0.151   0.013   0.617  -0.036
  0.035   2.991   0.034   1.021  -0.003  -0.034  -0.995  -0.034  -0.982   0.003  -0.024   0.006   0.013   0.404   0.012  -0.002
  1.046   0.034   3.836   0.053   0.798  -1.051  -0.034  -1.845  -0.053  -0.725   0.314  -0.054   0.379   0.029   0.626  -0.073
  0.023   1.021   0.053   5.394  -0.025  -0.023  -0.983  -0.053  -3.335   0.022  -0.032   0.007   0.011   0.891   0.002  -0.002
  0.436  -0.003   0.798  -0.025   4.875  -0.380   0.003  -0.726   0.022  -2.885  -0.388   0.066   0.875  -0.008  -0.351  -0.164
 -1.590  -0.034  -1.051  -0.023  -0.380   1.624   0.034   1.056   0.024   0.327  -0.313   0.063  -0.140  -0.012  -0.598   0.035
 -0.034  -0.995  -0.034  -0.983   0.003   0.034   0.995   0.035   0.944  -0.002   0.025  -0.007  -0.013  -0.388  -0.011   0.003
 -1.051  -0.034  -1.845  -0.053  -0.726   1.056   0.035   1.848   0.054   0.654  -0.316   0.067  -0.361  -0.028  -0.606   0.079
 -0.023  -0.982  -0.053  -3.335   0.022   0.024   0.944   0.054   3.273  -0.018   0.033  -0.009  -0.011  -0.852  -0.003   0.002
 -0.381   0.003  -0.725   0.022  -2.885   0.327  -0.002   0.654  -0.018   2.891   0.393  -0.082  -0.839   0.007   0.345   0.178
  0.309  -0.024   0.314  -0.032  -0.388  -0.313   0.025  -0.316   0.033   0.393   2.842  -0.796   0.010  -0.015  -0.060  -0.007
 -0.050   0.006  -0.054   0.007   0.066   0.063  -0.007   0.067  -0.009  -0.082  -0.796   0.246  -0.013   0.004   0.046   0.003
  0.151   0.013   0.379   0.011   0.875  -0.140  -0.013  -0.361  -0.011  -0.839   0.010  -0.013   0.415   0.004  -0.037  -0.087
  0.013   0.404   0.029   0.891  -0.008  -0.012  -0.388  -0.028  -0.852   0.007  -0.015   0.004   0.004   0.397   0.005  -0.001
  0.617   0.012   0.626   0.002  -0.351  -0.598  -0.011  -0.606  -0.003   0.345  -0.060   0.046  -0.037   0.005   0.510   0.007
 -0.036  -0.002  -0.073  -0.002  -0.164   0.035   0.003   0.079   0.002   0.178  -0.007   0.003  -0.087  -0.001   0.007   0.020
 -0.002  -0.072  -0.004  -0.171   0.001   0.002   0.080   0.005   0.183  -0.001   0.004  -0.001  -0.001  -0.082  -0.001   0.000
 -0.108  -0.002  -0.109   0.000   0.054   0.121   0.002   0.123   0.000  -0.064   0.029  -0.012   0.007  -0.001  -0.106  -0.002


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.481   0.526   9.854  10.861
  2        0.481   0.526   9.854  10.861
  3        0.479   0.522   9.854  10.855
  4        0.479   0.522   9.854  10.855
  5        0.481   0.527   9.855  10.864
  6        0.481   0.527   9.855  10.864
  7        0.376   0.378   9.868  10.622
  8        0.376   0.378   9.868  10.622
  9        0.374   0.385   9.299  10.058
 10        0.374   0.385   9.299  10.058
 11        0.627   0.048   0.000   0.675
 12        0.627   0.048   0.000   0.675
 13        0.634   0.047   0.000   0.681
 14        0.634   0.047   0.000   0.681
 15        0.627   0.048   0.000   0.675
 16        0.627   0.048   0.000   0.675
 17        0.627   0.048   0.000   0.675
 18        0.627   0.048   0.000   0.675
 19        0.627   0.048   0.000   0.675
 20        0.627   0.048   0.000   0.675
 21        0.627   0.048   0.000   0.675
 22        0.627   0.048   0.000   0.675
 23        0.628   0.048   0.000   0.675
 24        0.628   0.048   0.000   0.675
 25        0.634   0.047   0.000   0.681
 26        0.634   0.047   0.000   0.681
 27        0.634   0.047   0.000   0.681
 28        0.634   0.047   0.000   0.681
 29        0.627   0.048   0.000   0.675
 30        0.627   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        0.627   0.048   0.000   0.675
 35        0.868   1.802   0.000   2.670
 36        0.868   1.802   0.000   2.670
 37        0.869   1.811   0.000   2.680
 38        0.869   1.811   0.000   2.680
 39        0.868   1.800   0.000   2.668
 40        0.868   1.800   0.000   2.668
 41        0.869   1.805   0.000   2.673
 42        0.869   1.805   0.000   2.673
 43        0.868   1.801   0.000   2.669
 44        0.868   1.801   0.000   2.669
 45        0.868   1.800   0.000   2.668
 46        0.868   1.800   0.000   2.668
 47        0.867   1.801   0.000   2.668
 48        0.867   1.801   0.000   2.668
 49        0.869   1.810   0.000   2.680
 50        0.869   1.810   0.000   2.680
 51        0.869   1.808   0.000   2.677
 52        0.869   1.808   0.000   2.677
 53        0.869   1.802   0.000   2.671
 54        0.869   1.802   0.000   2.671
 55        0.868   1.800   0.000   2.668
 56        0.868   1.800   0.000   2.668
 57        0.869   1.804   0.000   2.672
 58        0.869   1.804   0.000   2.672
 59        0.863   1.799   0.000   2.661
 60        0.863   1.799   0.000   2.661
 61        0.863   1.803   0.000   2.666
 62        0.863   1.804   0.000   2.666
 63        0.862   1.798   0.000   2.660
 64        0.862   1.798   0.000   2.660
 65        0.863   1.800   0.000   2.663
 66        0.863   1.800   0.000   2.663
 67        0.862   1.798   0.000   2.660
 68        0.862   1.798   0.000   2.660
 69        0.862   1.798   0.000   2.660
 70        0.862   1.798   0.000   2.660
 71        0.862   1.797   0.000   2.659
 72        0.862   1.797   0.000   2.659
 73        0.863   1.803   0.000   2.666
 74        0.863   1.803   0.000   2.666
 75        0.862   1.802   0.000   2.664
 76        0.862   1.802   0.000   2.664
 77        0.863   1.799   0.000   2.661
 78        0.863   1.799   0.000   2.661
 79        0.862   1.797   0.000   2.660
 80        0.862   1.798   0.000   2.660
 81        0.863   1.800   0.000   2.663
 82        0.863   1.800   0.000   2.663
 83        0.851   1.736   0.000   2.587
 84        0.851   1.736   0.000   2.587
 85        0.852   1.741   0.000   2.594
 86        0.852   1.741   0.000   2.594
 87        0.851   1.735   0.000   2.586
 88        0.851   1.735   0.000   2.586
 89        0.852   1.739   0.000   2.591
 90        0.852   1.739   0.000   2.591
 91        0.851   1.735   0.000   2.587
 92        0.851   1.735   0.000   2.587
 93        0.851   1.735   0.000   2.586
 94        0.851   1.735   0.000   2.586
 95        0.851   1.737   0.000   2.588
 96        0.851   1.737   0.000   2.588
 97        0.852   1.741   0.000   2.593
 98        0.852   1.741   0.000   2.593
 99        0.852   1.740   0.000   2.591
100        0.852   1.740   0.000   2.591
101        0.852   1.736   0.000   2.588
102        0.852   1.736   0.000   2.588
103        0.851   1.735   0.000   2.586
104        0.851   1.735   0.000   2.586
105        0.852   1.739   0.000   2.591
106        0.852   1.739   0.000   2.591
107        1.243   2.628   0.000   3.872
108        1.243   2.628   0.000   3.872
109        1.244   2.621   0.000   3.866
110        1.244   2.621   0.000   3.866
111        1.243   2.625   0.000   3.868
112        1.243   2.625   0.000   3.868
113        1.242   2.632   0.000   3.874
114        1.242   2.632   0.000   3.874
115        1.243   2.628   0.000   3.871
116        1.243   2.628   0.000   3.871
117        1.243   2.625   0.000   3.868
118        1.243   2.625   0.000   3.868
119        1.242   2.629   0.000   3.870
120        1.242   2.629   0.000   3.870
121        1.244   2.622   0.000   3.866
122        1.244   2.622   0.000   3.866
123        1.244   2.621   0.000   3.865
124        1.244   2.621   0.000   3.865
125        1.243   2.629   0.000   3.872
126        1.243   2.629   0.000   3.872
127        1.243   2.627   0.000   3.870
128        1.243   2.627   0.000   3.870
129        1.242   2.632   0.000   3.873
130        1.242   2.632   0.000   3.873
131        1.258   2.550   0.000   3.808
132        1.258   2.550   0.000   3.808
133        1.256   2.551   0.000   3.807
134        1.256   2.551   0.000   3.807
135        1.260   2.546   0.000   3.805
136        1.260   2.546   0.000   3.805
137        1.258   2.550   0.000   3.808
138        1.258   2.550   0.000   3.808
139        1.258   2.545   0.000   3.803
140        1.258   2.545   0.000   3.803
141        1.256   2.551   0.000   3.807
142        1.256   2.551   0.000   3.807
143        1.594   3.533   0.000   5.127
144        1.594   3.533   0.000   5.127
145        1.594   3.533   0.000   5.126
146        1.594   3.533   0.000   5.126
147        1.594   3.533   0.000   5.126
148        1.594   3.533   0.000   5.126
149        1.560   3.585   0.000   5.146
150        1.560   3.585   0.000   5.146
151        1.561   3.589   0.000   5.150
152        1.561   3.589   0.000   5.150
153        1.560   3.585   0.000   5.145
154        1.560   3.585   0.000   5.145
155        1.560   3.586   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   3.587   0.000   5.147
159        1.561   3.589   0.000   5.149
160        1.561   3.589   0.000   5.149
------------------------------------------------
tot      154.671 291.853  97.459 543.983
 
    FORLOC:  cpu time    0.3720: real time    0.3721
    FORNL :  cpu time    5.6163: real time    5.6152
    STRESS:  cpu time    8.0085: real time    8.0167
    FORCOR:  cpu time    0.7840: real time    0.7841
    OFIELD:  cpu time    0.0000: real time    0.0022

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)  -10.13884

 E6    (eV) :    -6.9043
 E8    (eV) :    -3.2345
 % E8        : 31.90
    FORVDW:  cpu time    1.0201: real time    1.0297

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   372.86994   372.86994   372.86994
  Ewald   24727.63794 25828.54092 22182.04243 -1033.26384  -976.48886 -1378.49044
  Hartree 37552.80722 38544.26545 35375.13542  -938.79685  -853.00036 -1204.68607
  E(xc)   -3153.69555 -3153.33713 -3155.13714    -0.30552    -0.50354    -0.70773
  Local  -70395.93527-72482.02632-65693.17236  1967.57900  1824.33795  2576.02750
  n-local  -880.29844  -879.86704  -880.84624    -0.37000    -0.08635    -0.13726
  augment   477.39162   477.02670   478.47390     0.39699     0.55796     0.77482
  Kinetic 11303.74738 11297.42890 11326.72520     3.07152     4.09151     5.66794
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -4.60272    -4.60795    -4.50556     0.00101     0.03327     0.04822
  -------------------------------------------------------------------------------------
  Total      -0.07788     0.29348     1.58561    -1.68769    -1.05842    -1.50302
  in kB      -0.01623     0.06115     0.33040    -0.35166    -0.22054    -0.31319
  external pressure =        0.13 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     7689.05
      direct lattice vectors                 reciprocal lattice vectors
   -19.252383667  0.000000000-10.967100000    -0.025970810 -0.018306788 -0.045590904
   -19.252383667  0.000000000 10.967100000    -0.025970810 -0.018306788  0.045590904
   -12.834922445 18.208182662  0.000000000     0.000000000  0.054920363  0.000000000

  length of vectors
    22.156975409 22.156975409 22.277189006     0.055571143  0.055571143  0.054920363


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.902E+03 0.306E+03 0.726E+01   0.903E+03 -.307E+03 -.757E+01   -.136E+01 0.729E+00 0.323E+00
   0.902E+03 -.306E+03 -.727E+01   -.903E+03 0.307E+03 0.758E+01   0.136E+01 -.729E+00 -.323E+00
   0.457E+03 0.319E+03 -.774E+03   -.458E+03 -.320E+03 0.775E+03   0.114E+01 0.859E+00 -.118E+01
   -.457E+03 -.319E+03 0.774E+03   0.458E+03 0.320E+03 -.775E+03   -.114E+01 -.860E+00 0.118E+01
   -.937E+01 -.952E+03 0.695E+01   0.917E+01 0.953E+03 -.728E+01   0.194E+00 -.143E+01 0.335E+00
   0.937E+01 0.952E+03 -.695E+01   -.917E+01 -.953E+03 0.727E+01   -.194E+00 0.143E+01 -.335E+00
   0.162E+02 0.116E+02 0.248E+02   -.162E+02 -.116E+02 -.249E+02   -.260E-01 -.408E-01 0.110E+00
   -.162E+02 -.116E+02 -.248E+02   0.162E+02 0.116E+02 0.249E+02   0.262E-01 0.408E-01 -.110E+00
   0.529E+03 0.371E+03 0.918E+03   -.528E+03 -.370E+03 -.915E+03   -.144E+01 -.102E+01 -.268E+01
   -.529E+03 -.371E+03 -.918E+03   0.528E+03 0.370E+03 0.915E+03   0.144E+01 0.102E+01 0.268E+01
   -.103E+03 0.237E+02 0.213E+02   0.108E+03 -.237E+02 -.242E+02   -.514E+01 -.193E-02 0.294E+01
   0.103E+03 -.237E+02 -.213E+02   -.108E+03 0.237E+02 0.242E+02   0.514E+01 0.187E-02 -.294E+01
   0.445E+02 0.707E+02 0.760E+02   -.463E+02 -.753E+02 -.790E+02   0.177E+01 0.466E+01 0.302E+01
   -.445E+02 -.707E+02 -.760E+02   0.463E+02 0.753E+02 0.790E+02   -.178E+01 -.466E+01 -.302E+01
   0.705E+02 0.245E+02 -.784E+02   -.756E+02 -.246E+02 0.815E+02   0.509E+01 0.736E-01 -.302E+01
   -.705E+02 -.245E+02 0.784E+02   0.756E+02 0.246E+02 -.815E+02   -.509E+01 -.737E-01 0.302E+01
   -.115E+02 -.105E+03 -.193E+02   0.132E+02 0.110E+03 0.222E+02   -.170E+01 -.486E+01 -.291E+01
   0.115E+02 0.105E+03 0.193E+02   -.132E+02 -.110E+03 -.222E+02   0.170E+01 0.486E+01 0.291E+01
   0.246E+02 -.105E+03 0.502E+00   -.279E+02 0.110E+03 -.500E+00   0.337E+01 -.487E+01 -.125E-02
   -.246E+02 0.105E+03 -.501E+00   0.279E+02 -.110E+03 0.499E+00   -.337E+01 0.487E+01 0.137E-02
   0.466E+02 0.583E+02 -.785E+02   -.484E+02 -.631E+02 0.815E+02   0.177E+01 0.477E+01 -.302E+01
   -.466E+02 -.583E+02 0.785E+02   0.484E+02 0.631E+02 -.815E+02   -.177E+01 -.477E+01 0.302E+01
   0.343E+02 0.243E+02 -.993E+02   -.344E+02 -.244E+02 0.105E+03   0.733E-01 0.529E-01 -.591E+01
   -.343E+02 -.243E+02 0.993E+02   0.344E+02 0.244E+02 -.105E+03   -.733E-01 -.528E-01 0.591E+01
   0.815E+02 0.183E+02 0.759E+02   -.865E+02 -.185E+02 -.789E+02   0.499E+01 0.118E+00 0.302E+01
   -.815E+02 -.183E+02 -.759E+02   0.865E+02 0.185E+02 0.789E+02   -.499E+01 -.118E+00 -.302E+01
   0.248E+02 0.176E+02 0.108E+03   -.249E+02 -.176E+02 -.114E+03   0.113E+00 0.806E-01 0.583E+01
   -.248E+02 -.176E+02 -.108E+03   0.249E+02 0.176E+02 0.114E+03   -.113E+00 -.806E-01 -.583E+01
   -.120E+02 -.105E+03 0.212E+02   0.137E+02 0.110E+03 -.241E+02   -.172E+01 -.484E+01 0.294E+01
   0.120E+02 0.105E+03 -.212E+02   -.137E+02 -.110E+03 0.241E+02   0.172E+01 0.484E+01 -.294E+01
   -.909E+02 0.583E+02 0.469E+00   0.944E+02 -.631E+02 -.466E+00   -.347E+01 0.479E+01 -.249E-02
   0.909E+02 -.583E+02 -.469E+00   -.944E+02 0.631E+02 0.465E+00   0.347E+01 -.479E+01 0.261E-02
   -.103E+03 0.243E+02 -.193E+02   0.108E+03 -.243E+02 0.223E+02   -.515E+01 0.245E-01 -.291E+01
   0.103E+03 -.243E+02 0.193E+02   -.108E+03 0.243E+02 -.223E+02   0.515E+01 -.245E-01 0.291E+01
   -.197E+03 0.152E+03 -.129E+03   0.198E+03 -.155E+03 0.133E+03   -.106E+01 0.238E+01 -.314E+01
   0.197E+03 -.152E+03 0.129E+03   -.198E+03 0.155E+03 -.133E+03   0.106E+01 -.238E+01 0.314E+01
   0.147E+03 -.383E+02 0.251E+03   -.148E+03 0.411E+02 -.253E+03   0.133E+01 -.278E+01 0.220E+01
   -.147E+03 0.383E+02 -.251E+03   0.148E+03 -.411E+02 0.253E+03   -.133E+01 0.278E+01 -.220E+01
   -.965E+01 0.154E+03 -.236E+03   0.118E+02 -.156E+03 0.238E+03   -.216E+01 0.236E+01 -.248E+01
   0.965E+01 -.154E+03 0.236E+03   -.118E+02 0.156E+03 -.238E+03   0.216E+01 -.236E+01 0.248E+01
   0.811E+02 -.230E+03 0.140E+03   -.829E+02 0.231E+03 -.144E+03   0.181E+01 -.175E+01 0.304E+01
   -.811E+02 0.230E+03 -.140E+03   0.829E+02 -.231E+03 0.144E+03   -.181E+01 0.175E+01 -.304E+01
   -.150E+03 -.237E+03 0.304E+01   0.154E+03 0.239E+03 -.305E+01   -.363E+01 -.179E+01 0.873E-02
   0.150E+03 0.237E+03 -.304E+01   -.154E+03 -.239E+03 0.304E+01   0.363E+01 0.179E+01 -.843E-02
   0.142E+03 -.602E+02 -.236E+03   -.144E+03 0.630E+02 0.239E+03   0.149E+01 -.282E+01 -.248E+01
   -.142E+03 0.602E+02 0.236E+03   0.144E+03 -.630E+02 -.239E+03   -.149E+01 0.282E+01 0.248E+01
   0.216E+03 0.153E+03 -.966E+02   -.219E+03 -.155E+03 0.960E+02   0.315E+01 0.224E+01 0.623E+00
   -.216E+03 -.153E+03 0.966E+02   0.219E+03 0.155E+03 -.960E+02   -.315E+01 -.224E+01 -.623E+00
   0.128E+02 0.152E+03 0.251E+03   -.106E+02 -.154E+03 -.253E+03   -.217E+01 0.219E+01 0.220E+01
   -.128E+02 -.152E+03 -.251E+03   0.106E+02 0.154E+03 0.253E+03   0.217E+01 -.219E+01 -.220E+01
   0.211E+03 0.149E+03 0.136E+03   -.214E+03 -.152E+03 -.135E+03   0.302E+01 0.215E+01 -.793E+00
   -.211E+03 -.149E+03 -.136E+03   0.214E+03 0.152E+03 0.135E+03   -.302E+01 -.215E+01 0.793E+00
   0.781E+02 -.236E+03 -.130E+03   -.800E+02 0.238E+03 0.133E+03   0.188E+01 -.179E+01 -.314E+01
   -.781E+02 0.236E+03 0.130E+03   0.800E+02 -.238E+03 -.133E+03   -.188E+01 0.179E+01 0.314E+01
   -.274E+03 -.614E+02 0.302E+01   0.277E+03 0.643E+02 -.303E+01   -.289E+01 -.283E+01 0.867E-02
   0.274E+03 0.614E+02 -.303E+01   -.277E+03 -.643E+02 0.303E+01   0.289E+01 0.283E+01 -.872E-02
   -.190E+03 0.153E+03 0.140E+03   0.191E+03 -.155E+03 -.143E+03   -.104E+01 0.230E+01 0.304E+01
   0.190E+03 -.153E+03 -.140E+03   -.191E+03 0.155E+03 0.143E+03   0.104E+01 -.230E+01 -.304E+01
   -.254E+03 0.789E+02 0.203E+02   0.257E+03 -.789E+02 -.221E+02   -.322E+01 0.232E-01 0.180E+01
   0.254E+03 -.789E+02 -.203E+02   -.257E+03 0.789E+02 0.221E+02   0.322E+01 -.229E-01 -.180E+01
   0.124E+03 0.142E+03 0.212E+03   -.125E+03 -.144E+03 -.213E+03   0.798E+00 0.236E+01 0.136E+01
   -.124E+03 -.142E+03 -.212E+03   0.125E+03 0.144E+03 0.213E+03   -.798E+00 -.236E+01 -.136E+01
   0.147E+03 0.815E+02 -.210E+03   -.150E+03 -.816E+02 0.212E+03   0.312E+01 0.837E-01 -.190E+01
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 -----------------------------------------------------------------------------------------------
   0.205E-02 0.653E-03 -.335E-02   -.114E-11 0.165E-12 -.512E-12   -.203E-02 -.644E-03 0.337E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -9.43321      3.38554      0.00874        -0.008962     -0.000342      0.007022
    -41.90648     14.82264     -0.00874         0.008811      0.000308     -0.006847
    -14.52619      3.35841      2.92106        -0.008898     -0.005118      0.004903
    -36.81350     14.84978     -2.92106         0.008794      0.005097     -0.004964
    -12.80243      8.15518      0.00896        -0.004814     -0.013886      0.006916
    -38.53727     10.05299     -0.00897         0.004797      0.014083     -0.006912
    -12.84107      4.54916     -0.01899         0.000329      0.000335      0.007191
    -38.49862     13.65902      0.01898        -0.000376     -0.000315     -0.007153
    -14.36277      3.47533     -2.62990        -0.010094     -0.005167      0.012599
    -36.97690     14.73286      2.62989         0.010053      0.005041     -0.012707
     -8.39675      1.38316      2.56919         0.000946      0.007799     -0.000686
    -42.94295     16.82502     -2.56917        -0.001076     -0.007823      0.000694
    -15.82398      5.69853     -5.10844        -0.000186      0.001790     -0.001831
    -35.51569     12.50962      5.10840         0.000408     -0.001100      0.002220
    -12.78598      1.34818      5.11956         0.001684     -0.003264      0.007246
    -38.55372     16.86001     -5.11955        -0.001726      0.003237     -0.007231
    -14.33739      9.83177     -2.57142         0.005487     -0.001951      0.000786
    -37.00230      8.37644      2.57144        -0.005675      0.001569     -0.000930
     -9.79451      9.81849      0.00057        -0.003578     -0.005568      0.000805
    -41.54519      8.38970     -0.00056         0.003698      0.005427     -0.000738
    -15.83225      5.67448      5.12262        -0.004697      0.005081      0.008170
    -35.50742     12.53371     -5.12261         0.004727     -0.005014     -0.008213
    -17.35616      1.34499      2.55773        -0.003069     -0.001651     -0.004037
    -33.98353     16.86320     -2.55774         0.003062      0.001670      0.003689
    -12.76066      1.34701     -5.10576         0.002084      0.000861      0.001734
    -38.57902     16.86117      5.10576        -0.002169     -0.000960     -0.001926
    -17.34343      1.35458     -2.51273         0.004733      0.003957      0.006013
    -33.99625     16.85361      2.51271        -0.004746     -0.003965     -0.006029
    -14.33266      9.79700      2.56734         0.008056     -0.007785     -0.000775
    -37.00701      8.41119     -2.56733        -0.008090      0.007609      0.000833
     -6.85879      5.67842      0.00114         0.001395      0.001210      0.000731
    -44.48090     12.52975     -0.00113        -0.001906     -0.000467     -0.000662
     -8.36578      1.36798     -2.57325         0.001992      0.004738     -0.001478
    -42.97390     16.84020      2.57325        -0.002016     -0.004682      0.001493
    -10.47570      2.08080      2.64621         0.013203      0.004000     -0.002698
    -40.86400     16.12737     -2.64619        -0.014070     -0.003592      0.002554
    -14.78434      6.48479     -3.34097         0.001208      0.009972     -0.010888
    -36.55535     11.72339      3.34096        -0.001362     -0.010211      0.010677
    -11.70267      2.07003      3.35402         0.007654      0.010772     -0.004357
    -39.63704     16.13815     -3.35400        -0.007409     -0.010468      0.003617
    -14.36763      7.63897     -2.63366         0.009801      0.008760      0.010445
    -36.97208     10.56921      2.63366        -0.009684     -0.008570     -0.010100
     -9.72438      7.62481      0.00160         0.007142      0.000389      0.002396
    -41.61532     10.58337     -0.00160        -0.006662     -0.000352     -0.002203
    -14.79228      6.45173      3.35484         0.009338      0.006165     -0.000677
    -36.54739     11.75645     -3.35483        -0.009378     -0.005655      0.000951
    -16.35790      2.05417      0.73755        -0.003586     -0.000704      0.013766
    -34.98178     16.15403     -0.73757         0.003209      0.000388     -0.013770
    -11.66971      2.06618     -3.34021         0.015002      0.003323     -0.005576
    -39.66999     16.14197      3.34019        -0.014601     -0.002260      0.007312
    -16.35641      2.05548     -0.67932         0.000477      0.002615      0.003007
    -34.98326     16.15271      0.67930        -0.001157     -0.002895     -0.003173
    -14.37228      7.60396      2.64606         0.006026      0.015039     -0.001062
    -36.96739     10.60423     -2.64604        -0.005963     -0.015507      0.000637
     -8.90521      6.46941      0.00167        -0.000202     -0.000621      0.002179
    -42.43448     11.73876     -0.00166        -0.000993      0.001023     -0.002197
    -10.44180      2.07376     -2.63400         0.010620      0.005620      0.009091
    -40.89790     16.13442      2.63400        -0.010046     -0.005947     -0.009216
     -9.34466      1.38531      3.10707         0.003574      0.001225      0.006901
    -41.99505     16.82286     -3.10706        -0.003036     -0.001250     -0.006718
    -15.49443      6.57108     -4.54672         0.004112     -0.007145      0.008383
    -35.84525     11.63709      4.54670        -0.004228      0.006742     -0.008290
    -11.85037      1.36489      4.56095        -0.010777      0.002631      0.002166
    -39.48933     16.84329     -4.56094         0.009867     -0.002488     -0.001948
    -14.64743      8.93224     -3.10286         0.000203      0.010442     -0.005922
    -36.69229      9.27596      3.10289         0.000126     -0.010936      0.005890
     -9.17785      8.91975      0.00043         0.005055      0.015054      0.000919
    -42.16184      9.28844     -0.00040        -0.005141     -0.015386     -0.001230
    -15.50422      6.55006      4.56270        -0.001867     -0.013175      0.006341
    -35.83544     11.65813     -4.56269         0.001780      0.013006     -0.006005
    -17.33692      1.35879      1.46804        -0.006240     -0.003058      0.006782
    -34.00277     16.84941     -1.46806         0.006426      0.003096     -0.006622
    -11.82766      1.36632     -4.54472        -0.003215      0.006122      0.004540
    -39.51202     16.84185      4.54471         0.003367     -0.006418     -0.004809
    -17.32608      1.36698     -1.42391        -0.005584     -0.004859      0.004034
    -34.01361     16.84121      1.42389         0.006237      0.005267     -0.004168
    -14.64719      8.90317      3.10614         0.001075      0.002679      0.005361
    -36.69247      9.30501     -3.10613        -0.001359     -0.002130     -0.004934
     -7.50233      6.55803      0.00077         0.013345     -0.007170      0.000391
    -43.83738     11.65016     -0.00074        -0.011915      0.006419     -0.000588
     -9.31754      1.37620     -3.10407         0.011006     -0.003652     -0.004895
    -42.02214     16.83199      3.10407        -0.011419      0.003948      0.005192
     -9.49719      0.69557      4.29426        -0.005032      0.011811     -0.002460
    -41.84251     17.51262     -4.29424         0.004270     -0.012125      0.002619
    -15.76406      7.84305     -5.00566         0.003147     -0.019804     -0.002563
    -35.57564     10.36513      5.00568        -0.002841      0.019672      0.002515
    -10.73288      0.68727      5.01145        -0.010841     -0.000963      0.008359
    -40.60685     17.52090     -5.01144         0.012284      0.000718     -0.008284
    -15.34583      9.00667     -4.29142         0.003314      0.001239     -0.003958
    -35.99386      9.20151      4.29143        -0.003330     -0.001155      0.004565
     -7.79791      8.99930     -0.00001        -0.017034      0.003935      0.000742
    -43.54177      9.20890      0.00001         0.016208     -0.004394     -0.000518
    -15.76759      7.83050      5.01252        -0.002544     -0.013739      0.004321
    -35.57205     10.37769     -5.01249         0.002388      0.013566     -0.004577
    -18.28828      0.68397      0.72597         0.005615      0.003302      0.004269
    -33.05139     17.52422     -0.72600        -0.006097     -0.003593     -0.003992
    -10.71989      0.68611     -5.00455        -0.017797      0.007275     -0.004228
    -40.61977     17.52207      5.00455         0.016863     -0.006960      0.004044
    -18.28492      0.68628     -0.70200         0.012856      0.010262     -0.004527
    -33.05476     17.52191      0.70197        -0.013018     -0.010518      0.004678
    -15.34652      8.99144      4.29396         0.007605     -0.007115     -0.001098
    -35.99314      9.21674     -4.29394        -0.007287      0.007535      0.000910
     -6.97128      7.83444      0.00020        -0.008121     -0.011167      0.000405
    -44.36841     10.37375     -0.00019         0.007742      0.011428     -0.000373
     -9.48235      0.69162     -4.29188        -0.004344      0.003771     -0.005759
    -41.85733     17.51658      4.29188         0.004968     -0.004282      0.005414
    -10.66875      2.85385      1.53945        -0.002845      0.011252     -0.002529
    -40.67096     15.35432     -1.53943         0.003435     -0.011270      0.002130
    -14.36084      5.40659     -2.62980         0.003775      0.010298      0.005961
    -36.97885     12.80158      2.62978        -0.003692     -0.009953     -0.006059
    -12.57492      2.83632      2.63524         0.004664      0.000509      0.008009
    -38.76479     15.37186     -2.63524        -0.004417     -0.000782     -0.007665
    -13.70931      7.20302     -1.52580         0.005061     -0.000073      0.003949
    -37.63040     11.00515      1.52580        -0.005039     -0.000194     -0.004045
    -11.01692      7.18688      0.00420        -0.001786     -0.006667      0.005537
    -40.32278     11.02129     -0.00420         0.001859      0.007142     -0.005554
    -14.36416      5.37282      2.63547        -0.000559      0.005919      0.005746
    -36.97552     12.83537     -2.63546         0.000563     -0.006222     -0.005945
    -15.29403      2.81069      1.13037         0.001658      0.002820      0.015440
    -36.04566     15.39750     -1.13039        -0.001249     -0.002485     -0.015262
    -12.54288      2.82813     -2.62993         0.010298      0.000551      0.005514
    -38.79681     15.38003      2.62994        -0.010377     -0.000650     -0.005770
    -15.29600      2.80974     -1.07589         0.005288      0.005916      0.009540
    -36.04368     15.39845      1.07587        -0.005180     -0.005900     -0.009545
    -13.71120      7.16315      1.53826         0.006583     -0.013752      0.000057
    -37.62850     11.04504     -1.53826        -0.006485      0.013701      0.000004
     -9.74704      5.39439      0.00416         0.000780     -0.001159      0.005910
    -41.59267     12.81378     -0.00416        -0.000199      0.001378     -0.005836
    -10.63131      2.84249     -1.52717         0.007714      0.005878      0.004617
    -40.70838     15.36569      1.52718        -0.007826     -0.006192     -0.005168
    -11.92979      3.28966      1.55767        -0.002158      0.006037      0.003106
    -39.40991     14.91851     -1.55767         0.002020     -0.006068     -0.002875
    -13.72079      5.86362     -1.54781         0.005299      0.001871      0.005637
    -37.61890     12.34454      1.54779        -0.005311     -0.001403     -0.005448
    -11.00089      5.85230      0.00527        -0.007045     -0.007355      0.005992
    -40.33881     12.35588     -0.00527         0.006914      0.007087     -0.006046
    -13.72293      5.82896      1.55651         0.004536     -0.006285      0.001286
    -37.61677     12.37923     -1.55651        -0.004449      0.006288     -0.001426
    -14.67662      3.24964      0.02506         0.005063      0.006691      0.011898
    -36.66306     14.95855     -0.02508        -0.005097     -0.006696     -0.011734
    -11.89726      3.28002     -1.54926         0.005217      0.006114      0.004537
    -39.44243     14.92815      1.54927        -0.005347     -0.006337     -0.004920
     -7.38941      2.64197      0.01290         0.013764      0.007126      0.012867
    -43.95029     15.56621     -0.01290        -0.013682     -0.007156     -0.012856
    -15.54452      2.63369      4.70162         0.008169      0.009772      0.025153
    -35.79519     15.57452     -4.70162        -0.008159     -0.009772     -0.025186
    -12.81842     10.32990      0.01261         0.008268      0.006075      0.013586
    -38.52127      7.87829     -0.01262        -0.008262     -0.006279     -0.013593
    -42.93854     18.19994     -4.77111         0.000008     -0.002919      0.005580
     -8.40118      0.00822      4.77112        -0.000033      0.003068     -0.005686
    -35.70972      7.94442      4.77602        -0.003416     -0.001708     -0.005606
    -15.62996     10.26376     -4.77599         0.002853      0.002061      0.004639
    -44.10187      7.94861      0.00020         0.002649     -0.005329      0.000071
     -7.23783     10.25959     -0.00019        -0.002178      0.005181     -0.000128
    -15.62612     10.25503      4.76959         0.002848     -0.002896     -0.005808
    -35.71353      7.95316     -4.76957        -0.002844      0.002660      0.005873
    -19.24479      0.00505     -1.41963        -0.001708     -0.000453     -0.002170
    -32.09487     18.20310      1.41960         0.002052      0.000787      0.002130
    -42.94590     18.20578      4.77775         0.000411     -0.001721     -0.002633
     -8.39377      0.00242     -4.77776        -0.000322      0.001796      0.002807
 -----------------------------------------------------------------------------------
    total drift:                                0.000023      0.000010      0.000025


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1153.86758510 eV

  energy  without entropy=    -1153.86758510  energy(sigma->0) =    -1153.86758510
 


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


    POTLOK:  cpu time    0.6040: real time    0.6046


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


 stress matrix after NEB project (eV)
     -0.07788     -1.68769     -1.50302
     -1.68769      0.29348     -1.05842
     -1.50302     -1.05842      1.58561
  FORCES: max atom, RMS     0.028220    0.011881
  FORCE total and by dimension    0.150288    0.025186
  Stress total and by dimension    3.880926    1.687685
 writing wavefunctions
     LOOP+:  cpu time   92.3898: real time   97.8714
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.481   0.526   9.854  10.861
  2        0.481   0.526   9.854  10.861
  3        0.479   0.522   9.854  10.855
  4        0.479   0.522   9.854  10.855
  5        0.481   0.527   9.855  10.864
  6        0.481   0.527   9.855  10.864
  7        0.376   0.378   9.868  10.622
  8        0.376   0.378   9.868  10.622
  9        0.374   0.385   9.299  10.058
 10        0.374   0.385   9.299  10.058
 11        0.627   0.048   0.000   0.675
 12        0.627   0.048   0.000   0.675
 13        0.634   0.047   0.000   0.681
 14        0.634   0.047   0.000   0.681
 15        0.627   0.048   0.000   0.675
 16        0.627   0.048   0.000   0.675
 17        0.627   0.048   0.000   0.675
 18        0.627   0.048   0.000   0.675
 19        0.627   0.048   0.000   0.675
 20        0.627   0.048   0.000   0.675
 21        0.627   0.048   0.000   0.675
 22        0.627   0.048   0.000   0.675
 23        0.628   0.048   0.000   0.675
 24        0.628   0.048   0.000   0.675
 25        0.634   0.047   0.000   0.681
 26        0.634   0.047   0.000   0.681
 27        0.634   0.047   0.000   0.681
 28        0.634   0.047   0.000   0.681
 29        0.627   0.048   0.000   0.675
 30        0.627   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        0.627   0.048   0.000   0.675
 35        0.868   1.802   0.000   2.670
 36        0.868   1.802   0.000   2.670
 37        0.869   1.811   0.000   2.680
 38        0.869   1.811   0.000   2.680
 39        0.868   1.800   0.000   2.668
 40        0.868   1.800   0.000   2.668
 41        0.869   1.805   0.000   2.673
 42        0.869   1.805   0.000   2.673
 43        0.868   1.801   0.000   2.669
 44        0.868   1.801   0.000   2.669
 45        0.868   1.800   0.000   2.668
 46        0.868   1.800   0.000   2.668
 47        0.867   1.801   0.000   2.668
 48        0.867   1.801   0.000   2.668
 49        0.869   1.810   0.000   2.680
 50        0.869   1.810   0.000   2.680
 51        0.869   1.808   0.000   2.677
 52        0.869   1.808   0.000   2.677
 53        0.869   1.802   0.000   2.671
 54        0.869   1.802   0.000   2.671
 55        0.868   1.800   0.000   2.668
 56        0.868   1.800   0.000   2.668
 57        0.869   1.804   0.000   2.672
 58        0.869   1.804   0.000   2.672
 59        0.863   1.799   0.000   2.661
 60        0.863   1.799   0.000   2.661
 61        0.863   1.803   0.000   2.666
 62        0.863   1.804   0.000   2.666
 63        0.862   1.798   0.000   2.660
 64        0.862   1.798   0.000   2.660
 65        0.863   1.800   0.000   2.663
 66        0.863   1.800   0.000   2.663
 67        0.862   1.798   0.000   2.660
 68        0.862   1.798   0.000   2.660
 69        0.862   1.798   0.000   2.660
 70        0.862   1.798   0.000   2.660
 71        0.862   1.797   0.000   2.659
 72        0.862   1.797   0.000   2.659
 73        0.863   1.803   0.000   2.666
 74        0.863   1.803   0.000   2.666
 75        0.862   1.802   0.000   2.664
 76        0.862   1.802   0.000   2.664
 77        0.863   1.799   0.000   2.661
 78        0.863   1.799   0.000   2.661
 79        0.862   1.797   0.000   2.660
 80        0.862   1.798   0.000   2.660
 81        0.863   1.800   0.000   2.663
 82        0.863   1.800   0.000   2.663
 83        0.851   1.736   0.000   2.587
 84        0.851   1.736   0.000   2.587
 85        0.852   1.741   0.000   2.594
 86        0.852   1.741   0.000   2.594
 87        0.851   1.735   0.000   2.586
 88        0.851   1.735   0.000   2.586
 89        0.852   1.739   0.000   2.591
 90        0.852   1.739   0.000   2.591
 91        0.851   1.735   0.000   2.587
 92        0.851   1.735   0.000   2.587
 93        0.851   1.735   0.000   2.586
 94        0.851   1.735   0.000   2.586
 95        0.851   1.737   0.000   2.588
 96        0.851   1.737   0.000   2.588
 97        0.852   1.741   0.000   2.593
 98        0.852   1.741   0.000   2.593
 99        0.852   1.740   0.000   2.591
100        0.852   1.740   0.000   2.591
101        0.852   1.736   0.000   2.588
102        0.852   1.736   0.000   2.588
103        0.851   1.735   0.000   2.586
104        0.851   1.735   0.000   2.586
105        0.852   1.739   0.000   2.591
106        0.852   1.739   0.000   2.591
107        1.243   2.628   0.000   3.872
108        1.243   2.628   0.000   3.872
109        1.244   2.621   0.000   3.866
110        1.244   2.621   0.000   3.866
111        1.243   2.625   0.000   3.868
112        1.243   2.625   0.000   3.868
113        1.242   2.632   0.000   3.874
114        1.242   2.632   0.000   3.874
115        1.243   2.628   0.000   3.871
116        1.243   2.628   0.000   3.871
117        1.243   2.625   0.000   3.868
118        1.243   2.625   0.000   3.868
119        1.242   2.629   0.000   3.870
120        1.242   2.629   0.000   3.870
121        1.244   2.622   0.000   3.866
122        1.244   2.622   0.000   3.866
123        1.244   2.621   0.000   3.865
124        1.244   2.621   0.000   3.865
125        1.243   2.629   0.000   3.872
126        1.243   2.629   0.000   3.872
127        1.243   2.627   0.000   3.870
128        1.243   2.627   0.000   3.870
129        1.242   2.632   0.000   3.873
130        1.242   2.632   0.000   3.873
131        1.258   2.550   0.000   3.808
132        1.258   2.550   0.000   3.808
133        1.256   2.551   0.000   3.807
134        1.256   2.551   0.000   3.807
135        1.260   2.546   0.000   3.805
136        1.260   2.546   0.000   3.805
137        1.258   2.550   0.000   3.808
138        1.258   2.550   0.000   3.808
139        1.258   2.545   0.000   3.803
140        1.258   2.545   0.000   3.803
141        1.256   2.551   0.000   3.807
142        1.256   2.551   0.000   3.807
143        1.594   3.533   0.000   5.127
144        1.594   3.533   0.000   5.127
145        1.594   3.533   0.000   5.126
146        1.594   3.533   0.000   5.126
147        1.594   3.533   0.000   5.126
148        1.594   3.533   0.000   5.126
149        1.560   3.585   0.000   5.146
150        1.560   3.585   0.000   5.146
151        1.561   3.589   0.000   5.150
152        1.561   3.589   0.000   5.150
153        1.560   3.585   0.000   5.145
154        1.560   3.585   0.000   5.145
155        1.560   3.586   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   3.587   0.000   5.147
159        1.561   3.589   0.000   5.149
160        1.561   3.589   0.000   5.149
------------------------------------------------
tot      154.671 291.853  97.459 543.983
 

 total amount of memory used by VASP on root node   146317. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      20530. kBytes
   fftplans  :      20249. kBytes
   grid      :      54883. kBytes
   one-center:         69. kBytes
   wavefun   :      20586. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      391.512
                            User time (sec):      205.701
                          System time (sec):      185.812
                         Elapsed time (sec):      413.971
  
                   Maximum memory used (kb):      338588.
                   Average memory used (kb):           0.
  
                          Minor page faults:        87191
                          Major page faults:            0
                 Voluntary context switches:         4447
