 vasp.5.4.1 24Jun15 (build Nov 04 2015 15:37:08) gamma-only                     
  
 executed on           IFC91_ompi date 2018.02.04  12:37:40
 running on   72 total cores
 distrk:  each k-point on   72 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  24 cores,    3 groups


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


 INCAR:
 POTCAR:    PAW_PBE Cu 22Jun2005                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   

 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      For optimal performance we recommend to set                            |
|        NCORE= 4 - approx SQRT( number of cores)                             |
|      NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).     |
|      This setting can  greatly improve the performance of VASP for DFT.     |
|      The default, NPAR=number of cores might be grossly inefficient         |
|      on modern multi-core architectures or massively parallel machines.     |
|      Do your own testing !!!!                                               |
|      Unfortunately you need to use the default for GW and RPA calculations. |
|      (for HF NCORE is supported but not extensively tested yet)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

 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 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 Cu 22Jun2005                  :
 energy of atom  1       EATOM=-1390.9808
 kinetic energy error for atom=    0.0037 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  3       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  4       EATOM= -264.5486
 kinetic energy error for atom=    0.0125 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  5       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Cu  H  C  N  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
 


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


 ion  position               nearest neighbor table
   1  0.500  0.500  0.000- 132 1.96 125 1.97 159 2.22 155 2.23 139 2.23 143 2.23
   2  1.000  0.999  0.000- 131 1.96 126 1.97 141 2.22 157 2.22 137 2.23 153 2.24
   3  1.000  0.500  0.500- 130 1.97 127 1.97 145 2.19 149 2.19 133 2.22 161 2.23
   4  0.500  1.000  0.500- 129 1.97 128 1.97 151 2.19 147 2.20 163 2.22 135 2.23
   5  0.834  0.666  0.206- 109 1.96 123 1.96 162 1.97 134 1.97
   6  0.666  0.834  0.206- 124 1.96 110 1.96 136 1.97 164 1.97
   7  0.834  0.834  0.705- 121 1.96 111 1.96 138 1.97 158 1.97
   8  0.666  0.666  0.706- 112 1.96 122 1.96 160 1.97 140 1.97
   9  0.166  0.166  0.295- 113 1.96 119 1.96 154 1.97 142 1.98
  10  0.334  0.334  0.295- 120 1.96 114 1.96 144 1.97 156 1.98
  11  0.173  0.327  0.784- 165 1.92 115 2.00 117 2.00 150 2.01 146 2.01
  12  0.328  0.172  0.785- 165 1.93 118 2.00 116 2.00 148 2.01 152 2.01
  13  0.799  0.477  0.122-  62 1.09
  14  0.688  0.413  0.108-  62 1.10
  15  0.745  0.464  0.013-  62 1.10
  16  0.701  0.023  0.122-  65 1.09
  17  0.812  0.087  0.108-  65 1.10
  18  0.755  0.036  0.012-  65 1.10
  19  0.024  0.798  0.623-  68 1.09
  20  0.087  0.687  0.608-  68 1.10
  21  0.037  0.745  0.513-  68 1.10
  22  0.476  0.702  0.623-  71 1.09
  23  0.413  0.813  0.609-  71 1.10
  24  0.463  0.755  0.513-  71 1.10
  25  0.201  0.977  0.378-  74 1.09
  26  0.312  0.913  0.392-  74 1.10
  27  0.255  0.964  0.487-  74 1.10
  28  0.299  0.523  0.378-  77 1.09
  29  0.188  0.587  0.392-  77 1.10
  30  0.245  0.536  0.487-  77 1.10
  31  0.976  0.298  0.877-  80 1.09
  32  0.912  0.187  0.892-  80 1.10
  33  0.962  0.245  0.987-  80 1.10
  34  0.525  0.203  0.878-  83 1.09
  35  0.588  0.313  0.892-  83 1.10
  36  0.539  0.255  0.988-  83 1.10
  37  0.202  0.523  0.878-  86 1.09
  38  0.312  0.587  0.892-  86 1.10
  39  0.255  0.537  0.988-  86 1.10
  40  0.298  0.976  0.878-  89 1.09
  41  0.188  0.912  0.892-  89 1.10
  42  0.245  0.962  0.988-  89 1.10
  43  0.976  0.202  0.377-  92 1.09
  44  0.913  0.313  0.392-  92 1.10
  45  0.963  0.255  0.487-  92 1.10
  46  0.524  0.298  0.377-  95 1.09
  47  0.587  0.187  0.391-  95 1.10
  48  0.537  0.245  0.487-  95 1.10
  49  0.799  0.023  0.622-  98 1.09
  50  0.688  0.087  0.608-  98 1.10
  51  0.746  0.036  0.513-  98 1.10
  52  0.701  0.477  0.623- 101 1.09
  53  0.812  0.413  0.608- 101 1.10
  54  0.755  0.464  0.513- 101 1.10
  55  0.024  0.702  0.123- 104 1.09
  56  0.087  0.813  0.109- 104 1.10
  57  0.037  0.755  0.013- 104 1.10
  58  0.476  0.798  0.123- 107 1.09
  59  0.413  0.687  0.109- 107 1.10
  60  0.463  0.745  0.013- 107 1.10
  61  0.677  0.566  0.099- 109 1.33 125 1.36  62 1.48
  62  0.731  0.475  0.085-  13 1.09  14 1.10  15 1.10  61 1.48
  63  0.880  0.542  0.343- 133 1.25 134 1.28 105 1.55
  64  0.823  0.934  0.099- 110 1.34 126 1.36  65 1.48
  65  0.769  0.025  0.085-  16 1.09  17 1.10  18 1.10  64 1.48
  66  0.621  0.958  0.342- 135 1.25 136 1.28 108 1.55
  67  0.934  0.677  0.599- 111 1.34 127 1.36  68 1.48
  68  0.026  0.730  0.585-  19 1.09  20 1.10  21 1.10  67 1.48
  69  0.959  0.879  0.842- 137 1.25 138 1.28  99 1.55
  70  0.566  0.823  0.599- 112 1.33 128 1.36  71 1.48
  71  0.474  0.770  0.585-  22 1.09  23 1.10  24 1.10  70 1.48
  72  0.541  0.621  0.842- 139 1.25 140 1.28 102 1.55
  73  0.323  0.066  0.401- 113 1.33 129 1.36  74 1.48
  74  0.269  0.975  0.415-  25 1.09  26 1.10  27 1.10  73 1.48
  75  0.120  0.042  0.158- 141 1.25 142 1.28  93 1.55
  76  0.177  0.434  0.401- 114 1.34 130 1.36  77 1.48
  77  0.231  0.525  0.415-  28 1.09  29 1.10  30 1.10  76 1.48
  78  0.379  0.458  0.158- 143 1.25 144 1.28  96 1.55
  79  0.065  0.176  0.902- 115 1.33 131 1.37  80 1.48
  80  0.974  0.230  0.915-  31 1.09  32 1.10  33 1.10  79 1.48
  81  0.040  0.380  0.656- 145 1.25 146 1.28  87 1.55
  82  0.436  0.324  0.902- 116 1.33 132 1.37  83 1.48
  83  0.527  0.270  0.916-  34 1.09  35 1.10  36 1.10  82 1.48
  84  0.460  0.119  0.657- 147 1.25 148 1.28  90 1.55
  85  0.324  0.435  0.902- 117 1.33 132 1.37  86 1.48
  86  0.269  0.526  0.916-  37 1.09  38 1.10  39 1.10  85 1.48
  87  0.119  0.459  0.656- 149 1.25 150 1.28  81 1.55
  88  0.176  0.065  0.902- 118 1.33 131 1.37  89 1.48
  89  0.231  0.974  0.916-  40 1.09  41 1.10  42 1.10  88 1.48
  90  0.381  0.040  0.657- 151 1.25 152 1.28  84 1.55
  91  0.065  0.324  0.401- 119 1.33 130 1.36  92 1.48
  92  0.974  0.270  0.415-  43 1.09  44 1.10  45 1.10  91 1.48
  93  0.041  0.121  0.158- 153 1.25 154 1.28  75 1.55
  94  0.435  0.176  0.401- 120 1.34 129 1.36  95 1.48
  95  0.526  0.230  0.415-  46 1.09  47 1.10  48 1.10  94 1.48
  96  0.459  0.380  0.158- 155 1.25 156 1.28  78 1.55
  97  0.677  0.934  0.599- 121 1.34 128 1.36  98 1.48
  98  0.731  0.025  0.585-  49 1.09  50 1.10  51 1.10  97 1.48
  99  0.880  0.958  0.842- 157 1.25 158 1.28  69 1.55
 100  0.823  0.566  0.599- 122 1.33 127 1.36 101 1.48
 101  0.769  0.475  0.585-  52 1.09  53 1.10  54 1.10 100 1.48
 102  0.621  0.542  0.843- 159 1.25 160 1.28  72 1.55
 103  0.934  0.823  0.099- 123 1.33 126 1.36 104 1.48
 104  0.026  0.770  0.085-  55 1.09  56 1.10  57 1.10 103 1.48
 105  0.959  0.621  0.342- 161 1.25 162 1.28  63 1.55
 106  0.565  0.677  0.099- 124 1.34 125 1.36 107 1.48
 107  0.474  0.730  0.085-  58 1.09  59 1.10  60 1.10 106 1.48
 108  0.541  0.879  0.342- 163 1.25 164 1.28  66 1.55
 109  0.712  0.643  0.142-  61 1.33 124 1.36   5 1.96
 110  0.788  0.857  0.142-  64 1.34 123 1.36   6 1.96
 111  0.857  0.712  0.642-  67 1.34 122 1.36   7 1.96
 112  0.643  0.788  0.642-  70 1.33 121 1.36   8 1.96
 113  0.288  0.143  0.358-  73 1.33 120 1.36   9 1.96
 114  0.212  0.357  0.358-  76 1.34 119 1.36  10 1.96
 115  0.142  0.211  0.859-  79 1.33 118 1.37  11 2.00
 116  0.359  0.289  0.859-  82 1.33 117 1.37  12 2.00
 117  0.289  0.358  0.859-  85 1.33 116 1.37  11 2.00
 118  0.212  0.141  0.860-  88 1.33 115 1.37  12 2.00
 119  0.142  0.288  0.358-  91 1.33 114 1.36   9 1.96
 120  0.358  0.212  0.358-  94 1.34 113 1.36  10 1.96
 121  0.712  0.857  0.642-  97 1.34 112 1.36   7 1.96
 122  0.788  0.643  0.642- 100 1.33 111 1.36   8 1.96
 123  0.857  0.788  0.142- 103 1.33 110 1.36   5 1.96
 124  0.642  0.712  0.142- 106 1.34 109 1.36   6 1.96
 125  0.585  0.585  0.071- 106 1.36  61 1.36   1 1.97
 126  0.915  0.915  0.071-  64 1.36 103 1.36   2 1.97
 127  0.915  0.585  0.571-  67 1.36 100 1.36   3 1.97
 128  0.585  0.915  0.571-  97 1.36  70 1.36   4 1.97
 129  0.415  0.085  0.429-  94 1.36  73 1.36   4 1.97
 130  0.085  0.415  0.429-  76 1.36  91 1.36   3 1.97
 131  0.085  0.084  0.931-  88 1.37  79 1.37   2 1.96
 132  0.416  0.415  0.931-  82 1.37  85 1.37   1 1.96
 133  0.881  0.478  0.402-  63 1.25   3 2.22
 134  0.816  0.549  0.280-  63 1.28   5 1.97
 135  0.619  0.023  0.401-  66 1.25   4 2.23
 136  0.684  0.951  0.279-  66 1.28   6 1.97
 137  0.023  0.881  0.901-  69 1.25   2 2.23
 138  0.951  0.816  0.779-  69 1.28   7 1.97
 139  0.477  0.619  0.901-  72 1.25   1 2.23
 140  0.549  0.684  0.780-  72 1.28   8 1.97
 141  0.118  0.977  0.099-  75 1.25   2 2.22
 142  0.184  0.049  0.221-  75 1.28   9 1.98
 143  0.381  0.523  0.099-  78 1.25   1 2.23
 144  0.316  0.451  0.221-  78 1.28  10 1.97
 145  0.975  0.383  0.597-  81 1.25   3 2.19
 146  0.046  0.318  0.719-  81 1.28  11 2.01
 147  0.525  0.117  0.597-  84 1.25   4 2.20
 148  0.455  0.181  0.720-  84 1.28  12 2.01
 149  0.117  0.524  0.597-  87 1.25   3 2.19
 150  0.182  0.454  0.719-  87 1.28  11 2.01
 151  0.383  0.976  0.597-  90 1.25   4 2.19
 152  0.319  0.045  0.720-  90 1.28  12 2.01
 153  0.976  0.119  0.099-  93 1.25   2 2.24
 154  0.048  0.184  0.221-  93 1.28   9 1.97
 155  0.524  0.382  0.099-  96 1.25   1 2.23
 156  0.451  0.316  0.221-  96 1.28  10 1.98
 157  0.881  0.022  0.901-  99 1.25   2 2.22
 158  0.816  0.950  0.780-  99 1.28   7 1.97
 159  0.619  0.478  0.902- 102 1.25   1 2.22
 160  0.684  0.549  0.780- 102 1.28   8 1.97
 161  0.023  0.619  0.401- 105 1.25   3 2.23
 162  0.951  0.684  0.280- 105 1.28   5 1.97
 163  0.477  0.881  0.401- 108 1.25   4 2.22
 164  0.549  0.816  0.280- 108 1.28   6 1.97
 165  0.250  0.249  0.705-  11 1.92  12 1.93
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    432
   number of dos      NEDOS =    301   number of ions     NIONS =    165
   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=  13487
   dimension x,y,z NGX =   108 NGY =  108 NGZ =  112
   dimension x,y,z NGXF=   216 NGYF=  216 NGZF=  224
   support grid    NGXF=   216 NGYF=  216 NGZF=  224
   ions per type =              12  48  48  24  33
 NGX,Y,Z   is equivalent  to a cutoff of  12.96, 12.93, 12.57 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.92, 25.87, 25.15 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   103 NGY =  103 NGZ =  110
 SYSTEM =  unknown system                          
 POSCAR =  Cu  H  C  N  O                          

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  25.76 25.81 27.53*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    500;   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
 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=  -0.439E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  63.55  1.00 12.01 14.00 16.00
  Ionic Valenz
   ZVAL   =  11.00  1.00  4.00  5.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00
   NELECT =     690.0000    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 =  0.58E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      17.26       116.45
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.020652  1.928752 14.173597  1.041730
  Thomas-Fermi vector in A             =   2.154233
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =    0.100 relaxation time in fs

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field



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


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           87
 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 :     2847.35
      direct lattice vectors                 reciprocal lattice vectors
    13.852600000  0.000000000  0.000000000     0.072188614 -0.000017261  0.000022064
     0.003319255 13.881699603  0.000000000     0.000000000  0.072037289 -0.000064127
    -0.004522541  0.013181056 14.806993443     0.000000000  0.000000000  0.067535655

  length of vectors
    13.852600000 13.881700000 14.807000000     0.072188620  0.072037317  0.067535655


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     2847.35
      direct lattice vectors                 reciprocal lattice vectors
    13.852600000  0.000000000  0.000000000     0.072188614 -0.000017261  0.000022064
     0.003319255 13.881699603  0.000000000     0.000000000  0.072037289 -0.000064127
    -0.004522541  0.013181056 14.806993443     0.000000000  0.000000000  0.067535655

  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) 
   0.50038485  0.50023237  0.00034308
   0.99975119  0.99947398  0.00018370
   0.99963061  0.49968008  0.50004817
   0.49974321  0.99966221  0.49992526
   0.83421305  0.66600984  0.20571360
   0.66578206  0.83388264  0.20572306
   0.83416351  0.83365159  0.70548826
   0.66568446  0.66601132  0.70563076
   0.16558704  0.16607958  0.29459863
   0.33398961  0.33381191  0.29461889
   0.17282975  0.32680111  0.78409706
   0.32837377  0.17193283  0.78522896
   0.79901249  0.47693994  0.12237326
   0.68805191  0.41348256  0.10843592
   0.74506354  0.46400030  0.01268590
   0.70091427  0.02316945  0.12204301
   0.81200734  0.08656299  0.10838392
   0.75509909  0.03637131  0.01247586
   0.02385824  0.79807646  0.62303465
   0.08712667  0.68719823  0.60849558
   0.03688674  0.74504549  0.51302920
   0.47625343  0.70200882  0.62319809
   0.41293222  0.81283251  0.60869210
   0.46305779  0.75516225  0.51319939
   0.20116478  0.97688130  0.37760400
   0.31197475  0.91324433  0.39196343
   0.25468755  0.96403719  0.48746966
   0.29884501  0.52332668  0.37753309
   0.18798811  0.58690183  0.39185335
   0.24534851  0.53608534  0.48738996
   0.97627739  0.29752091  0.87733003
   0.91209310  0.18718084  0.89156857
   0.96193807  0.24469880  0.98738883
   0.52465435  0.20266257  0.87770823
   0.58839674  0.31324634  0.89206496
   0.53875736  0.25526554  0.98781566
   0.20152211  0.52269169  0.87785073
   0.31188550  0.58714806  0.89196028
   0.25451141  0.53704948  0.98781363
   0.29837591  0.97637328  0.87848556
   0.18776748  0.91231458  0.89242290
   0.24509091  0.96216188  0.98837418
   0.97584165  0.20227059  0.37708600
   0.91250177  0.31303286  0.39161630
   0.96315314  0.25535058  0.48705971
   0.52405002  0.29798172  0.37685098
   0.58744778  0.18719178  0.39146164
   0.53688762  0.24479440  0.48688412
   0.79929748  0.02297752  0.62233296
   0.68837933  0.08659762  0.60828757
   0.74559340  0.03643386  0.51256118
   0.70094511  0.47693761  0.62251328
   0.81187645  0.41342772  0.60849152
   0.75455292  0.46370989  0.51275568
   0.02405511  0.70178667  0.12276901
   0.08720192  0.81275701  0.10858788
   0.03694765  0.75542979  0.01294591
   0.47571479  0.79811336  0.12291152
   0.41261210  0.68713620  0.10861422
   0.46285658  0.74468679  0.01302965
   0.67681376  0.56598270  0.09925107
   0.73089219  0.47504132  0.08490583
   0.87955692  0.54193474  0.34252126
   0.82308717  0.93413738  0.09904239
   0.76909242  0.02513981  0.08472415
   0.62054547  0.95808998  0.34235985
   0.93440607  0.67659752  0.59907840
   0.02566969  0.73041251  0.58515525
   0.95866778  0.87896147  0.84218785
   0.56574264  0.82347280  0.59919254
   0.47440568  0.76973825  0.58530046
   0.54135682  0.62077815  0.84243908
   0.32325804  0.06581231  0.40082614
   0.26916407  0.97489189  0.41526526
   0.11995048  0.04170080  0.15795914
   0.17673080  0.43439537  0.40087949
   0.23087898  0.52526906  0.41518962
   0.37947336  0.45839333  0.15791119
   0.06483517  0.17580274  0.90198527
   0.97363287  0.22990732  0.91538232
   0.04009968  0.38034981  0.65611091
   0.43566374  0.32392191  0.90230201
   0.52704583  0.27017504  0.91580779
   0.46046775  0.11901943  0.65685246
   0.32385237  0.43474127  0.90222367
   0.26932181  0.52553500  0.91578416
   0.11929189  0.45934154  0.65615144
   0.17635150  0.06468476  0.90247490
   0.23052004  0.97374189  0.91628865
   0.38135644  0.04005998  0.65696051
   0.06542365  0.32365987  0.40064312
   0.97410668  0.26998432  0.41489449
   0.04084386  0.12070339  0.15794158
   0.43462788  0.17645744  0.40064042
   0.52588694  0.23024583  0.41472970
   0.45874814  0.37960104  0.15798346
   0.67708424  0.93420025  0.59879138
   0.73127435  0.02512104  0.58472505
   0.87950346  0.95782139  0.84220474
   0.82302532  0.56591446  0.59900614
   0.76895376  0.47492889  0.58491213
   0.62058831  0.54191021  0.84251675
   0.93437234  0.82331859  0.09928619
   0.02573454  0.76967938  0.08512599
   0.95856434  0.62075943  0.34246520
   0.56539015  0.67664841  0.09938952
   0.47404179  0.73032460  0.08522459
   0.54144999  0.87930560  0.34244427
   0.71216520  0.64277111  0.14220983
   0.78777971  0.85723344  0.14209434
   0.85741310  0.71192917  0.64206417
   0.64261501  0.78797885  0.64215940
   0.28778103  0.14264978  0.35798287
   0.21202610  0.35745125  0.35802407
   0.14177744  0.21096717  0.85934664
   0.35888854  0.28854903  0.85949521
   0.28889151  0.35797936  0.85942295
   0.21164175  0.14139613  0.85966878
   0.14233228  0.28811766  0.35787954
   0.35751375  0.21194040  0.35786941
   0.71233396  0.85728689  0.64189533
   0.78768322  0.64261853  0.64203108
   0.85744684  0.78787149  0.14222806
   0.64242958  0.71207162  0.14230033
   0.58504098  0.58532622  0.07110221
   0.91470874  0.91476448  0.07088137
   0.91471840  0.58535178  0.57069925
   0.58546511  0.91485545  0.57062293
   0.41512474  0.08503124  0.42878657
   0.08502674  0.41515865  0.42882237
   0.08456167  0.08431412  0.93062849
   0.41563249  0.41533617  0.93073655
   0.88116607  0.47752920  0.40156633
   0.81610542  0.54915493  0.27966110
   0.61903179  0.02250528  0.40121852
   0.68392419  0.95071330  0.27945849
   0.02314749  0.88057453  0.90120794
   0.95134830  0.81568661  0.77941616
   0.47691711  0.61910989  0.90147875
   0.54860856  0.68409091  0.77956609
   0.11808295  0.97703323  0.09924567
   0.18353486  0.04904672  0.22063156
   0.38125856  0.52315006  0.09923014
   0.31591695  0.45077427  0.22054579
   0.97530774  0.38311533  0.59691861
   0.04573921  0.31764150  0.71892177
   0.52480065  0.11696088  0.59738461
   0.45502548  0.18117641  0.72023602
   0.11670159  0.52401662  0.59696521
   0.18202043  0.45362257  0.71904131
   0.38327268  0.97583257  0.59748186
   0.31919190  0.04535567  0.72044808
   0.97602359  0.11887677  0.09926796
   0.04845566  0.18408566  0.22063696
   0.52362535  0.38164133  0.09935778
   0.45134911  0.31613790  0.22066330
   0.88113149  0.02218038  0.90119375
   0.81597177  0.95048125  0.77951679
   0.61911644  0.47758025  0.90163071
   0.68402128  0.54925640  0.77972750
   0.02310472  0.61909920  0.40139614
   0.95120292  0.68407585  0.27953750
   0.47693149  0.88096987  0.40139884
   0.54867362  0.81598972  0.27963070
   0.25034382  0.24908363  0.70524986
 
 position of ions in cartesian coordinates  (Angst):
   6.93329000  6.94408000  0.00508000
  13.85247000 13.87440000  0.00272000
  13.84688000  6.94300000  7.40421000
   6.92380000 13.88360000  7.40239000
  11.55730000  9.24806000  3.04600000
   9.22465000 11.57842000  3.04614000
  11.55491000 11.58180000 10.44616000
   9.22048000  9.25467000 10.44827000
   2.29303000  2.30935000  4.36212000
   4.62640000  4.63776000  4.36242000
   2.39168000  4.54689000 11.61012000
   4.54585000  2.39707000 11.62688000
  11.06943000  6.62235000  1.81198000
   9.53219000  5.74127000  1.60561000
  10.32255000  6.44128000  0.18784000
   9.70901000  0.32324000  1.80709000
  11.24821000  1.20307000  1.60484000
  10.46015000  0.50506000  0.18473000
   0.33033000 11.08687000  9.22527000
   1.20646000  9.54750000  9.00999000
   0.51113000 10.34926000  7.59642000
   6.59686000  9.75329000  9.22769000
   5.72013000 11.29152000  9.01290000
   6.41474000 10.48970000  7.59894000
   2.78819000 13.56575000  5.59118000
   4.32292000 12.68255000  5.80380000
   3.52908000 13.38890000  7.21796000
   4.13981000  7.26964000  5.59013000
   2.60430000  8.15236000  5.80217000
   3.39829000  7.44820000  7.21678000
  13.52100000  4.14166000 12.99062000
  12.63145000  2.61014000 13.20145000
  13.32169000  3.40985000 14.62026000
   7.26453000  2.82487000 12.99622000
   8.14783000  4.36015000 13.20880000
   7.45957000  3.55654000 14.62658000
   2.78937000  7.26742000 12.99833000
   4.31834000  8.16237000 13.20725000
   3.52296000  7.46818000 14.62655000
   4.13255000 13.56530000 13.00773000
   2.60006000 12.67624000 13.21410000
   3.39387000 13.36947000 14.63485000
  13.51691000  2.81283000  5.58351000
  12.63979000  4.35059000  5.79866000
  13.34082000  3.55112000  7.21189000
   7.25874000  4.14146000  5.58003000
   8.13653000  2.60370000  5.79637000
   7.43590000  3.40458000  7.20929000
  11.06961000  0.32717000  9.21488000
   9.53338000  1.21014000  9.00691000
  10.32621000  0.51252000  7.58949000
   9.70868000  6.62891000  9.21755000
  11.24522000  5.74710000  9.00993000
  10.45174000  6.44384000  7.59237000
   0.33500000  9.74361000  1.81784000
   1.21018000 11.28388000  1.60786000
   0.51427000 10.48682000  0.19169000
   6.59198000 11.08079000  1.81995000
   5.71754000  9.54005000  1.60825000
   6.41418000 10.33769000  0.19293000
   9.37706000  7.85811000  1.46961000
  10.12595000  6.59550000  1.25720000
  12.18440000  7.52749000  5.07171000
  11.40455000 12.96872000  1.46652000
  10.65363000  0.35010000  1.25451000
   8.59780000 13.30443000  5.06932000
  12.94349000  9.40022000  8.87055000
   0.35537000 10.14708000  8.66439000
  13.27915000 12.21258000 12.47027000
   7.83703000 11.43910000  8.87224000
   6.57166000 10.69299000  8.66654000
   7.49745000  8.62856000 12.47399000
   4.47637000  0.91887000  5.93503000
   3.72998000 13.53863000  6.14883000
   1.66105000  0.58096000  2.33890000
   2.44781000  6.03543000  5.93582000
   3.19814000  7.29710000  6.14771000
   5.25750000  6.36536000  2.33819000
   0.89464000  2.45233000 13.35569000
  13.48397000  3.20357000 13.55406000
   0.55378000  5.28855000  9.71503000
   6.03207000  4.50848000 13.36038000
   7.29771000  3.76256000 13.56036000
   6.37610000  1.66085000  9.72601000
   4.48356000  6.04684000 13.35922000
   3.72841000  7.30739000 13.56001000
   1.65106000  6.38509000  9.71563000
   2.43906000  0.90983000 13.36294000
   3.19239000 13.52927000 13.56748000
   5.27994000  0.56476000  9.72761000
   0.90555000  4.49823000  5.93232000
  13.49293000  3.75331000  6.14334000
   0.56548000  1.67765000  2.33864000
   6.01950000  2.45481000  5.93228000
   7.28379000  3.20167000  6.14090000
   6.35540000  5.27159000  2.33926000
   9.37977000 12.97618000  8.86630000
  10.12749000  0.35643000  8.65802000
  12.18278000 13.30729000 12.47052000
  11.40021000  7.86375000  8.86948000
  10.65094000  6.60053000  8.66079000
   8.59475000  7.53374000 12.47514000
  12.94577000 11.43037000  1.47013000
   0.35866000 10.68558000  1.26046000
  13.27912000  8.62171000  5.07088000
   7.83392000  9.39434000  1.47166000
   6.56875000 10.13927000  1.26192000
   7.50186000 12.21077000  5.07057000
   9.86683000  8.92463000  2.10570000
  10.91500000 11.90173000  2.10399000
  11.87686000  9.89125000  9.50704000
   8.90160000 10.94695000  9.50845000
   3.98537000  1.98494000  5.30065000
   2.93668000  4.96675000  5.30126000
   1.96080000  2.93991000 12.72434000
   4.96861000  4.01688000 12.72654000
   3.99920000  4.98069000 12.72547000
   2.92837000  1.97415000 12.72911000
   1.97101000  4.00428000  5.29912000
   4.95158000  2.94681000  5.29897000
   9.86762000 11.90906000  9.50454000
  10.91069000  8.92910000  9.50655000
  11.87984000 10.93887000  2.10597000
   8.90104000  9.88664000  2.10704000
   8.10596000  8.12626000  1.05281000
  12.67381000 12.69942000  1.04954000
  12.67059000  8.13320000  8.45034000
   8.11067000 12.70727000  8.44921000
   5.74890000  1.18603000  6.34904000
   1.17728000  5.76876000  6.34957000
   1.16747000  1.18269000 13.77981000
   5.75476000  5.77784000 13.78141000
  12.20621000  6.63421000  5.94599000
  11.30574000  7.62689000  4.14094000
   8.57346000  0.31770000  5.94084000
   9.47602000 13.20120000  4.13794000
   0.31950000 12.23575000 13.34418000
  13.17783000 11.33339000 11.54081000
   6.60452000  8.60618000 13.34819000
   7.59840000  9.50662000 11.54303000
   1.63855000 13.56419000  1.46953000
   2.54160000  0.68376000  3.26689000
   5.28271000  7.26352000  1.46930000
   4.37677000  6.26042000  3.26562000
  13.50912000  5.32616000  8.83857000
   0.63141000  4.41888000 10.64507000
   7.26754000  1.63149000  8.84547000
   6.30063000  2.52453000 10.66453000
   1.61566000  7.28211000  8.83926000
   2.51971000  6.30653000 10.64684000
   5.30986000 13.55409000  8.84691000
   4.41853000  0.63911000 10.66767000
  13.52041000  1.65152000  1.46986000
   0.67085000  2.55833000  3.26697000
   7.25439000  5.29914000  1.47119000
   6.25241000  4.39144000  3.26736000
  12.20196000  0.31978000 13.34397000
  11.30296000 13.20457000 11.54230000
   8.57388000  6.64151000 13.35044000
   9.47377000  7.63489000 11.54542000
   0.32030000  8.59944000  5.94347000
  13.17764000  9.49982000  4.13911000
   6.60785000 12.23465000  5.94351000
   7.60200000 11.33101000  4.14049000
   3.46555000  3.46700000 10.44263000
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   38344

 maximum and minimum number of plane-waves per node :      1607     1588

 maximum number of plane-waves:     38344
 maximum index in each direction: 
   IXMAX=   25   IYMAX=   25   IZMAX=   27
   IXMIN=  -25   IYMIN=  -25   IZMIN=    0

 NGX is ok and might be reduce to 102
 NGY is ok and might be reduce to 102
 NGZ is ok and might be reduce to 110

 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    84427. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :       5402. kBytes
   fftplans  :       6211. kBytes
   grid      :      20065. kBytes
   one-center:        108. kBytes
   wavefun   :      22641. kBytes
 
     INWAV:  cpu time    2.2717: real time    2.6484
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 51   NGY = 51   NGZ = 55
  (NGX  =216   NGY  =216   NGZ  =224)
  gives a total of 143055 points

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


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


 Maximum index for augmentation-charges          660 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.125
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0108: real time    0.0118


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


    POTLOK:  cpu time    0.4072: real time    0.4139
    SETDIJ:  cpu time    0.0407: real time    0.0675
    TRIAL :  cpu time    3.4294: real time    3.5268
    CORREC:  cpu time    1.2770: real time    1.2813
    CHARGE:  cpu time    0.2442: real time    0.2461
    --------------------------------------------
      LOOP:  cpu time    5.4079: real time    5.5460

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1073400E+04  (-0.1979878E-06)
 number of electron     689.9999967 magnetization       4.0000000
 augmentation part      115.8669402 magnetization       2.0489793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       771.08127018
  Ewald energy   TEWEN  =      4188.11200986
  -Hartree energ DENC   =    -45916.28812346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2755.97172194
  PAW double counting   =     64992.13183447   -66428.01433953
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6407.31929066
  atomic energy  EATOM  =     44970.92537342
  ---------------------------------------------------
  free energy    TOTEN  =     -1073.39954376 eV

  energy without entropy =    -1073.39954376  energy(sigma->0) =    -1073.39954376


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




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


    POTLOK:  cpu time    0.4033: real time    0.4075
    SETDIJ:  cpu time    0.0299: real time    0.0299
    TRIAL :  cpu time    3.4748: real time    3.4780
    CORREC:  cpu time    1.2651: real time    1.2669
    CHARGE:  cpu time    0.2405: real time    0.2405
    --------------------------------------------
      LOOP:  cpu time    5.4144: real time    5.4241

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1942390E-06  (-0.1490472E-06)
 number of electron     689.9999967 magnetization       4.0000000
 augmentation part      115.8669085 magnetization       2.0489862

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       771.08127018
  Ewald energy   TEWEN  =      4188.11200986
  -Hartree energ DENC   =    -45916.30321139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2755.97223185
  PAW double counting   =     64992.12437663   -66428.01402635
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6407.29756815
  atomic energy  EATOM  =     44970.92537342
  ---------------------------------------------------
  free energy    TOTEN  =     -1073.39954396 eV

  energy without entropy =    -1073.39954396  energy(sigma->0) =    -1073.39954396


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


  average scaling for gradient   0.9920


 average (electrostatic) potential at core
  the test charge radii are     0.9430  0.5201  0.6991  0.7089  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.5581       2 -72.5618       3 -72.6667       4 -72.6394       5 -73.0854
       6 -73.0680       7 -72.9830       8 -72.9879       9 -72.9664      10 -72.9614
      11 -73.4226      12 -73.4966      13 -38.7364      14 -38.5741      15 -38.6345
      16 -38.7365      17 -38.5687      18 -38.6389      19 -38.6867      20 -38.5245
      21 -38.6052      22 -38.6806      23 -38.5220      24 -38.6022      25 -38.6704
      26 -38.5248      27 -38.5670      28 -38.6743      29 -38.5246      30 -38.5665
      31 -38.6008      32 -38.4826      33 -38.5386      34 -38.6045      35 -38.4814
      36 -38.5474      37 -38.6014      38 -38.4771      39 -38.5429      40 -38.6078
      41 -38.4850      42 -38.5464      43 -38.6642      44 -38.5215      45 -38.5617
      46 -38.6722      47 -38.5257      48 -38.5674      49 -38.6915      50 -38.5272
      51 -38.6075      52 -38.6855      53 -38.5242      54 -38.6051      55 -38.7344
      56 -38.5720      57 -38.6369      58 -38.7333      59 -38.5731      60 -38.6343
      61 -57.4580      62 -55.3217      63 -58.6023      64 -57.4608      65 -55.3214
      66 -58.5897      67 -57.4072      68 -55.2760      69 -58.5593      70 -57.4008
      71 -55.2714      72 -58.5263      73 -57.3694      74 -55.2586      75 -58.5225
      76 -57.3747      77 -55.2604      78 -58.5488      79 -57.2943      80 -55.2114
      81 -58.4522      82 -57.2984      83 -55.2130      84 -58.4596      85 -57.2911
      86 -55.2112      87 -58.4488      88 -57.3004      89 -55.2145      90 -58.4673
      91 -57.3669      92 -55.2528      93 -58.5087      94 -57.3758      95 -55.2598
      96 -58.5498      97 -57.4091      98 -55.2806      99 -58.5645     100 -57.4014
     101 -55.2759     102 -58.5318     103 -57.4587     104 -55.3211     105 -58.5909
     106 -57.4603     107 -55.3202     108 -58.5930     109 -71.6406     110 -71.6512
     111 -71.5917     112 -71.5685     113 -71.5346     114 -71.5562     115 -71.3517
     116 -71.3702     117 -71.3458     118 -71.3730     119 -71.5318     120 -71.5582
     121 -71.5924     122 -71.5679     123 -71.6412     124 -71.6508     125 -71.0179
     126 -71.0195     127 -70.9660     128 -70.9682     129 -70.9414     130 -70.9386
     131 -70.9386     132 -70.9359     133 -77.4062     134 -77.6003     135 -77.3834
     136 -77.5849     137 -77.3628     138 -77.5464     139 -77.3169     140 -77.5033
     141 -77.3272     142 -77.4964     143 -77.3550     144 -77.5332     145 -77.3195
     146 -77.4062     147 -77.3047     148 -77.4256     149 -77.3120     150 -77.4026
     151 -77.3260     152 -77.4336     153 -77.2888     154 -77.4843     155 -77.3576
     156 -77.5326     157 -77.3782     158 -77.5514     159 -77.3312     160 -77.5094
     161 -77.3768     162 -77.5899     163 -77.3906     164 -77.5879     165 -76.2816
 
 
 
 E-fermi :  -1.5905     XC(G=0):  -5.9784     alpha+bet : -4.4234


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.4036      1.00000
      2     -24.3469      1.00000
      3     -24.3065      1.00000
      4     -24.3033      1.00000
      5     -24.2922      1.00000
      6     -24.2902      1.00000
      7     -24.2769      1.00000
      8     -24.2633      1.00000
      9     -23.9315      1.00000
     10     -23.8977      1.00000
     11     -23.8602      1.00000
     12     -23.8598      1.00000
     13     -23.8275      1.00000
     14     -23.7909      1.00000
     15     -23.7444      1.00000
     16     -23.6788      1.00000
     17     -23.5497      1.00000
     18     -23.4854      1.00000
     19     -23.4599      1.00000
     20     -23.4514      1.00000
     21     -23.4487      1.00000
     22     -23.4318      1.00000
     23     -23.4154      1.00000
     24     -23.4016      1.00000
     25     -22.1616      1.00000
     26     -22.0871      1.00000
     27     -22.0554      1.00000
     28     -22.0519      1.00000
     29     -22.0388      1.00000
     30     -22.0367      1.00000
     31     -22.0052      1.00000
     32     -21.9904      1.00000
     33     -21.5185      1.00000
     34     -21.4303      1.00000
     35     -21.4181      1.00000
     36     -21.4147      1.00000
     37     -21.4069      1.00000
     38     -21.3965      1.00000
     39     -21.3569      1.00000
     40     -21.3412      1.00000
     41     -19.3921      1.00000
     42     -19.3646      1.00000
     43     -19.3599      1.00000
     44     -19.3209      1.00000
     45     -19.2457      1.00000
     46     -19.2440      1.00000
     47     -19.2020      1.00000
     48     -19.0628      1.00000
     49     -19.0258      1.00000
     50     -17.9306      1.00000
     51     -17.8887      1.00000
     52     -17.8850      1.00000
     53     -17.8523      1.00000
     54     -17.8431      1.00000
     55     -17.8074      1.00000
     56     -17.7860      1.00000
     57     -17.7468      1.00000
     58     -15.0877      1.00000
     59     -15.0780      1.00000
     60     -15.0514      1.00000
     61     -15.0414      1.00000
     62     -15.0214      1.00000
     63     -15.0123      1.00000
     64     -14.9685      1.00000
     65     -14.9610      1.00000
     66     -14.4020      1.00000
     67     -14.3558      1.00000
     68     -14.3542      1.00000
     69     -14.3294      1.00000
     70     -14.3088      1.00000
     71     -14.2817      1.00000
     72     -14.2568      1.00000
     73     -14.2146      1.00000
     74     -12.8417      1.00000
     75     -12.8253      1.00000
     76     -12.7643      1.00000
     77     -12.7580      1.00000
     78     -12.7385      1.00000
     79     -12.7326      1.00000
     80     -12.7019      1.00000
     81     -12.6828      1.00000
     82     -12.2549      1.00000
     83     -12.2441      1.00000
     84     -12.1582      1.00000
     85     -12.0437      1.00000
     86     -11.8737      1.00000
     87     -11.8664      1.00000
     88     -11.7725      1.00000
     89     -11.7001      1.00000
     90     -11.4913      1.00000
     91     -11.4694      1.00000
     92     -11.4381      1.00000
     93     -11.4343      1.00000
     94     -11.4126      1.00000
     95     -11.3832      1.00000
     96     -11.3569      1.00000
     97     -11.3065      1.00000
     98     -10.1217      1.00000
     99     -10.0128      1.00000
    100      -9.9575      1.00000
    101      -9.9469      1.00000
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    103      -9.8641      1.00000
    104      -9.8598      1.00000
    105      -9.8514      1.00000
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    107      -9.8031      1.00000
    108      -9.7786      1.00000
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    110      -9.7663      1.00000
    111      -9.7519      1.00000
    112      -9.6606      1.00000
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    114      -9.4292      1.00000
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    116      -9.2085      1.00000
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    118      -9.1620      1.00000
    119      -9.0745      1.00000
    120      -9.0634      1.00000
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    122      -8.9715      1.00000
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    125      -8.7837      1.00000
    126      -8.7770      1.00000
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    128      -8.6140      1.00000
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    133      -8.4580      1.00000
    134      -8.3879      1.00000
    135      -8.3693      1.00000
    136      -8.3524      1.00000
    137      -8.3420      1.00000
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    139      -8.2373      1.00000
    140      -8.2332      1.00000
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    143      -8.1861      1.00000
    144      -8.1550      1.00000
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    328      -2.9981      1.00000
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    344      -1.9704      1.00000
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    348      -1.2703      0.00000
    349      -1.2323      0.00000
    350      -1.0135      0.00000
    351      -0.9873      0.00000
    352      -0.9671      0.00000
    353       0.6562      0.00000
    354       0.7007      0.00000
    355       0.7401      0.00000
    356       0.7531      0.00000
    357       0.7690      0.00000
    358       0.7908      0.00000
    359       0.8692      0.00000
    360       0.8848      0.00000
    361       2.1264      0.00000
    362       2.1400      0.00000
    363       2.1656      0.00000
    364       2.2430      0.00000
    365       2.2935      0.00000
    366       2.3940      0.00000
    367       2.4110      0.00000
    368       2.4978      0.00000
    369       2.5235      0.00000
    370       2.5494      0.00000
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    380       2.9621      0.00000
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    382       3.0114      0.00000
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    385       3.1019      0.00000
    386       3.2282      0.00000
    387       3.2489      0.00000
    388       3.3041      0.00000
    389       3.4938      0.00000
    390       3.5685      0.00000
    391       3.5909      0.00000
    392       3.7021      0.00000
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    394       3.7879      0.00000
    395       3.8003      0.00000
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    400       4.1211      0.00000
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    429       5.5111      0.00000
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    431       5.6573      0.00000
    432       5.6909      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.3776      1.00000
      2     -24.3737      1.00000
      3     -24.3595      1.00000
      4     -24.3050      1.00000
      5     -24.2676      1.00000
      6     -24.2518      1.00000
      7     -24.1786      1.00000
      8     -24.1699      1.00000
      9     -23.9524      1.00000
     10     -23.8818      1.00000
     11     -23.8727      1.00000
     12     -23.8350      1.00000
     13     -23.8016      1.00000
     14     -23.7649      1.00000
     15     -23.6899      1.00000
     16     -23.6266      1.00000
     17     -23.5217      1.00000
     18     -23.5158      1.00000
     19     -23.5087      1.00000
     20     -23.4386      1.00000
     21     -23.4104      1.00000
     22     -23.3952      1.00000
     23     -23.3194      1.00000
     24     -23.3133      1.00000
     25     -22.1310      1.00000
     26     -22.1241      1.00000
     27     -22.1156      1.00000
     28     -22.0345      1.00000
     29     -22.0042      1.00000
     30     -21.9880      1.00000
     31     -21.8911      1.00000
     32     -21.8805      1.00000
     33     -21.4895      1.00000
     34     -21.4815      1.00000
     35     -21.4748      1.00000
     36     -21.3809      1.00000
     37     -21.3532      1.00000
     38     -21.3367      1.00000
     39     -21.2447      1.00000
     40     -21.2370      1.00000
     41     -19.4154      1.00000
     42     -19.3063      1.00000
     43     -19.2958      1.00000
     44     -19.2636      1.00000
     45     -19.1910      1.00000
     46     -19.1868      1.00000
     47     -19.1444      1.00000
     48     -19.0608      1.00000
     49     -17.9372      1.00000
     50     -17.8916      1.00000
     51     -17.8799      1.00000
     52     -17.8435      1.00000
     53     -17.8343      1.00000
     54     -17.7986      1.00000
     55     -17.7276      1.00000
     56     -17.6896      1.00000
     57     -17.6116      1.00000
     58     -15.0935      1.00000
     59     -15.0837      1.00000
     60     -15.0449      1.00000
     61     -15.0349      1.00000
     62     -15.0149      1.00000
     63     -15.0059      1.00000
     64     -14.9666      1.00000
     65     -14.9593      1.00000
     66     -14.4061      1.00000
     67     -14.3583      1.00000
     68     -14.3503      1.00000
     69     -14.3239      1.00000
     70     -14.3033      1.00000
     71     -14.2761      1.00000
     72     -14.2173      1.00000
     73     -14.1749      1.00000
     74     -12.8325      1.00000
     75     -12.8045      1.00000
     76     -12.7980      1.00000
     77     -12.7896      1.00000
     78     -12.7387      1.00000
     79     -12.7258      1.00000
     80     -12.6442      1.00000
     81     -12.6258      1.00000
     82     -12.2821      1.00000
     83     -12.2057      1.00000
     84     -12.1269      1.00000
     85     -11.9814      1.00000
     86     -11.8996      1.00000
     87     -11.8285      1.00000
     88     -11.7447      1.00000
     89     -11.6477      1.00000
     90     -11.5143      1.00000
     91     -11.4582      1.00000
     92     -11.4432      1.00000
     93     -11.4121      1.00000
     94     -11.3853      1.00000
     95     -11.3558      1.00000
     96     -11.3467      1.00000
     97     -11.2991      1.00000
     98     -10.1120      1.00000
     99     -10.0192      1.00000
    100      -9.9692      1.00000
    101      -9.9377      1.00000
    102      -9.9160      1.00000
    103      -9.9014      1.00000
    104      -9.8110      1.00000
    105      -9.7945      1.00000
    106      -9.7898      1.00000
    107      -9.7581      1.00000
    108      -9.7456      1.00000
    109      -9.7034      1.00000
    110      -9.6470      1.00000
    111      -9.6272      1.00000
    112      -9.6056      1.00000
    113      -9.5208      1.00000
    114      -9.4148      1.00000
    115      -9.2377      1.00000
    116      -9.2018      1.00000
    117      -9.1397      1.00000
    118      -9.1364      1.00000
    119      -9.0338      1.00000
    120      -9.0108      1.00000
    121      -8.9698      1.00000
    122      -8.9328      1.00000
    123      -8.9321      1.00000
    124      -8.8401      1.00000
    125      -8.7884      1.00000
    126      -8.7628      1.00000
    127      -8.6310      1.00000
    128      -8.6144      1.00000
    129      -8.5651      1.00000
    130      -8.5586      1.00000
    131      -8.5095      1.00000
    132      -8.4928      1.00000
    133      -8.4485      1.00000
    134      -8.3818      1.00000
    135      -8.3528      1.00000
    136      -8.3499      1.00000
    137      -8.3409      1.00000
    138      -8.2975      1.00000
    139      -8.2312      1.00000
    140      -8.2178      1.00000
    141      -8.1897      1.00000
    142      -8.1643      1.00000
    143      -8.1457      1.00000
    144      -8.1444      1.00000
    145      -8.0809      1.00000
    146      -8.0337      1.00000
    147      -7.9515      1.00000
    148      -7.9380      1.00000
    149      -7.8897      1.00000
    150      -7.8458      1.00000
    151      -7.8121      1.00000
    152      -7.7460      1.00000
    153      -7.7431      1.00000
    154      -7.3255      1.00000
    155      -7.2927      1.00000
    156      -7.2908      1.00000
    157      -7.2540      1.00000
    158      -7.2460      1.00000
    159      -7.2319      1.00000
    160      -7.2144      1.00000
    161      -7.2071      1.00000
    162      -7.1971      1.00000
    163      -7.1702      1.00000
    164      -7.1471      1.00000
    165      -7.1452      1.00000
    166      -7.1106      1.00000
    167      -7.0891      1.00000
    168      -7.0757      1.00000
    169      -7.0582      1.00000
    170      -6.9661      1.00000
    171      -6.9466      1.00000
    172      -6.9340      1.00000
    173      -6.8908      1.00000
    174      -6.8568      1.00000
    175      -6.8517      1.00000
    176      -6.8072      1.00000
    177      -6.7930      1.00000
    178      -6.7685      1.00000
    179      -6.7462      1.00000
    180      -6.7333      1.00000
    181      -6.7250      1.00000
    182      -6.7055      1.00000
    183      -6.6880      1.00000
    184      -6.6731      1.00000
    185      -6.6679      1.00000
    186      -6.5907      1.00000
    187      -6.5798      1.00000
    188      -6.5462      1.00000
    189      -6.5394      1.00000
    190      -6.5245      1.00000
    191      -6.5051      1.00000
    192      -6.4738      1.00000
    193      -6.4596      1.00000
    194      -6.4431      1.00000
    195      -6.4315      1.00000
    196      -6.3900      1.00000
    197      -6.3508      1.00000
    198      -6.3365      1.00000
    199      -6.3336      1.00000
    200      -6.2776      1.00000
    201      -6.2770      1.00000
    202      -6.2436      1.00000
    203      -6.2105      1.00000
    204      -6.1983      1.00000
    205      -6.1817      1.00000
    206      -6.1746      1.00000
    207      -6.1664      1.00000
    208      -6.1529      1.00000
    209      -6.1462      1.00000
    210      -6.1135      1.00000
    211      -6.0869      1.00000
    212      -6.0858      1.00000
    213      -6.0637      1.00000
    214      -6.0372      1.00000
    215      -6.0087      1.00000
    216      -6.0065      1.00000
    217      -5.9986      1.00000
    218      -5.9881      1.00000
    219      -5.9495      1.00000
    220      -5.8675      1.00000
    221      -5.8358      1.00000
    222      -5.8303      1.00000
    223      -5.7143      1.00000
    224      -5.6724      1.00000
    225      -5.6265      1.00000
    226      -5.5908      1.00000
    227      -5.4676      1.00000
    228      -5.4115      1.00000
    229      -5.4039      1.00000
    230      -5.3749      1.00000
    231      -5.3325      1.00000
    232      -5.3253      1.00000
    233      -5.3032      1.00000
    234      -5.2611      1.00000
    235      -5.2152      1.00000
    236      -5.2129      1.00000
    237      -5.1913      1.00000
    238      -5.1545      1.00000
    239      -5.1421      1.00000
    240      -5.1255      1.00000
    241      -5.1067      1.00000
    242      -5.0840      1.00000
    243      -5.0821      1.00000
    244      -5.0436      1.00000
    245      -4.9944      1.00000
    246      -4.9725      1.00000
    247      -4.9476      1.00000
    248      -4.8896      1.00000
    249      -4.8545      1.00000
    250      -4.7698      1.00000
    251      -4.7550      1.00000
    252      -4.7363      1.00000
    253      -4.6881      1.00000
    254      -4.6748      1.00000
    255      -4.6575      1.00000
    256      -4.6464      1.00000
    257      -4.6120      1.00000
    258      -4.5794      1.00000
    259      -4.5619      1.00000
    260      -4.5583      1.00000
    261      -4.5331      1.00000
    262      -4.5068      1.00000
    263      -4.4984      1.00000
    264      -4.4927      1.00000
    265      -4.4843      1.00000
    266      -4.4507      1.00000
    267      -4.4307      1.00000
    268      -4.4003      1.00000
    269      -4.3751      1.00000
    270      -4.3669      1.00000
    271      -4.3355      1.00000
    272      -4.2690      1.00000
    273      -4.2464      1.00000
    274      -4.2174      1.00000
    275      -4.1805      1.00000
    276      -4.1119      1.00000
    277      -4.0979      1.00000
    278      -4.0909      1.00000
    279      -4.0409      1.00000
    280      -4.0263      1.00000
    281      -3.9955      1.00000
    282      -3.9886      1.00000
    283      -3.9743      1.00000
    284      -3.9597      1.00000
    285      -3.9430      1.00000
    286      -3.9344      1.00000
    287      -3.9195      1.00000
    288      -3.8888      1.00000
    289      -3.8806      1.00000
    290      -3.8436      1.00000
    291      -3.8389      1.00000
    292      -3.7735      1.00000
    293      -3.7669      1.00000
    294      -3.7348      1.00000
    295      -3.7241      1.00000
    296      -3.6694      1.00000
    297      -3.6540      1.00000
    298      -3.6458      1.00000
    299      -3.6105      1.00000
    300      -3.5978      1.00000
    301      -3.5891      1.00000
    302      -3.5824      1.00000
    303      -3.5580      1.00000
    304      -3.5407      1.00000
    305      -3.5267      1.00000
    306      -3.5065      1.00000
    307      -3.4952      1.00000
    308      -3.4751      1.00000
    309      -3.4641      1.00000
    310      -3.4275      1.00000
    311      -3.4151      1.00000
    312      -3.4126      1.00000
    313      -3.3451      1.00000
    314      -3.3381      1.00000
    315      -3.3134      1.00000
    316      -3.2902      1.00000
    317      -3.2605      1.00000
    318      -3.1719      1.00000
    319      -3.1309      1.00000
    320      -3.0912      1.00000
    321      -3.0849      1.00000
    322      -3.0782      1.00000
    323      -3.0635      1.00000
    324      -3.0407      1.00000
    325      -3.0296      1.00000
    326      -3.0061      1.00000
    327      -2.9928      1.00000
    328      -2.9457      1.00000
    329      -2.9403      1.00000
    330      -2.9279      1.00000
    331      -2.8971      1.00000
    332      -2.8717      1.00000
    333      -2.8656      1.00000
    334      -2.6369      1.00000
    335      -2.5032      1.00000
    336      -2.4858      1.00000
    337      -2.1530      1.00000
    338      -2.1362      1.00000
    339      -2.0393      1.00000
    340      -1.8487      1.00000
    341      -1.8349      1.00000
    342      -1.8209      1.00000
    343      -1.7481      1.00000
    344      -1.4163      0.00000
    345      -1.3977      0.00000
    346      -1.3437      0.00000
    347      -1.2584      0.00000
    348      -1.2252      0.00000
    349      -1.1409      0.00000
    350      -1.0170      0.00000
    351      -0.9417      0.00000
    352      -0.8825      0.00000
    353       0.6639      0.00000
    354       0.7150      0.00000
    355       0.7244      0.00000
    356       0.7289      0.00000
    357       0.7702      0.00000
    358       0.7843      0.00000
    359       0.9386      0.00000
    360       0.9537      0.00000
    361       2.1277      0.00000
    362       2.1438      0.00000
    363       2.1676      0.00000
    364       2.2449      0.00000
    365       2.2984      0.00000
    366       2.4172      0.00000
    367       2.4931      0.00000
    368       2.4975      0.00000
    369       2.5290      0.00000
    370       2.5522      0.00000
    371       2.5955      0.00000
    372       2.7051      0.00000
    373       2.7099      0.00000
    374       2.7352      0.00000
    375       2.7416      0.00000
    376       2.7873      0.00000
    377       2.7934      0.00000
    378       2.8039      0.00000
    379       2.8539      0.00000
    380       2.9596      0.00000
    381       3.0114      0.00000
    382       3.0134      0.00000
    383       3.0203      0.00000
    384       3.0989      0.00000
    385       3.1089      0.00000
    386       3.2441      0.00000
    387       3.2710      0.00000
    388       3.3625      0.00000
    389       3.5083      0.00000
    390       3.5922      0.00000
    391       3.5985      0.00000
    392       3.7040      0.00000
    393       3.7631      0.00000
    394       3.8037      0.00000
    395       3.8139      0.00000
    396       3.9508      0.00000
    397       4.0295      0.00000
    398       4.1029      0.00000
    399       4.1228      0.00000
    400       4.1426      0.00000
    401       4.2336      0.00000
    402       4.2414      0.00000
    403       4.2581      0.00000
    404       4.2708      0.00000
    405       4.2842      0.00000
    406       4.3075      0.00000
    407       4.3158      0.00000
    408       4.3287      0.00000
    409       4.3372      0.00000
    410       4.3790      0.00000
    411       4.3923      0.00000
    412       4.4133      0.00000
    413       4.4358      0.00000
    414       4.6716      0.00000
    415       4.8017      0.00000
    416       4.8487      0.00000
    417       4.8701      0.00000
    418       5.1053      0.00000
    419       5.1165      0.00000
    420       5.1521      0.00000
    421       5.1637      0.00000
    422       5.1758      0.00000
    423       5.2215      0.00000
    424       5.3026      0.00000
    425       5.3555      0.00000
    426       5.3776      0.00000
    427       5.4407      0.00000
    428       5.4832      0.00000
    429       5.5079      0.00000
    430       5.6259      0.00000
    431       5.6735      0.00000
    432       5.7083      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -9.029  -0.010   0.163  -0.011  -0.000  -0.102   0.010  -0.124
 -0.010  -9.038  -0.079  -0.078   0.098   0.010  -0.095   0.060
  0.163  -0.079  -9.143  -0.078   0.001  -0.124   0.060  -0.017
 -0.011  -0.078  -0.078  -9.039  -0.097   0.010   0.061   0.059
 -0.000   0.098   0.001  -0.097  -9.093   0.000  -0.074  -0.001
 -0.102   0.010  -0.124   0.010   0.000   7.063  -0.018   0.089
  0.010  -0.095   0.060   0.061  -0.074  -0.018   7.054  -0.038
 -0.124   0.060  -0.017   0.059  -0.001   0.089  -0.038   7.013
  0.010   0.061   0.059  -0.094   0.073  -0.019  -0.055  -0.037
  0.000  -0.074  -0.001   0.073  -0.055  -0.000   0.050   0.001
  0.028   0.015   0.004   0.015   0.000  -0.020  -0.011  -0.003
  0.049   0.027   0.008   0.027   0.000  -0.036  -0.021  -0.006
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.001  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.001   0.000   0.000  -0.000  -0.000
 -0.001  -0.001   0.000   0.000   0.000   0.001   0.001  -0.000
  0.000  -0.001  -0.000  -0.001   0.000  -0.000   0.001   0.000
 -0.001   0.000   0.000  -0.001   0.000   0.001  -0.000  -0.000
 pseudopotential strength for first ion, spin component:           2
 -9.579  -0.254   0.232  -0.256   0.000   0.340   0.197  -0.184
 -0.254  -9.667   0.003  -0.353   0.095   0.197   0.407   0.000
  0.232   0.003  -9.504   0.004   0.001  -0.184   0.000   0.284
 -0.256  -0.353   0.004  -9.671  -0.092   0.199   0.273  -0.000
  0.000   0.095   0.001  -0.092  -9.443  -0.000  -0.075  -0.001
  0.340   0.197  -0.184   0.199  -0.000   6.733  -0.146   0.137
  0.197   0.407   0.000   0.273  -0.075  -0.146   6.684  -0.002
 -0.184   0.000   0.284  -0.000  -0.001   0.137  -0.002   6.774
  0.199   0.273  -0.000   0.410   0.074  -0.147  -0.201  -0.001
 -0.000  -0.075  -0.001   0.074   0.236   0.000   0.056   0.001
  0.080   0.046   0.011   0.045   0.000  -0.038  -0.023  -0.004
  0.146   0.084   0.019   0.083   0.001  -0.067  -0.042  -0.007
 -0.001   0.001   0.000  -0.000   0.001   0.001  -0.000  -0.000
 -0.000  -0.001   0.000  -0.001   0.000   0.000   0.001  -0.000
 -0.001  -0.000   0.000   0.001  -0.001   0.000   0.000  -0.000
 -0.001   0.001   0.001  -0.001   0.001   0.001  -0.001  -0.001
 -0.001  -0.001   0.000  -0.001  -0.000   0.001   0.001  -0.000
 -0.001  -0.001   0.001   0.001  -0.001   0.001   0.001  -0.001
 total augmentation occupancy for first ion, spin component:           1
  1.839  -0.139   0.045  -0.139   0.000  -0.043   0.033  -0.006   0.033  -0.000   0.003  -0.022  -0.003  -0.003  -0.003   0.001
 -0.139   1.781   0.043  -0.153  -0.011   0.033  -0.045  -0.010   0.043  -0.008   0.060  -0.019  -0.002  -0.003  -0.004   0.000
  0.045   0.043   1.938   0.043  -0.000  -0.006  -0.010  -0.073  -0.010   0.000  -0.046   0.003   0.001   0.000   0.001  -0.000
 -0.139  -0.153   0.043   1.779   0.012   0.033   0.043  -0.010  -0.045   0.007   0.061  -0.019  -0.004  -0.004  -0.002   0.000
  0.000  -0.011  -0.000   0.012   1.948  -0.000  -0.008   0.000   0.007  -0.077  -0.000   0.000   0.001   0.000  -0.001  -0.000
 -0.043   0.033  -0.006   0.033  -0.000   0.037   0.025  -0.009   0.025  -0.000   0.129  -0.013  -0.001  -0.000  -0.001   0.000
  0.033  -0.045  -0.010   0.043  -0.008   0.025   0.049  -0.003   0.013   0.011   0.082  -0.009  -0.000   0.000   0.000   0.000
 -0.006  -0.010  -0.073  -0.010   0.000  -0.009  -0.003   0.015  -0.003   0.000   0.007  -0.000   0.000   0.000   0.001  -0.000
  0.033   0.043  -0.010  -0.045   0.007   0.025   0.013  -0.003   0.049  -0.012   0.081  -0.009   0.000   0.001  -0.001   0.000
 -0.000  -0.008   0.000   0.007  -0.077  -0.000   0.011   0.000  -0.012   0.021  -0.001   0.000  -0.000  -0.000   0.000   0.000
  0.003   0.060  -0.046   0.061  -0.000   0.129   0.082   0.007   0.081  -0.001   1.518  -0.196  -0.005  -0.003  -0.004   0.001
 -0.022  -0.019   0.003  -0.019   0.000  -0.013  -0.009  -0.000  -0.009   0.000  -0.196   0.033   0.001   0.000   0.000  -0.000
 -0.003  -0.002   0.001  -0.004   0.001  -0.001  -0.000   0.000   0.000  -0.000  -0.005   0.001   0.240   0.075   0.117  -0.024
 -0.003  -0.003   0.000  -0.004   0.000  -0.000   0.000   0.000   0.001  -0.000  -0.003   0.000   0.075   0.251   0.074  -0.007
 -0.003  -0.004   0.001  -0.002  -0.001  -0.001   0.000   0.001  -0.001   0.000  -0.004   0.000   0.117   0.074   0.239  -0.011
  0.001   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.001  -0.000  -0.024  -0.007  -0.011   0.003
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.007  -0.024  -0.007   0.001
  0.001   0.000  -0.000   0.001   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.011  -0.007  -0.023   0.001
 total augmentation occupancy for first ion, spin component:           2
 -0.098  -0.121   0.036  -0.122   0.000   0.042   0.039  -0.013   0.039  -0.000   0.074  -0.011  -0.000  -0.000  -0.001  -0.000
 -0.121  -0.145   0.044  -0.140  -0.005   0.039   0.055  -0.012   0.045  -0.000   0.073  -0.003   0.004  -0.000  -0.004   0.000
  0.036   0.044  -0.008   0.045  -0.000  -0.013  -0.013   0.013  -0.013   0.000  -0.015  -0.004   0.000   0.000   0.000   0.000
 -0.122  -0.140   0.045  -0.147   0.006   0.039   0.045  -0.012   0.055   0.000   0.073  -0.003  -0.004  -0.001   0.004  -0.000
  0.000  -0.005  -0.000   0.006   0.002  -0.000  -0.000   0.000   0.000   0.010  -0.000  -0.000   0.003  -0.000  -0.004   0.000
  0.042   0.039  -0.013   0.039  -0.000  -0.010  -0.011   0.003  -0.011   0.000  -0.017  -0.001  -0.000  -0.000  -0.000   0.000
  0.039   0.055  -0.013   0.045  -0.000  -0.011  -0.014   0.004  -0.012  -0.000  -0.019  -0.001  -0.001  -0.000   0.001   0.000
 -0.013  -0.012   0.013  -0.012   0.000   0.003   0.004  -0.002   0.004  -0.000   0.005   0.000  -0.000   0.000  -0.000  -0.000
  0.039   0.045  -0.013   0.055   0.000  -0.011  -0.012   0.004  -0.014   0.000  -0.019  -0.001   0.001  -0.000  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.010   0.000  -0.000  -0.000   0.000  -0.001   0.000   0.000  -0.001   0.000   0.001   0.000
  0.074   0.073  -0.015   0.073  -0.000  -0.017  -0.019   0.005  -0.019   0.000   0.005  -0.011  -0.001   0.000  -0.001   0.000
 -0.011  -0.003  -0.004  -0.003  -0.000  -0.001  -0.001   0.000  -0.001   0.000  -0.011   0.002  -0.000   0.000   0.000  -0.000
 -0.000   0.004   0.000  -0.004   0.003  -0.000  -0.001  -0.000   0.001  -0.001  -0.001  -0.000   0.004   0.002   0.003  -0.001
 -0.000  -0.000   0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.002   0.004   0.002  -0.001
 -0.001  -0.004   0.000   0.004  -0.004  -0.000   0.001  -0.000  -0.001   0.001  -0.001   0.000   0.003   0.002   0.004  -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  -0.001  -0.001  -0.001   0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.001  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.001  -0.001   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.337   0.360   9.087   9.784
  2        0.337   0.360   9.087   9.784
  3        0.338   0.364   9.073   9.774
  4        0.338   0.361   9.076   9.775
  5        0.397   0.397   9.107   9.901
  6        0.396   0.396   9.109   9.902
  7        0.396   0.396   9.113   9.905
  8        0.396   0.396   9.109   9.901
  9        0.395   0.394   9.108   9.898
 10        0.396   0.395   9.112   9.902
 11        0.383   0.439   9.024   9.847
 12        0.384   0.440   9.020   9.844
 13        0.639   0.045   0.000   0.684
 14        0.630   0.046   0.000   0.676
 15        0.630   0.045   0.000   0.676
 16        0.639   0.045   0.000   0.685
 17        0.629   0.046   0.000   0.675
 18        0.631   0.045   0.000   0.676
 19        0.639   0.045   0.000   0.684
 20        0.630   0.046   0.000   0.676
 21        0.631   0.045   0.000   0.676
 22        0.639   0.045   0.000   0.684
 23        0.630   0.046   0.000   0.676
 24        0.631   0.045   0.000   0.676
 25        0.639   0.045   0.000   0.684
 26        0.630   0.046   0.000   0.676
 27        0.631   0.045   0.000   0.676
 28        0.640   0.045   0.000   0.685
 29        0.630   0.046   0.000   0.676
 30        0.630   0.045   0.000   0.676
 31        0.639   0.045   0.000   0.684
 32        0.630   0.046   0.000   0.676
 33        0.631   0.045   0.000   0.676
 34        0.639   0.045   0.000   0.684
 35        0.630   0.046   0.000   0.676
 36        0.632   0.045   0.000   0.677
 37        0.639   0.045   0.000   0.684
 38        0.630   0.046   0.000   0.676
 39        0.631   0.045   0.000   0.677
 40        0.639   0.045   0.000   0.684
 41        0.630   0.046   0.000   0.676
 42        0.631   0.045   0.000   0.677
 43        0.639   0.045   0.000   0.684
 44        0.630   0.046   0.000   0.676
 45        0.630   0.045   0.000   0.676
 46        0.640   0.045   0.000   0.685
 47        0.630   0.046   0.000   0.676
 48        0.630   0.045   0.000   0.676
 49        0.639   0.045   0.000   0.684
 50        0.629   0.046   0.000   0.676
 51        0.631   0.045   0.000   0.676
 52        0.639   0.045   0.000   0.684
 53        0.630   0.046   0.000   0.676
 54        0.631   0.045   0.000   0.676
 55        0.639   0.045   0.000   0.684
 56        0.629   0.046   0.000   0.675
 57        0.630   0.045   0.000   0.676
 58        0.639   0.045   0.000   0.684
 59        0.630   0.046   0.000   0.676
 60        0.630   0.045   0.000   0.676
 61        0.864   1.743   0.000   2.607
 62        0.840   1.823   0.000   2.663
 63        0.871   1.715   0.000   2.586
 64        0.865   1.743   0.000   2.608
 65        0.840   1.823   0.000   2.663
 66        0.871   1.715   0.000   2.586
 67        0.865   1.743   0.000   2.608
 68        0.840   1.824   0.000   2.663
 69        0.871   1.716   0.000   2.587
 70        0.864   1.744   0.000   2.608
 71        0.840   1.823   0.000   2.663
 72        0.871   1.715   0.000   2.586
 73        0.864   1.744   0.000   2.608
 74        0.840   1.823   0.000   2.663
 75        0.871   1.714   0.000   2.585
 76        0.865   1.743   0.000   2.608
 77        0.840   1.823   0.000   2.663
 78        0.871   1.715   0.000   2.586
 79        0.865   1.745   0.000   2.610
 80        0.840   1.823   0.000   2.663
 81        0.871   1.717   0.000   2.588
 82        0.865   1.745   0.000   2.610
 83        0.840   1.823   0.000   2.663
 84        0.871   1.717   0.000   2.588
 85        0.865   1.745   0.000   2.610
 86        0.840   1.823   0.000   2.663
 87        0.871   1.717   0.000   2.588
 88        0.865   1.745   0.000   2.610
 89        0.840   1.824   0.000   2.663
 90        0.871   1.716   0.000   2.588
 91        0.864   1.744   0.000   2.608
 92        0.840   1.823   0.000   2.663
 93        0.871   1.715   0.000   2.586
 94        0.865   1.743   0.000   2.608
 95        0.840   1.823   0.000   2.663
 96        0.871   1.715   0.000   2.586
 97        0.865   1.743   0.000   2.608
 98        0.840   1.823   0.000   2.663
 99        0.871   1.715   0.000   2.586
100        0.864   1.744   0.000   2.608
101        0.840   1.823   0.000   2.663
102        0.871   1.715   0.000   2.586
103        0.864   1.743   0.000   2.607
104        0.840   1.823   0.000   2.663
105        0.871   1.716   0.000   2.587
106        0.865   1.743   0.000   2.607
107        0.840   1.823   0.000   2.663
108        0.871   1.715   0.000   2.586
109        1.240   2.637   0.000   3.877
110        1.240   2.635   0.000   3.875
111        1.241   2.634   0.000   3.875
112        1.240   2.637   0.000   3.878
113        1.240   2.637   0.000   3.877
114        1.241   2.634   0.000   3.875
115        1.247   2.623   0.000   3.870
116        1.246   2.623   0.000   3.869
117        1.247   2.623   0.000   3.870
118        1.246   2.623   0.000   3.870
119        1.240   2.637   0.000   3.877
120        1.241   2.634   0.000   3.875
121        1.241   2.634   0.000   3.876
122        1.240   2.637   0.000   3.877
123        1.240   2.637   0.000   3.877
124        1.240   2.635   0.000   3.875
125        1.239   2.671   0.000   3.910
126        1.239   2.671   0.000   3.910
127        1.240   2.670   0.000   3.910
128        1.239   2.670   0.000   3.910
129        1.239   2.671   0.000   3.910
130        1.239   2.671   0.000   3.910
131        1.239   2.667   0.000   3.906
132        1.239   2.667   0.000   3.906
133        1.584   3.537   0.000   5.121
134        1.579   3.526   0.000   5.105
135        1.584   3.537   0.000   5.121
136        1.579   3.526   0.000   5.105
137        1.584   3.536   0.000   5.120
138        1.579   3.526   0.000   5.105
139        1.584   3.538   0.000   5.121
140        1.579   3.527   0.000   5.106
141        1.583   3.538   0.000   5.121
142        1.579   3.527   0.000   5.106
143        1.584   3.536   0.000   5.120
144        1.579   3.526   0.000   5.105
145        1.583   3.534   0.000   5.117
146        1.582   3.523   0.000   5.105
147        1.584   3.534   0.000   5.118
148        1.581   3.522   0.000   5.103
149        1.584   3.534   0.000   5.117
150        1.582   3.524   0.000   5.105
151        1.583   3.535   0.000   5.118
152        1.581   3.522   0.000   5.104
153        1.584   3.538   0.000   5.122
154        1.579   3.528   0.000   5.106
155        1.584   3.536   0.000   5.120
156        1.579   3.526   0.000   5.105
157        1.584   3.536   0.000   5.120
158        1.579   3.526   0.000   5.105
159        1.584   3.538   0.000   5.121
160        1.579   3.528   0.000   5.106
161        1.584   3.537   0.000   5.121
162        1.579   3.526   0.000   5.105
163        1.584   3.537   0.000   5.121
164        1.579   3.526   0.000   5.105
165        1.589   3.233   0.000   4.823
------------------------------------------------
tot      158.087 271.100 109.025 538.212
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.008   0.004  -0.537  -0.542
  2       -0.008   0.004  -0.538  -0.543
  3        0.007  -0.003   0.597   0.600
  4        0.006  -0.002   0.617   0.622
  5        0.005   0.003  -0.496  -0.487
  6       -0.006  -0.004   0.475   0.465
  7        0.006   0.004  -0.465  -0.455
  8       -0.006  -0.003   0.521   0.512
  9       -0.006  -0.003   0.521   0.512
 10        0.006   0.004  -0.467  -0.457
 11       -0.010   0.029   0.722   0.741
 12       -0.010   0.028   0.726   0.745
 13        0.000   0.000   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15        0.000  -0.000   0.000   0.000
 16       -0.000  -0.000   0.000  -0.000
 17       -0.000  -0.000   0.000  -0.000
 18       -0.000  -0.000   0.000  -0.000
 19        0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22       -0.000  -0.000   0.000  -0.000
 23       -0.000   0.000   0.000  -0.000
 24       -0.000  -0.000   0.000  -0.000
 25       -0.000  -0.000   0.000  -0.000
 26       -0.000  -0.000   0.000  -0.000
 27       -0.000   0.000   0.000  -0.000
 28        0.000   0.000   0.000   0.000
 29        0.000   0.000   0.000   0.000
 30        0.000   0.000   0.000   0.000
 31        0.000   0.000   0.000   0.000
 32        0.000   0.000   0.000   0.000
 33        0.000  -0.000   0.000   0.000
 34        0.000   0.000   0.000   0.000
 35        0.000  -0.000   0.000   0.000
 36        0.000  -0.000   0.000   0.000
 37        0.000   0.000   0.000   0.000
 38        0.000  -0.000   0.000   0.000
 39        0.000  -0.000   0.000   0.000
 40        0.000   0.000   0.000   0.000
 41        0.000   0.000   0.000   0.000
 42        0.000  -0.000   0.000   0.000
 43       -0.000  -0.000   0.000  -0.000
 44       -0.000   0.000   0.000  -0.000
 45       -0.000   0.000   0.000  -0.000
 46        0.000   0.000   0.000   0.000
 47        0.000   0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.000   0.000   0.000
 52       -0.000  -0.000   0.000  -0.000
 53       -0.000   0.000   0.000  -0.000
 54       -0.000   0.000   0.000  -0.000
 55        0.000   0.000   0.000   0.000
 56        0.000  -0.000   0.000   0.000
 57        0.000  -0.000   0.000   0.000
 58       -0.000  -0.000   0.000  -0.000
 59       -0.000  -0.000   0.000  -0.000
 60       -0.000  -0.000   0.000  -0.000
 61       -0.001  -0.000   0.000  -0.001
 62       -0.000   0.000   0.000   0.000
 63        0.001   0.000   0.000   0.001
 64       -0.000  -0.001   0.000  -0.001
 65       -0.000  -0.000   0.000  -0.001
 66       -0.001  -0.004   0.000  -0.004
 67        0.000   0.001   0.000   0.001
 68        0.000   0.000   0.000   0.001
 69        0.001   0.004   0.000   0.004
 70        0.001   0.000   0.000   0.001
 71        0.000  -0.000   0.000  -0.000
 72       -0.001  -0.000   0.000  -0.001
 73        0.001   0.000   0.000   0.001
 74        0.000  -0.000   0.000  -0.000
 75       -0.001  -0.000   0.000  -0.001
 76        0.000   0.001   0.000   0.001
 77        0.000   0.000   0.000   0.001
 78        0.001   0.004   0.000   0.005
 79        0.002   0.008   0.000   0.010
 80       -0.000   0.000   0.000   0.000
 81       -0.001  -0.005   0.000  -0.005
 82        0.002   0.008   0.000   0.010
 83       -0.000   0.000   0.000   0.000
 84       -0.001  -0.004   0.000  -0.005
 85        0.002   0.008   0.000   0.010
 86       -0.000   0.000   0.000   0.000
 87       -0.001  -0.005   0.000  -0.006
 88        0.002   0.008   0.000   0.010
 89       -0.000   0.000   0.000   0.000
 90       -0.001  -0.005   0.000  -0.005
 91        0.001   0.000   0.000   0.002
 92        0.000  -0.000   0.000  -0.000
 93       -0.001  -0.000   0.000  -0.001
 94        0.000   0.001   0.000   0.001
 95        0.000   0.000   0.000   0.001
 96        0.001   0.004   0.000   0.005
 97        0.000   0.001   0.000   0.001
 98        0.000   0.000   0.000   0.001
 99        0.001   0.004   0.000   0.005
100        0.001   0.000   0.000   0.001
101        0.000  -0.000   0.000  -0.000
102       -0.001  -0.000   0.000  -0.001
103       -0.001  -0.000   0.000  -0.001
104       -0.000   0.000   0.000   0.000
105        0.001   0.000   0.000   0.001
106       -0.000  -0.001   0.000  -0.001
107       -0.000  -0.000   0.000  -0.001
108       -0.001  -0.004   0.000  -0.004
109       -0.014  -0.049   0.000  -0.063
110        0.012   0.040   0.000   0.052
111       -0.011  -0.039   0.000  -0.050
112        0.015   0.052   0.000   0.066
113        0.014   0.052   0.000   0.066
114       -0.011  -0.039   0.000  -0.050
115        0.016   0.058   0.000   0.074
116        0.017   0.060   0.000   0.077
117        0.016   0.057   0.000   0.073
118        0.017   0.060   0.000   0.077
119        0.015   0.052   0.000   0.067
120       -0.011  -0.039   0.000  -0.050
121       -0.011  -0.039   0.000  -0.050
122        0.015   0.052   0.000   0.066
123       -0.014  -0.049   0.000  -0.063
124        0.012   0.040   0.000   0.052
125       -0.012  -0.049   0.000  -0.061
126       -0.011  -0.049   0.000  -0.061
127        0.013   0.054   0.000   0.067
128        0.013   0.054   0.000   0.066
129        0.012   0.054   0.000   0.066
130        0.013   0.055   0.000   0.067
131       -0.012  -0.037   0.000  -0.048
132       -0.012  -0.037   0.000  -0.048
133        0.002   0.030   0.000   0.032
134       -0.004  -0.079   0.000  -0.082
135        0.003   0.069   0.000   0.072
136        0.004   0.088   0.000   0.092
137       -0.002  -0.064   0.000  -0.066
138       -0.004  -0.086   0.000  -0.090
139       -0.002  -0.021   0.000  -0.022
140        0.004   0.084   0.000   0.088
141       -0.002  -0.026   0.000  -0.028
142        0.004   0.083   0.000   0.087
143       -0.002  -0.066   0.000  -0.069
144       -0.004  -0.086   0.000  -0.090
145        0.003   0.090   0.000   0.092
146        0.003   0.107   0.000   0.111
147        0.003   0.090   0.000   0.093
148        0.004   0.111   0.000   0.115
149        0.003   0.092   0.000   0.094
150        0.003   0.107   0.000   0.111
151        0.003   0.089   0.000   0.092
152        0.004   0.111   0.000   0.115
153       -0.002  -0.020   0.000  -0.022
154        0.004   0.084   0.000   0.088
155       -0.002  -0.066   0.000  -0.068
156       -0.004  -0.086   0.000  -0.090
157       -0.002  -0.066   0.000  -0.069
158       -0.004  -0.086   0.000  -0.090
159       -0.002  -0.022   0.000  -0.024
160        0.004   0.084   0.000   0.088
161        0.002   0.026   0.000   0.028
162       -0.004  -0.079   0.000  -0.083
163        0.003   0.068   0.000   0.071
164        0.004   0.088   0.000   0.092
165        0.010   0.811   0.000   0.822
------------------------------------------------
tot        0.094   1.858   1.675   3.627
 
    FORLOC:  cpu time    0.1184: real time    0.1184
    FORNL :  cpu time    5.2494: real time    5.2634
    STRESS:  cpu time    5.7225: real time    5.7285
    FORCOR:  cpu time    0.4632: real time    0.4654
    OFIELD:  cpu time    0.0021: real time    0.0057

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

         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)  -10.22236

 E6    (eV) :    -7.1732
 E8    (eV) :    -3.0491
 % E8        : 29.83
    FORVDW:  cpu time    1.8569: real time    2.1448

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   771.08127   771.08127   771.08127
  Ewald     942.27390   985.96622  2259.62255  -790.55865     2.75284    -5.43005
  Hartree 14293.56378 14346.20634 17276.52314  -648.12995     5.65652    -7.28691
  E(xc)   -3140.67019 -3140.73387 -3150.80735    -0.34769    -0.01386     0.01386
  Local  -23790.37423-23888.56881-28137.58164  1427.37963    -8.79063    13.03241
  n-local -1637.10216 -1637.19835 -1644.56370    -2.72475    -0.03489    -0.02385
  augment  1376.43786  1376.66304  1369.58632     3.67877    -0.02368    -0.01817
  Kinetic 11189.43465 11191.26214 11263.82484    10.23161     0.21987    -0.18486
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.68472    -5.70572    -7.22017     0.03873    -0.00362     0.00504
  -------------------------------------------------------------------------------------
  Total      -1.03985    -1.02774     0.46525    -0.43230    -0.23745     0.10747
  in kB      -0.58511    -0.57830     0.26179    -0.24325    -0.13361     0.06047
  external pressure =       -0.30 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     2847.35
      direct lattice vectors                 reciprocal lattice vectors
    13.852600000  0.000000000  0.000000000     0.072188614 -0.000017261  0.000022064
     0.003319255 13.881699603  0.000000000     0.000000000  0.072037289 -0.000064127
    -0.004522541  0.013181056 14.806993443     0.000000000  0.000000000  0.067535655

  length of vectors
    13.852600000 13.881700000 14.807000000     0.072188620  0.072037317  0.067535655


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.776E+01 -.856E+01 -.101E+02   0.758E+01 0.840E+01 0.998E+01   0.194E+00 0.162E+00 0.129E+00
   0.856E+01 0.804E+01 -.989E+01   -.838E+01 -.785E+01 0.982E+01   -.182E+00 -.208E+00 0.846E-01
   0.171E+02 -.156E+02 0.233E+02   -.168E+02 0.154E+02 -.229E+02   -.305E+00 0.195E+00 -.453E+00
   -.135E+02 0.156E+02 0.236E+02   0.133E+02 -.153E+02 -.233E+02   0.153E+00 -.264E+00 -.355E+00
   -.163E+03 0.163E+03 0.599E+02   0.162E+03 -.162E+03 -.612E+02   0.105E+01 -.109E+01 0.129E+01
   0.164E+03 -.162E+03 0.591E+02   -.163E+03 0.161E+03 -.603E+02   -.104E+01 0.102E+01 0.127E+01
   -.163E+03 -.160E+03 0.539E+02   0.162E+03 0.159E+03 -.552E+02   0.108E+01 0.109E+01 0.136E+01
   0.162E+03 0.161E+03 0.556E+02   -.161E+03 -.160E+03 -.568E+02   -.107E+01 -.107E+01 0.126E+01
   0.168E+03 0.168E+03 -.421E+02   -.167E+03 -.167E+03 0.433E+02   -.108E+01 -.113E+01 -.131E+01
   -.168E+03 -.167E+03 -.406E+02   0.167E+03 0.166E+03 0.420E+02   0.113E+01 0.112E+01 -.141E+01
   0.270E+03 -.270E+03 -.139E+03   -.266E+03 0.266E+03 0.137E+03   -.369E+01 0.370E+01 0.215E+01
   -.271E+03 0.269E+03 -.147E+03   0.268E+03 -.265E+03 0.145E+03   0.361E+01 -.361E+01 0.215E+01
   -.664E+02 0.467E+02 -.647E+01   0.713E+02 -.467E+02 0.937E+01   -.486E+01 -.103E-01 -.290E+01
   -.162E+02 0.786E+02 -.266E+02   0.131E+02 -.830E+02 0.284E+02   0.307E+01 0.445E+01 -.177E+01
   -.572E+02 0.405E+02 0.494E+02   0.582E+02 -.414E+02 -.549E+02   -.962E+00 0.863E+00 0.549E+01
   0.665E+02 -.466E+02 -.638E+01   -.714E+02 0.466E+02 0.927E+01   0.487E+01 0.112E-01 -.289E+01
   0.161E+02 -.785E+02 -.266E+02   -.131E+02 0.829E+02 0.284E+02   -.308E+01 -.445E+01 -.178E+01
   0.569E+02 -.406E+02 0.496E+02   -.579E+02 0.415E+02 -.551E+02   0.947E+00 -.866E+00 0.549E+01
   -.467E+02 -.657E+02 -.665E+01   0.467E+02 0.705E+02 0.958E+01   0.139E-02 -.485E+01 -.294E+01
   -.783E+02 -.167E+02 -.263E+02   0.827E+02 0.136E+02 0.281E+02   -.444E+01 0.311E+01 -.176E+01
   -.405E+02 -.572E+02 0.505E+02   0.414E+02 0.582E+02 -.559E+02   -.870E+00 -.991E+00 0.547E+01
   0.467E+02 0.658E+02 -.660E+01   -.467E+02 -.706E+02 0.953E+01   -.168E-02 0.484E+01 -.294E+01
   0.783E+02 0.168E+02 -.263E+02   -.827E+02 -.137E+02 0.281E+02   0.444E+01 -.310E+01 -.176E+01
   0.406E+02 0.573E+02 0.504E+02   -.415E+02 -.583E+02 -.559E+02   0.876E+00 0.998E+00 0.547E+01
   0.665E+02 0.480E+02 0.786E+01   -.714E+02 -.480E+02 -.108E+02   0.485E+01 -.176E-01 0.291E+01
   0.158E+02 0.797E+02 0.274E+02   -.127E+02 -.841E+02 -.292E+02   -.306E+01 0.446E+01 0.175E+01
   0.572E+02 0.425E+02 -.483E+02   -.582E+02 -.434E+02 0.538E+02   0.989E+00 0.831E+00 -.549E+01
   -.666E+02 -.479E+02 0.798E+01   0.714E+02 0.479E+02 -.109E+02   -.485E+01 0.194E-01 0.291E+01
   -.158E+02 -.796E+02 0.275E+02   0.127E+02 0.841E+02 -.292E+02   0.307E+01 -.446E+01 0.176E+01
   -.572E+02 -.427E+02 -.482E+02   0.582E+02 0.435E+02 0.537E+02   -.983E+00 -.838E+00 -.549E+01
   0.473E+02 -.674E+02 0.539E+01   -.472E+02 0.722E+02 -.834E+01   -.801E-01 -.484E+01 0.295E+01
   0.798E+02 -.157E+02 0.255E+02   -.843E+02 0.126E+02 -.273E+02   0.444E+01 0.306E+01 0.180E+01
   0.419E+02 -.575E+02 -.505E+02   -.428E+02 0.585E+02 0.560E+02   0.895E+00 -.101E+01 -.546E+01
   -.476E+02 0.670E+02 0.538E+01   0.476E+02 -.719E+02 -.833E+01   0.602E-01 0.484E+01 0.296E+01
   -.798E+02 0.156E+02 0.254E+02   0.843E+02 -.126E+02 -.272E+02   -.443E+01 -.309E+01 0.179E+01
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 -----------------------------------------------------------------------------------------------
   -.631E-01 -.706E+00 -.137E+02   0.131E-11 0.433E-12 0.171E-12   0.721E-01 0.699E+00 0.137E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.93329      6.94408      0.00508         0.003016      0.000329      0.007375
     13.85247     13.87440      0.00272        -0.001685     -0.004765      0.005186
     13.84688      6.94300      7.40421        -0.002322     -0.000403     -0.007556
      6.92380     13.88360      7.40239         0.001669     -0.001228     -0.004090
     11.55730      9.24806      3.04600         0.003545     -0.004134      0.005723
      9.22465     11.57842      3.04614        -0.001858     -0.000049      0.001896
     11.55491     11.58180     10.44616         0.004619      0.005288      0.007454
      9.22048      9.25467     10.44827        -0.004089     -0.005103      0.006488
      2.29303      2.30935      4.36212        -0.003708     -0.004786     -0.005955
      4.62640      4.63776      4.36242         0.004108      0.003828     -0.005462
      2.39168      4.54689     11.61012        -0.006653      0.005557     -0.016167
      4.54585      2.39707     11.62688        -0.000404      0.001050     -0.006481
     11.06943      6.62235      1.81198         0.002597      0.004005      0.000802
      9.53219      5.74127      1.60561        -0.001499      0.001826      0.001427
     10.32255      6.44128      0.18784        -0.001904      0.005699     -0.003337
      9.70901      0.32324      1.80709        -0.005774     -0.002628      0.001755
     11.24821      1.20307      1.60484        -0.000490     -0.002531      0.001182
     10.46015      0.50506      0.18473        -0.002364     -0.002445     -0.003849
      0.33033     11.08687      9.22527        -0.004113      0.005754     -0.001611
      1.20646      9.54750      9.00999         0.002260      0.003921     -0.000339
      0.51113     10.34926      7.59642        -0.000906      0.003184     -0.005070
      6.59686      9.75329      9.22769         0.005626     -0.004270     -0.001284
      5.72013     11.29152      9.01290        -0.000009     -0.000453     -0.000171
      6.41474     10.48970      7.59894         0.003573     -0.000695     -0.006184
      2.78819     13.56575      5.59118        -0.002548      0.003443     -0.000045
      4.32292     12.68255      5.80380         0.001528      0.001097      0.001291
      3.52908     13.38890      7.21796         0.000794      0.006305      0.005502
      4.13981      7.26964      5.59013         0.005901     -0.004185     -0.001596
      2.60430      8.15236      5.80217         0.000112     -0.001420      0.000572
      3.39829      7.44820      7.21678         0.001157     -0.006958      0.003459
     13.52100      4.14166     12.99062         0.002657     -0.002308      0.001744
     12.63145      2.61014     13.20145        -0.004349     -0.003998      0.003168
     13.32169      3.40985     14.62026        -0.000485     -0.002292      0.006475
      7.26453      2.82487     12.99622         0.002713     -0.002654      0.003076
      8.14783      4.36015     13.20880         0.003839      0.000935      0.004546
      7.45957      3.55654     14.62658         0.003032     -0.001187      0.008245
      2.78937      7.26742     12.99833         0.002638     -0.002057      0.000771
      4.31834      8.16237     13.20725         0.004499      0.002566      0.003219
      3.52296      7.46818     14.62655         0.001363      0.000738      0.006984
      4.13255     13.56530     13.00773         0.003642     -0.001832      0.002625
      2.60006     12.67624     13.21410        -0.000815     -0.004074      0.003707
      3.39387     13.36947     14.63485         0.001685     -0.003130      0.008853
     13.51691      2.81283      5.58351         0.002498     -0.005339     -0.000880
     12.63979      4.35059      5.79866         0.000543      0.001081      0.000543
     13.34082      3.55112      7.21189         0.008049     -0.000012      0.004237
      7.25874      4.14146      5.58003        -0.002385      0.005081      0.000854
      8.13653      2.60370      5.79637         0.000944      0.001318      0.001929
      7.43590      3.40458      7.20929        -0.004857      0.001457      0.004472
     11.06961      0.32717      9.21488         0.005009     -0.005572     -0.001633
      9.53338      1.21014      9.00691         0.001738     -0.002416     -0.000265
     10.32621      0.51252      7.58949         0.002549     -0.002199     -0.006240
      9.70868      6.62891      9.21755        -0.004195      0.006070     -0.000406
     11.24522      5.74710      9.00993         0.000114      0.001577      0.000290
     10.45174      6.44384      7.59237        -0.000597      0.004094     -0.005311
      0.33500      9.74361      1.81784        -0.003570     -0.003665      0.000980
      1.21018     11.28388      1.60786        -0.001876      0.001366      0.001084
      0.51427     10.48682      0.19169        -0.005510      0.000666     -0.002818
      6.59198     11.08079      1.81995         0.002427      0.005781      0.000234
      5.71754      9.54005      1.60825        -0.000679      0.001727      0.000925
      6.41418     10.33769      0.19293         0.003753      0.000873     -0.002967
      9.37706      7.85811      1.46961        -0.001405      0.001870     -0.000987
     10.12595      6.59550      1.25720         0.001493     -0.000060     -0.000907
     12.18440      7.52749      5.07171         0.002210      0.004629     -0.005050
     11.40455     12.96872      1.46652        -0.000839     -0.003110     -0.000920
     10.65363      0.35010      1.25451        -0.002887      0.000396     -0.003152
      8.59780     13.30443      5.06932        -0.000566     -0.005206     -0.012316
     12.94349      9.40022      8.87055        -0.006057      0.001481     -0.007071
      0.35537     10.14708      8.66439         0.001833      0.001675     -0.003666
     13.27915     12.21258     12.47027        -0.003842      0.005990      0.002487
      7.83703     11.43910      8.87224         0.006847     -0.000675     -0.007511
      6.57166     10.69299      8.66654        -0.003020     -0.000369     -0.003989
      7.49745      8.62856     12.47399        -0.002740     -0.003717     -0.000193
      4.47637      0.91887      5.93503         0.001090      0.001036      0.002679
      3.72998     13.53863      6.14883        -0.000602      0.001089      0.003561
      1.66105      0.58096      2.33890         0.001645      0.001953      0.006982
      2.44781      6.03543      5.93582         0.000076     -0.001315      0.005758
      3.19814      7.29710      6.14771         0.003376     -0.001250      0.002318
      5.25750      6.36536      2.33819         0.006077     -0.002602      0.004964
      0.89464      2.45233     13.35569         0.002945     -0.001607      0.003864
     13.48397      3.20357     13.55406         0.000266     -0.003703      0.003346
      0.55378      5.28855      9.71503        -0.006484      0.014629     -0.007007
      6.03207      4.50848     13.36038         0.000718     -0.000909      0.001497
      7.29771      3.76256     13.56036         0.003796     -0.000916      0.008000
      6.37610      1.66085      9.72601         0.000595     -0.002292      0.001533
      4.48356      6.04684     13.35922         0.003973     -0.001714      0.002316
      3.72841      7.30739     13.56001         0.001942      0.001129      0.005102
      1.65106      6.38509      9.71563        -0.006901      0.006306     -0.004082
      2.43906      0.90983     13.36294        -0.001315     -0.003927     -0.000658
      3.19239     13.52927     13.56748         0.003072     -0.008678      0.007658
      5.27994      0.56476      9.72761        -0.000277     -0.004437      0.002217
      0.90555      4.49823      5.93232         0.006781      0.000257      0.008460
     13.49293      3.75331      6.14334         0.002287     -0.002236     -0.000566
      0.56548      1.67765      2.33864        -0.002562     -0.001645      0.000333
      6.01950      2.45481      5.93228         0.000366      0.004502      0.008438
      7.28379      3.20167      6.14090        -0.003533     -0.001776      0.001994
      6.35540      5.27159      2.33926        -0.008104      0.002773      0.008538
      9.37977     12.97618      8.86630        -0.000694     -0.003730      0.000239
     10.12749      0.35643      8.65802         0.001111     -0.001031     -0.004239
     12.18278     13.30729     12.47052         0.008957     -0.002558      0.000788
     11.40021      7.86375      8.86948         0.000944      0.005454      0.000041
     10.65094      6.60053      8.66079        -0.001937      0.002828     -0.003029
      8.59475      7.53374     12.47514        -0.004467      0.001288     -0.001634
     12.94577     11.43037      1.47013        -0.006823      0.001195     -0.006232
      0.35866     10.68558      1.26046        -0.001560      0.000198     -0.000141
     13.27912      8.62171      5.07088         0.000100     -0.003442     -0.002473
      7.83392      9.39434      1.47166         0.004042      0.005449     -0.005777
      6.56875     10.13927      1.26192         0.002062     -0.000585      0.000174
      7.50186     12.21077      5.07057         0.003987     -0.002225     -0.007178
      9.86683      8.92463      2.10570        -0.001182      0.009665      0.002796
     10.91500     11.90173      2.10399        -0.000935     -0.008270      0.000875
     11.87686      9.89125      9.50704        -0.006370     -0.000304      0.003115
      8.90160     10.94695      9.50845         0.007681      0.002630      0.003006
      3.98537      1.98494      5.30065         0.001237      0.008465     -0.003117
      2.93668      4.96675      5.30126         0.000604     -0.007824     -0.002175
      1.96080      2.93991     12.72434         0.004963     -0.004098     -0.006979
      4.96861      4.01688     12.72654        -0.004181      0.004199     -0.004599
      3.99920      4.98069     12.72547         0.005269     -0.005968     -0.007100
      2.92837      1.97415     12.72911        -0.003744      0.005577     -0.004602
      1.97101      4.00428      5.29912         0.008239     -0.000077     -0.003407
      4.95158      2.94681      5.29897        -0.007891      0.000010     -0.003465
      9.86762     11.90906      9.50454        -0.002060     -0.007944      0.001164
     10.91069      8.92910      9.50655         0.002375      0.010622      0.003148
     11.87984     10.93887      2.10597        -0.009382      0.000175      0.003003
      8.90104      9.88664      2.10704         0.006160     -0.000592      0.001856
      8.10596      8.12626      1.05281         0.001231     -0.001375      0.004066
     12.67381     12.69942      1.04954        -0.001896     -0.002126      0.002288
     12.67059      8.13320      8.45034        -0.004710      0.000762     -0.001668
      8.11067     12.70727      8.44921         0.001345     -0.000801     -0.004275
      5.74890      1.18603      6.34904         0.000045     -0.001191     -0.001423
      1.17728      5.76876      6.34957        -0.000406     -0.001189     -0.005445
      1.16747      1.18269     13.77981         0.002877      0.000004      0.004921
      5.75476      5.77784     13.78141         0.000226     -0.003138      0.006298
     12.20621      6.63421      5.94599         0.002040      0.002440     -0.003963
     11.30574      7.62689      4.14094         0.005227      0.005954      0.003065
      8.57346      0.31770      5.94084        -0.002478     -0.004048     -0.009900
      9.47602     13.20120      4.13794        -0.000473     -0.008234     -0.001604
      0.31950     12.23575     13.34418        -0.001772      0.001276     -0.001469
     13.17783     11.33339     11.54081        -0.007531      0.003953      0.001519
      6.60452      8.60618     13.34819         0.000960     -0.002854     -0.001478
      7.59840      9.50662     11.54303         0.006027     -0.007460      0.003540
      1.63855     13.56419      1.46953        -0.006592      0.002038      0.006413
      2.54160      0.68376      3.26689        -0.008707      0.004682     -0.002305
      5.28271      7.26352      1.46930         0.004008     -0.005563      0.007008
      4.37677      6.26042      3.26562         0.005628     -0.005216     -0.000531
     13.50912      5.32616      8.83857        -0.004250      0.003725     -0.004521
      0.63141      4.41888     10.64507        -0.000663      0.012620     -0.007830
      7.26754      1.63149      8.84547        -0.004029     -0.001179      0.004530
      6.30063      2.52453     10.66453        -0.000307     -0.004310     -0.003953
      1.61566      7.28211      8.83926        -0.008096      0.002354     -0.008102
      2.51971      6.30653     10.64684        -0.013754      0.001843     -0.007057
      5.30986     13.55409      8.84691         0.002182      0.003382     -0.000207
      4.41853      0.63911     10.66767         0.005311      0.003493     -0.004025
     13.52041      1.65152      1.46986        -0.000523     -0.004252      0.004501
      0.67085      2.55833      3.26697         0.005150     -0.005390      0.000840
      7.25439      5.29914      1.47119        -0.003645      0.003131      0.009278
      6.25241      4.39144      3.26736        -0.007424      0.004242      0.000597
     12.20196      0.31978     13.34397         0.005595     -0.003317     -0.001400
     11.30296     13.20457     11.54230         0.004728     -0.004987      0.001842
      8.57388      6.64151     13.35044        -0.003541      0.001385      0.000691
      9.47377      7.63489     11.54542        -0.007147      0.002709      0.004717
      0.32030      8.59944      5.94347        -0.003491     -0.001219     -0.006624
     13.17764      9.49982      4.13911        -0.006221     -0.003818      0.001140
      6.60785     12.23465      5.94351         0.004961      0.001285     -0.010675
      7.60200     11.33101      4.14049         0.008780      0.002786     -0.000476
      3.46555      3.46700     10.44263         0.000023      0.003094      0.004297
 -----------------------------------------------------------------------------------
    total drift:                                0.009050     -0.006637      0.000347


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1083.62190619 eV

  energy  without entropy=    -1083.62190619  energy(sigma->0) =    -1083.62190619
 


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


    POTLOK:  cpu time    0.4613: real time    0.4641


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


 writing wavefunctions
     LOOP+:  cpu time   49.0985: real time   49.7486
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.337   0.360   9.087   9.784
  2        0.337   0.360   9.087   9.784
  3        0.338   0.364   9.073   9.774
  4        0.338   0.361   9.076   9.775
  5        0.397   0.397   9.107   9.901
  6        0.396   0.396   9.109   9.902
  7        0.396   0.396   9.113   9.905
  8        0.396   0.396   9.109   9.901
  9        0.395   0.394   9.108   9.898
 10        0.396   0.395   9.112   9.902
 11        0.383   0.439   9.024   9.847
 12        0.384   0.440   9.020   9.844
 13        0.639   0.045   0.000   0.684
 14        0.630   0.046   0.000   0.676
 15        0.630   0.045   0.000   0.676
 16        0.639   0.045   0.000   0.685
 17        0.629   0.046   0.000   0.675
 18        0.631   0.045   0.000   0.676
 19        0.639   0.045   0.000   0.684
 20        0.630   0.046   0.000   0.676
 21        0.631   0.045   0.000   0.676
 22        0.639   0.045   0.000   0.684
 23        0.630   0.046   0.000   0.676
 24        0.631   0.045   0.000   0.676
 25        0.639   0.045   0.000   0.684
 26        0.630   0.046   0.000   0.676
 27        0.631   0.045   0.000   0.676
 28        0.640   0.045   0.000   0.685
 29        0.630   0.046   0.000   0.676
 30        0.630   0.045   0.000   0.676
 31        0.639   0.045   0.000   0.684
 32        0.630   0.046   0.000   0.676
 33        0.631   0.045   0.000   0.676
 34        0.639   0.045   0.000   0.684
 35        0.630   0.046   0.000   0.676
 36        0.632   0.045   0.000   0.677
 37        0.639   0.045   0.000   0.684
 38        0.630   0.046   0.000   0.676
 39        0.631   0.045   0.000   0.677
 40        0.639   0.045   0.000   0.684
 41        0.630   0.046   0.000   0.676
 42        0.631   0.045   0.000   0.677
 43        0.639   0.045   0.000   0.684
 44        0.630   0.046   0.000   0.676
 45        0.630   0.045   0.000   0.676
 46        0.640   0.045   0.000   0.685
 47        0.630   0.046   0.000   0.676
 48        0.630   0.045   0.000   0.676
 49        0.639   0.045   0.000   0.684
 50        0.629   0.046   0.000   0.676
 51        0.631   0.045   0.000   0.676
 52        0.639   0.045   0.000   0.684
 53        0.630   0.046   0.000   0.676
 54        0.631   0.045   0.000   0.676
 55        0.639   0.045   0.000   0.684
 56        0.629   0.046   0.000   0.675
 57        0.630   0.045   0.000   0.676
 58        0.639   0.045   0.000   0.684
 59        0.630   0.046   0.000   0.676
 60        0.630   0.045   0.000   0.676
 61        0.864   1.743   0.000   2.607
 62        0.840   1.823   0.000   2.663
 63        0.871   1.715   0.000   2.586
 64        0.865   1.743   0.000   2.608
 65        0.840   1.823   0.000   2.663
 66        0.871   1.715   0.000   2.586
 67        0.865   1.743   0.000   2.608
 68        0.840   1.824   0.000   2.663
 69        0.871   1.716   0.000   2.587
 70        0.864   1.744   0.000   2.608
 71        0.840   1.823   0.000   2.663
 72        0.871   1.715   0.000   2.586
 73        0.864   1.744   0.000   2.608
 74        0.840   1.823   0.000   2.663
 75        0.871   1.714   0.000   2.585
 76        0.865   1.743   0.000   2.608
 77        0.840   1.823   0.000   2.663
 78        0.871   1.715   0.000   2.586
 79        0.865   1.745   0.000   2.610
 80        0.840   1.823   0.000   2.663
 81        0.871   1.717   0.000   2.588
 82        0.865   1.745   0.000   2.610
 83        0.840   1.823   0.000   2.663
 84        0.871   1.717   0.000   2.588
 85        0.865   1.745   0.000   2.610
 86        0.840   1.823   0.000   2.663
 87        0.871   1.717   0.000   2.588
 88        0.865   1.745   0.000   2.610
 89        0.840   1.824   0.000   2.663
 90        0.871   1.716   0.000   2.588
 91        0.864   1.744   0.000   2.608
 92        0.840   1.823   0.000   2.663
 93        0.871   1.715   0.000   2.586
 94        0.865   1.743   0.000   2.608
 95        0.840   1.823   0.000   2.663
 96        0.871   1.715   0.000   2.586
 97        0.865   1.743   0.000   2.608
 98        0.840   1.823   0.000   2.663
 99        0.871   1.715   0.000   2.586
100        0.864   1.744   0.000   2.608
101        0.840   1.823   0.000   2.663
102        0.871   1.715   0.000   2.586
103        0.864   1.743   0.000   2.607
104        0.840   1.823   0.000   2.663
105        0.871   1.716   0.000   2.587
106        0.865   1.743   0.000   2.607
107        0.840   1.823   0.000   2.663
108        0.871   1.715   0.000   2.586
109        1.240   2.637   0.000   3.877
110        1.240   2.635   0.000   3.875
111        1.241   2.634   0.000   3.875
112        1.240   2.637   0.000   3.878
113        1.240   2.637   0.000   3.877
114        1.241   2.634   0.000   3.875
115        1.247   2.623   0.000   3.870
116        1.246   2.623   0.000   3.869
117        1.247   2.623   0.000   3.870
118        1.246   2.623   0.000   3.870
119        1.240   2.637   0.000   3.877
120        1.241   2.634   0.000   3.875
121        1.241   2.634   0.000   3.876
122        1.240   2.637   0.000   3.877
123        1.240   2.637   0.000   3.877
124        1.240   2.635   0.000   3.875
125        1.239   2.671   0.000   3.910
126        1.239   2.671   0.000   3.910
127        1.240   2.670   0.000   3.910
128        1.239   2.670   0.000   3.910
129        1.239   2.671   0.000   3.910
130        1.239   2.671   0.000   3.910
131        1.239   2.667   0.000   3.906
132        1.239   2.667   0.000   3.906
133        1.584   3.537   0.000   5.121
134        1.579   3.526   0.000   5.105
135        1.584   3.537   0.000   5.121
136        1.579   3.526   0.000   5.105
137        1.584   3.536   0.000   5.120
138        1.579   3.526   0.000   5.105
139        1.584   3.538   0.000   5.121
140        1.579   3.527   0.000   5.106
141        1.583   3.538   0.000   5.121
142        1.579   3.527   0.000   5.106
143        1.584   3.536   0.000   5.120
144        1.579   3.526   0.000   5.105
145        1.583   3.534   0.000   5.117
146        1.582   3.523   0.000   5.105
147        1.584   3.534   0.000   5.118
148        1.581   3.522   0.000   5.103
149        1.584   3.534   0.000   5.117
150        1.582   3.524   0.000   5.105
151        1.583   3.535   0.000   5.118
152        1.581   3.522   0.000   5.104
153        1.584   3.538   0.000   5.122
154        1.579   3.528   0.000   5.106
155        1.584   3.536   0.000   5.120
156        1.579   3.526   0.000   5.105
157        1.584   3.536   0.000   5.120
158        1.579   3.526   0.000   5.105
159        1.584   3.538   0.000   5.121
160        1.579   3.528   0.000   5.106
161        1.584   3.537   0.000   5.121
162        1.579   3.526   0.000   5.105
163        1.584   3.537   0.000   5.121
164        1.579   3.526   0.000   5.105
165        1.589   3.233   0.000   4.823
------------------------------------------------
tot      158.087 271.100 109.025 538.212
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.008   0.004  -0.537  -0.542
  2       -0.008   0.004  -0.538  -0.543
  3        0.007  -0.003   0.597   0.600
  4        0.006  -0.002   0.617   0.622
  5        0.005   0.003  -0.496  -0.487
  6       -0.006  -0.004   0.475   0.465
  7        0.006   0.004  -0.465  -0.455
  8       -0.006  -0.003   0.521   0.512
  9       -0.006  -0.003   0.521   0.512
 10        0.006   0.004  -0.467  -0.457
 11       -0.010   0.029   0.722   0.741
 12       -0.010   0.028   0.726   0.745
 13        0.000   0.000   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15        0.000  -0.000   0.000   0.000
 16       -0.000  -0.000   0.000  -0.000
 17       -0.000  -0.000   0.000  -0.000
 18       -0.000  -0.000   0.000  -0.000
 19        0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22       -0.000  -0.000   0.000  -0.000
 23       -0.000   0.000   0.000  -0.000
 24       -0.000  -0.000   0.000  -0.000
 25       -0.000  -0.000   0.000  -0.000
 26       -0.000  -0.000   0.000  -0.000
 27       -0.000   0.000   0.000  -0.000
 28        0.000   0.000   0.000   0.000
 29        0.000   0.000   0.000   0.000
 30        0.000   0.000   0.000   0.000
 31        0.000   0.000   0.000   0.000
 32        0.000   0.000   0.000   0.000
 33        0.000  -0.000   0.000   0.000
 34        0.000   0.000   0.000   0.000
 35        0.000  -0.000   0.000   0.000
 36        0.000  -0.000   0.000   0.000
 37        0.000   0.000   0.000   0.000
 38        0.000  -0.000   0.000   0.000
 39        0.000  -0.000   0.000   0.000
 40        0.000   0.000   0.000   0.000
 41        0.000   0.000   0.000   0.000
 42        0.000  -0.000   0.000   0.000
 43       -0.000  -0.000   0.000  -0.000
 44       -0.000   0.000   0.000  -0.000
 45       -0.000   0.000   0.000  -0.000
 46        0.000   0.000   0.000   0.000
 47        0.000   0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.000   0.000   0.000
 52       -0.000  -0.000   0.000  -0.000
 53       -0.000   0.000   0.000  -0.000
 54       -0.000   0.000   0.000  -0.000
 55        0.000   0.000   0.000   0.000
 56        0.000  -0.000   0.000   0.000
 57        0.000  -0.000   0.000   0.000
 58       -0.000  -0.000   0.000  -0.000
 59       -0.000  -0.000   0.000  -0.000
 60       -0.000  -0.000   0.000  -0.000
 61       -0.001  -0.000   0.000  -0.001
 62       -0.000   0.000   0.000   0.000
 63        0.001   0.000   0.000   0.001
 64       -0.000  -0.001   0.000  -0.001
 65       -0.000  -0.000   0.000  -0.001
 66       -0.001  -0.004   0.000  -0.004
 67        0.000   0.001   0.000   0.001
 68        0.000   0.000   0.000   0.001
 69        0.001   0.004   0.000   0.004
 70        0.001   0.000   0.000   0.001
 71        0.000  -0.000   0.000  -0.000
 72       -0.001  -0.000   0.000  -0.001
 73        0.001   0.000   0.000   0.001
 74        0.000  -0.000   0.000  -0.000
 75       -0.001  -0.000   0.000  -0.001
 76        0.000   0.001   0.000   0.001
 77        0.000   0.000   0.000   0.001
 78        0.001   0.004   0.000   0.005
 79        0.002   0.008   0.000   0.010
 80       -0.000   0.000   0.000   0.000
 81       -0.001  -0.005   0.000  -0.005
 82        0.002   0.008   0.000   0.010
 83       -0.000   0.000   0.000   0.000
 84       -0.001  -0.004   0.000  -0.005
 85        0.002   0.008   0.000   0.010
 86       -0.000   0.000   0.000   0.000
 87       -0.001  -0.005   0.000  -0.006
 88        0.002   0.008   0.000   0.010
 89       -0.000   0.000   0.000   0.000
 90       -0.001  -0.005   0.000  -0.005
 91        0.001   0.000   0.000   0.002
 92        0.000  -0.000   0.000  -0.000
 93       -0.001  -0.000   0.000  -0.001
 94        0.000   0.001   0.000   0.001
 95        0.000   0.000   0.000   0.001
 96        0.001   0.004   0.000   0.005
 97        0.000   0.001   0.000   0.001
 98        0.000   0.000   0.000   0.001
 99        0.001   0.004   0.000   0.005
100        0.001   0.000   0.000   0.001
101        0.000  -0.000   0.000  -0.000
102       -0.001  -0.000   0.000  -0.001
103       -0.001  -0.000   0.000  -0.001
104       -0.000   0.000   0.000   0.000
105        0.001   0.000   0.000   0.001
106       -0.000  -0.001   0.000  -0.001
107       -0.000  -0.000   0.000  -0.001
108       -0.001  -0.004   0.000  -0.004
109       -0.014  -0.049   0.000  -0.063
110        0.012   0.040   0.000   0.052
111       -0.011  -0.039   0.000  -0.050
112        0.015   0.052   0.000   0.066
113        0.014   0.052   0.000   0.066
114       -0.011  -0.039   0.000  -0.050
115        0.016   0.058   0.000   0.074
116        0.017   0.060   0.000   0.077
117        0.016   0.057   0.000   0.073
118        0.017   0.060   0.000   0.077
119        0.015   0.052   0.000   0.067
120       -0.011  -0.039   0.000  -0.050
121       -0.011  -0.039   0.000  -0.050
122        0.015   0.052   0.000   0.066
123       -0.014  -0.049   0.000  -0.063
124        0.012   0.040   0.000   0.052
125       -0.012  -0.049   0.000  -0.061
126       -0.011  -0.049   0.000  -0.061
127        0.013   0.054   0.000   0.067
128        0.013   0.054   0.000   0.066
129        0.012   0.054   0.000   0.066
130        0.013   0.055   0.000   0.067
131       -0.012  -0.037   0.000  -0.048
132       -0.012  -0.037   0.000  -0.048
133        0.002   0.030   0.000   0.032
134       -0.004  -0.079   0.000  -0.082
135        0.003   0.069   0.000   0.072
136        0.004   0.088   0.000   0.092
137       -0.002  -0.064   0.000  -0.066
138       -0.004  -0.086   0.000  -0.090
139       -0.002  -0.021   0.000  -0.022
140        0.004   0.084   0.000   0.088
141       -0.002  -0.026   0.000  -0.028
142        0.004   0.083   0.000   0.087
143       -0.002  -0.066   0.000  -0.069
144       -0.004  -0.086   0.000  -0.090
145        0.003   0.090   0.000   0.092
146        0.003   0.107   0.000   0.111
147        0.003   0.090   0.000   0.093
148        0.004   0.111   0.000   0.115
149        0.003   0.092   0.000   0.094
150        0.003   0.107   0.000   0.111
151        0.003   0.089   0.000   0.092
152        0.004   0.111   0.000   0.115
153       -0.002  -0.020   0.000  -0.022
154        0.004   0.084   0.000   0.088
155       -0.002  -0.066   0.000  -0.068
156       -0.004  -0.086   0.000  -0.090
157       -0.002  -0.066   0.000  -0.069
158       -0.004  -0.086   0.000  -0.090
159       -0.002  -0.022   0.000  -0.024
160        0.004   0.084   0.000   0.088
161        0.002   0.026   0.000   0.028
162       -0.004  -0.079   0.000  -0.083
163        0.003   0.068   0.000   0.071
164        0.004   0.088   0.000   0.092
165        0.010   0.811   0.000   0.822
------------------------------------------------
tot        0.094   1.858   1.675   3.627
 

 total amount of memory used by VASP on root node    84427. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :       5402. kBytes
   fftplans  :       6211. kBytes
   grid      :      20065. kBytes
   one-center:        108. kBytes
   wavefun   :      22641. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      113.201
                            User time (sec):      110.430
                          System time (sec):        2.771
                         Elapsed time (sec):      116.110
  
                   Maximum memory used (kb):      358988.
                   Average memory used (kb):           0.
  
                          Minor page faults:        79544
                          Major page faults:            6
                 Voluntary context switches:        34366
