 vasp.5.4.1 24Jun15 (build Nov 04 2015 15:37:08) gamma-only                     
  
 executed on           IFC91_ompi date 2018.02.01  13:01:59
 running on   48 total cores
 distrk:  each k-point on   48 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  24 cores,    2 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 1.97 125 1.97 155 2.23 139 2.23 159 2.23 143 2.23
   2  1.000  0.000  1.000- 126 1.97 131 1.97 157 2.23 141 2.23 153 2.24 137 2.24
   3  1.000  0.500  0.500- 127 1.97 130 1.97 133 2.23 149 2.23 145 2.23 161 2.23
   4  0.500  0.000  0.500- 128 1.97 129 1.97 135 2.23 151 2.23 147 2.23 163 2.23
   5  0.834  0.666  0.205- 123 1.96 109 1.96 162 1.97 134 1.97
   6  0.666  0.834  0.206- 110 1.96 124 1.96 164 1.98 136 1.98
   7  0.834  0.833  0.706- 111 1.96 121 1.96 158 1.97 138 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  0.294- 119 1.96 113 1.96 142 1.97 154 1.97
  10  0.334  0.334  0.294- 120 1.96 114 1.96 144 1.97 156 1.97
  11  0.166  0.334  0.795- 115 1.96 117 1.96 146 1.97 150 1.97
  12  0.334  0.166  0.794- 118 1.96 116 1.96 148 1.98 152 1.98
  13  0.799  0.477  0.123-  62 1.10
  14  0.688  0.413  0.109-  62 1.10
  15  0.745  0.464  0.013-  62 1.10
  16  0.701  0.023  0.122-  65 1.10
  17  0.812  0.086  0.109-  65 1.10
  18  0.755  0.036  0.013-  65 1.10
  19  0.024  0.798  0.624-  68 1.10
  20  0.087  0.687  0.609-  68 1.10
  21  0.037  0.745  0.513-  68 1.10
  22  0.476  0.702  0.624-  71 1.10
  23  0.413  0.813  0.609-  71 1.10
  24  0.463  0.756  0.513-  71 1.10
  25  0.201  0.977  0.377-  74 1.10
  26  0.312  0.913  0.391-  74 1.10
  27  0.255  0.964  0.487-  74 1.10
  28  0.299  0.523  0.377-  77 1.10
  29  0.188  0.587  0.391-  77 1.10
  30  0.245  0.536  0.487-  77 1.10
  31  0.976  0.298  0.877-  80 1.10
  32  0.913  0.187  0.891-  80 1.10
  33  0.963  0.245  0.987-  80 1.10
  34  0.524  0.202  0.877-  83 1.10
  35  0.587  0.313  0.891-  83 1.10
  36  0.537  0.256  0.987-  83 1.10
  37  0.201  0.523  0.877-  86 1.10
  38  0.312  0.587  0.891-  86 1.10
  39  0.255  0.536  0.987-  86 1.10
  40  0.299  0.977  0.878-  89 1.10
  41  0.188  0.914  0.891-  89 1.10
  42  0.245  0.964  0.987-  89 1.10
  43  0.976  0.202  0.377-  92 1.10
  44  0.913  0.314  0.391-  92 1.10
  45  0.963  0.256  0.487-  92 1.10
  46  0.524  0.298  0.377-  95 1.10
  47  0.587  0.186  0.391-  95 1.10
  48  0.537  0.244  0.487-  95 1.10
  49  0.799  0.023  0.623-  98 1.10
  50  0.688  0.087  0.609-  98 1.10
  51  0.745  0.036  0.513-  98 1.10
  52  0.701  0.477  0.623- 101 1.10
  53  0.812  0.413  0.609- 101 1.10
  54  0.755  0.464  0.513- 101 1.10
  55  0.024  0.702  0.123- 104 1.10
  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 1.10
  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 1.34 125 1.36  62 1.48
  62  0.731  0.475  0.085-  13 1.10  14 1.10  15 1.10  61 1.48
  63  0.879  0.542  0.342- 133 1.25 134 1.28 105 1.55
  64  0.823  0.934  0.099- 110 1.33 126 1.36  65 1.48
  65  0.769  0.025  0.085-  16 1.10  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  0.676  0.599- 111 1.33 127 1.36  68 1.48
  68  0.026  0.730  0.585-  19 1.10  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  0.824  0.600- 112 1.33 128 1.36  71 1.48
  71  0.474  0.770  0.586-  22 1.10  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 1.34 129 1.36  74 1.48
  74  0.269  0.975  0.415-  25 1.10  26 1.10  27 1.10  73 1.48
  75  0.121  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 1.10  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  0.177  0.901- 115 1.34 131 1.36  80 1.48
  80  0.974  0.230  0.915-  31 1.10  32 1.10  33 1.10  79 1.48
  81  0.042  0.379  0.658- 145 1.25 146 1.28  87 1.55
  82  0.434  0.324  0.901- 116 1.33 132 1.36  83 1.48
  83  0.526  0.270  0.915-  34 1.10  35 1.10  36 1.10  82 1.48
  84  0.459  0.121  0.658- 147 1.25 148 1.28  90 1.55
  85  0.323  0.434  0.901- 117 1.34 132 1.36  86 1.48
  86  0.269  0.525  0.915-  37 1.10  38 1.10  39 1.10  85 1.48
  87  0.121  0.458  0.658- 149 1.25 150 1.28  81 1.55
  88  0.176  0.066  0.901- 118 1.33 131 1.36  89 1.48
  89  0.230  0.975  0.915-  40 1.10  41 1.10  42 1.10  88 1.48
  90  0.379  0.042  0.658- 151 1.25 152 1.28  84 1.55
  91  0.066  0.324  0.401- 119 1.33 130 1.36  92 1.48
  92  0.974  0.270  0.415-  43 1.10  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  0.434  0.176  0.400- 120 1.33 129 1.36  95 1.48
  95  0.526  0.230  0.414-  46 1.10  47 1.10  48 1.10  94 1.48
  96  0.459  0.379  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 1.10  50 1.10  51 1.10  97 1.48
  99  0.879  0.958  0.842- 157 1.25 158 1.28  69 1.55
 100  0.823  0.566  0.599- 122 1.34 127 1.36 101 1.48
 101  0.769  0.475  0.585-  52 1.10  53 1.10  54 1.10 100 1.48
 102  0.621  0.542  0.842- 159 1.25 160 1.28  72 1.55
 103  0.935  0.823  0.099- 123 1.34 126 1.36 104 1.48
 104  0.026  0.770  0.085-  55 1.10  56 1.10  57 1.10 103 1.48
 105  0.958  0.621  0.342- 161 1.25 162 1.28  63 1.55
 106  0.565  0.676  0.099- 124 1.33 125 1.36 107 1.48
 107  0.474  0.730  0.085-  58 1.10  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 1.34 124 1.36   5 1.96
 110  0.788  0.857  0.142-  64 1.33 123 1.36   6 1.96
 111  0.857  0.712  0.642-  67 1.33 122 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 1.34 120 1.36   9 1.96
 114  0.212  0.357  0.358-  76 1.34 119 1.36  10 1.96
 115  0.142  0.212  0.858-  79 1.34 118 1.36  11 1.96
 116  0.358  0.288  0.858-  82 1.33 117 1.36  12 1.96
 117  0.288  0.357  0.858-  85 1.34 116 1.36  11 1.96
 118  0.212  0.143  0.858-  88 1.33 115 1.36  12 1.96
 119  0.143  0.288  0.358-  91 1.33 114 1.36   9 1.96
 120  0.357  0.212  0.358-  94 1.33 113 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 1.34 111 1.36   8 1.96
 123  0.858  0.788  0.142- 103 1.34 110 1.36   5 1.96
 124  0.642  0.712  0.142- 106 1.33 109 1.36   6 1.96
 125  0.585  0.585  0.071-  61 1.36 106 1.36   1 1.97
 126  0.915  0.915  0.071- 103 1.36  64 1.36   2 1.97
 127  0.915  0.585  0.571- 100 1.36  67 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-  73 1.36  94 1.36   4 1.97
 130  0.085  0.415  0.429-  76 1.36  91 1.36   3 1.97
 131  0.085  0.085  0.929-  79 1.36  88 1.36   2 1.97
 132  0.415  0.415  0.929-  85 1.36  82 1.36   1 1.97
 133  0.881  0.477  0.401-  63 1.25   3 2.23
 134  0.816  0.550  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  0.280-  66 1.28   6 1.98
 137  0.023  0.881  0.901-  69 1.25   2 2.24
 138  0.951  0.815  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  0.119  0.978  0.100-  75 1.25   2 2.23
 142  0.184  0.050  0.221-  75 1.28   9 1.97
 143  0.381  0.523  0.099-  78 1.25   1 2.23
 144  0.316  0.450  0.220-  78 1.28  10 1.97
 145  0.977  0.381  0.599-  81 1.25   3 2.23
 146  0.049  0.316  0.720-  81 1.28  11 1.97
 147  0.523  0.119  0.599-  84 1.25   4 2.23
 148  0.451  0.184  0.720-  84 1.28  12 1.98
 149  0.119  0.523  0.599-  87 1.25   3 2.23
 150  0.184  0.450  0.720-  87 1.28  11 1.97
 151  0.381  0.977  0.599-  90 1.25   4 2.23
 152  0.316  0.049  0.720-  90 1.28  12 1.98
 153  0.977  0.119  0.099-  93 1.25   2 2.24
 154  0.049  0.184  0.221-  93 1.28   9 1.97
 155  0.523  0.381  0.099-  96 1.25   1 2.23
 156  0.451  0.316  0.220-  96 1.28  10 1.97
 157  0.881  0.022  0.900-  99 1.25   2 2.23
 158  0.816  0.950  0.779-  99 1.28   7 1.97
 159  0.619  0.477  0.901- 102 1.25   1 2.23
 160  0.684  0.550  0.780- 102 1.28   8 1.97
 161  0.023  0.619  0.401- 105 1.25   3 2.23
 162  0.951  0.685  0.280- 105 1.28   5 1.97
 163  0.477  0.881  0.401- 108 1.25   4 2.23
 164  0.549  0.816  0.280- 108 1.28   6 1.98
 

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=    426
   number of dos      NEDOS =    301   number of ions     NIONS =    164
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  13488
   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  32
 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   =    250;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
   ROPT   =    0.00000
 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 =     684.0000    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 =  0.59E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      17.36       117.16
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.017687  1.923149 14.091370  1.035686
  Thomas-Fermi vector in A             =   2.151102
 
 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           84
 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 :     2847.33
      direct lattice vectors                 reciprocal lattice vectors
    13.852604179 -0.000035312  0.000147935     0.072188592 -0.000017483  0.000022889
     0.003360568 13.881652776  0.004586623     0.000000184  0.072037545 -0.000040380
    -0.004692779  0.008299881 14.806950379    -0.000000721 -0.000022314  0.067535864

  length of vectors
    13.852604180 13.881653941 14.806953449     0.072188598  0.072037556  0.067535867


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     2847.33
      direct lattice vectors                 reciprocal lattice vectors
    13.852604179 -0.000035312  0.000147935     0.072188592 -0.000017483  0.000022889
     0.003360568 13.881652776  0.004586623     0.000000184  0.072037545 -0.000040380
    -0.004692779  0.008299881 14.806950379    -0.000000721 -0.000022314  0.067535864

  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) 
   0.49992186  0.50003755  0.00000017
   0.99995224  0.00000545  0.99997175
   0.99985577  0.49998118  0.50002456
   0.50007684  0.00002502  0.50004125
   0.83386232  0.66640798  0.20546298
   0.66581361  0.83384722  0.20554111
   0.83413848  0.83346727  0.70557228
   0.66588219  0.66635411  0.70569664
   0.16577695  0.16643493  0.29446253
   0.33406571  0.33369575  0.29437190
   0.16603790  0.33364552  0.79453600
   0.33413860  0.16617170  0.79446328
   0.79892220  0.47689783  0.12266972
   0.68794654  0.41332917  0.10871195
   0.74520950  0.46353632  0.01278006
   0.70134736  0.02287690  0.12236019
   0.81234902  0.08645272  0.10868162
   0.75524330  0.03646124  0.01258605
   0.02401467  0.79763236  0.62354825
   0.08712222  0.68668261  0.60886660
   0.03691552  0.74479248  0.51333855
   0.47606690  0.70240990  0.62368466
   0.41297970  0.81345139  0.60902331
   0.46307977  0.75551267  0.51348428
   0.20123428  0.97658079  0.37731342
   0.31243423  0.91335320  0.39146107
   0.25501837  0.96352250  0.48725651
   0.29864358  0.52336202  0.37719822
   0.18752032  0.58669158  0.39131632
   0.24500834  0.53636593  0.48712891
   0.97587018  0.29816016  0.87695560
   0.91253689  0.18720226  0.89102726
   0.96254027  0.24461732  0.98691934
   0.52391906  0.20248831  0.87664464
   0.58722157  0.31337809  0.89095901
   0.53722762  0.25558191  0.98671015
   0.20085031  0.52306123  0.87744950
   0.31178118  0.58672573  0.89135726
   0.25463808  0.53641195  0.98730607
   0.29852829  0.97711617  0.87750711
   0.18756135  0.91351358  0.89137412
   0.24475722  0.96367659  0.98734739
   0.97569507  0.20237490  0.37667564
   0.91285011  0.31352585  0.39099253
   0.96288646  0.25563702  0.48671434
   0.52408750  0.29766653  0.37653109
   0.58703242  0.18648401  0.39090749
   0.53704651  0.24423750  0.48661069
   0.79893962  0.02328824  0.62277409
   0.68779522  0.08662678  0.60861695
   0.74523272  0.03646828  0.51280867
   0.70125308  0.47671445  0.62294122
   0.81233232  0.41328910  0.60879141
   0.75478945  0.46356001  0.51296803
   0.02406904  0.70190915  0.12309740
   0.08733587  0.81287795  0.10887986
   0.03738236  0.75529356  0.01305672
   0.47601288  0.79762863  0.12326989
   0.41270170  0.68675112  0.10891838
   0.46272236  0.74456457  0.01318952
   0.67679285  0.56567417  0.09897753
   0.73091697  0.47473601  0.08498741
   0.87915124  0.54217538  0.34225840
   0.82341017  0.93408315  0.09892408
   0.76941877  0.02511972  0.08482104
   0.62064265  0.95807903  0.34235502
   0.93437229  0.67641933  0.59936848
   0.02576224  0.73005294  0.58548705
   0.95863330  0.87889575  0.84197061
   0.56572219  0.82361548  0.59950418
   0.47429641  0.77007948  0.58564171
   0.54137523  0.62078399  0.84233568
   0.32314504  0.06568198  0.40085033
   0.26922896  0.97464223  0.41501252
   0.12055930  0.04221123  0.15815401
   0.17670911  0.43431281  0.40080852
   0.23065278  0.52530089  0.41490154
   0.37925582  0.45808912  0.15774570
   0.06522919  0.17661693  0.90090396
   0.97388898  0.23032648  0.91473323
   0.04159529  0.37904505  0.65780293
   0.43444674  0.32377843  0.90069260
   0.52587902  0.27016797  0.91454842
   0.45865675  0.12079379  0.65768628
   0.32306551  0.43437068  0.90102685
   0.26888512  0.52526630  0.91508384
   0.12072517  0.45795516  0.65780673
   0.17648065  0.06591422  0.90097159
   0.23049660  0.97489853  0.91511041
   0.37946194  0.04185122  0.65775677
   0.06560156  0.32354632  0.40055759
   0.97414878  0.27012014  0.41451459
   0.04126625  0.12102663  0.15805002
   0.43430582  0.17642001  0.40049750
   0.52576267  0.22988106  0.41440794
   0.45856182  0.37930765  0.15771934
   0.67696454  0.93431462  0.59914393
   0.73095573  0.02531183  0.58503983
   0.87930418  0.95766428  0.84193687
   0.82320485  0.56563409  0.59917361
   0.76918830  0.47465459  0.58517716
   0.62067113  0.54199746  0.84233903
   0.93466019  0.82337683  0.09900588
   0.02601485  0.76968166  0.08522321
   0.95828472  0.62108838  0.34225478
   0.56546573  0.67632122  0.09923545
   0.47405509  0.72995835  0.08534991
   0.54144279  0.87913500  0.34244375
   0.71213437  0.64264168  0.14175350
   0.78787382  0.85726546  0.14172679
   0.85730454  0.71191750  0.64201862
   0.64279432  0.78798060  0.64213430
   0.28760159  0.14266515  0.35809353
   0.21225968  0.35743045  0.35808854
   0.14234901  0.21211538  0.85820211
   0.35752037  0.28813293  0.85799812
   0.28774492  0.35739669  0.85824615
   0.21203433  0.14275637  0.85821817
   0.14263902  0.28798691  0.35792975
   0.35725604  0.21205708  0.35782821
   0.71243796  0.85728609  0.64185550
   0.78771419  0.64254886  0.64189223
   0.85755554  0.78790357  0.14175028
   0.64238994  0.71193788  0.14195223
   0.58507103  0.58486493  0.07094107
   0.91517723  0.91479272  0.07078019
   0.91488318  0.58493408  0.57115757
   0.58523764  0.91510786  0.57122337
   0.41484379  0.08494203  0.42879383
   0.08501705  0.41503084  0.42880632
   0.08470348  0.08518666  0.92909724
   0.41480752  0.41521597  0.92902345
   0.88087099  0.47749665  0.40101368
   0.81553147  0.54970387  0.27958141
   0.61895338  0.02267328  0.40112071
   0.68417517  0.95065284  0.27970368
   0.02341630  0.88071039  0.90061402
   0.95113283  0.81541125  0.77926102
   0.47669081  0.61888434  0.90114241
   0.54865995  0.68426423  0.77963524
   0.11901968  0.97750732  0.09963489
   0.18419557  0.05000078  0.22084382
   0.38086254  0.52283839  0.09908763
   0.31562084  0.45034135  0.22034502
   0.97683232  0.38083451  0.59905913
   0.04910563  0.31551731  0.72049175
   0.52333051  0.11901451  0.59885570
   0.45127552  0.18422788  0.72030080
   0.11898087  0.52264252  0.59907104
   0.18437092  0.45037985  0.72046280
   0.38119020  0.97724255  0.59900798
   0.31587814  0.04930985  0.72036218
   0.97656046  0.11923076  0.09933772
   0.04875589  0.18447800  0.22075421
   0.52317043  0.38118790  0.09884373
   0.45133269  0.31588214  0.22046298
   0.88088996  0.02244242  0.90039991
   0.81553224  0.94982137  0.77933691
   0.61902544  0.47722155  0.90097618
   0.68435449  0.54975818  0.77977280
   0.02302893  0.61931260  0.40100938
   0.95078449  0.68458012  0.27952545
   0.47681237  0.88089410  0.40131418
   0.54876264  0.81573840  0.27978870
 
 position of ions in cartesian coordinates  (Angst):
   6.92690000  6.94133000  0.00237000
  13.84725000  0.00834000 14.80668000
  13.84994000  6.94468000  7.40628000
   6.92502000  0.00448000  7.40416000
  11.55244000  9.25252000  3.04546000
   9.22509000 11.57686000  3.04736000
  11.55448000 11.57573000 10.45132000
   9.22313000  9.25593000 10.45237000
   2.29562000  2.31283000  4.36088000
   4.62742000  4.63468000  4.36033000
   2.29745000  4.63814000 11.76621000
   4.62552000  2.31332000 11.76439000
  11.06818000  6.62112000  1.81867000
   9.53073000  5.73857000  1.61169000
  10.32459000  6.43473000  0.19147000
   9.71499000  0.31856000  1.81199000
  11.25293000  1.20098000  1.60976000
  10.46215000  0.50622000  0.18664000
   0.33242000 11.07763000  9.23651000
   1.20632000  9.53734000  9.01862000
   0.51147000 10.34321000  7.60440000
   6.59420000  9.75577000  9.23816000
   5.72072000 11.29709000  9.02157000
   6.41499000 10.49201000  7.60667000
   2.78913000 13.55968000  5.59137000
   4.32926000 12.68209000  5.80058000
   3.53362000 13.37932000  7.21924000
   4.13698000  7.26825000  5.58760000
   2.59778000  8.14749000  5.79692000
   3.39352000  7.44968000  7.21539000
  13.51523000  4.14620000 12.98655000
  12.63746000  2.60604000 13.19439000
  13.32988000  3.40385000 14.61453000
   7.25421000  2.81813000 12.98144000
   8.13142000  4.35758000 13.19391000
   7.43823000  3.55607000 14.61142000
   2.77994000  7.26823000 12.99478000
   4.31677000  8.15211000 13.20102000
   3.52457000  7.45447000 14.62149000
   4.13456000 13.57126000 12.99773000
   2.59710000 12.68847000 13.20275000
   3.38913000 13.38561000 14.62406000
  13.51483000  2.81239000  5.57849000
  12.64457000  4.35547000  5.79098000
  13.33706000  3.55267000  7.20807000
   7.25921000  4.13521000  5.57672000
   8.13072000  2.59193000  5.78909000
   7.43803000  3.39444000  7.20642000
  11.06455000  0.32842000  9.22161000
   9.52519000  1.20755000  9.01226000
  10.32113000  0.51047000  7.59341000
   9.71286000  6.62273000  9.22615000
  11.25145000  5.74216000  9.01636000
  10.45495000  6.43921000  7.59773000
   0.33520000  9.74468000  1.82592000
   1.21205000 11.28499000  1.61592000
   0.52032000 10.48483000  0.19680000
   6.59612000 11.07341000  1.82898000
   5.71879000  9.53413000  1.61596000
   6.41235000 10.33588000  0.19878000
   9.37678000  7.85329000  1.46825000
  10.12630000  6.59080000  1.26069000
  12.17875000  7.52910000  5.07042000
  11.40905000 12.96741000  1.46917000
  10.65814000  0.34938000  1.25617000
   8.59913000 13.30254000  5.07372000
  12.94295000  9.39476000  8.87806000
   0.35658000 10.13920000  8.67263000
  13.27857000 12.20748000 12.47119000
   7.83668000 11.43810000  8.88069000
   6.57008000 10.69482000  8.67517000
   7.49759000  8.62448000 12.47535000
   4.47474000  0.91509000  5.93572000
   3.73085000 13.53308000  6.14958000
   1.66946000  0.58727000  2.34199000
   2.44746000  6.03230000  5.93677000
   3.19496000  7.29548000  6.14587000
   5.25448000  6.36033000  2.33789000
   0.89996000  2.45921000 13.34046000
  13.48738000  3.20487000 13.54561000
   0.57439000  5.26723000  9.74180000
   6.01508000  4.50204000 13.33806000
   7.28141000  3.75795000 13.54299000
   6.35091000  1.68226000  9.73895000
   4.47253000  6.03725000 13.34350000
   3.72223000  7.29915000 13.55205000
   1.67081000  6.36263000  9.74223000
   2.44071000  0.92247000 13.34097000
   3.19196000 13.54079000 13.55450000
   5.25359000  0.58641000  9.73962000
   0.90796000  4.49468000  5.93253000
  13.49346000  3.75312000  6.13908000
   0.57131000  1.68136000  2.34080000
   6.01498000  2.45231000  5.93102000
   7.28201000  3.19455000  6.13725000
   6.35281000  5.26671000  2.33715000
   9.37805000 12.97478000  8.87588000
  10.12298000  0.35620000  8.66288000
  12.17992000 13.30092000 12.47104000
  11.40262000  7.85688000  8.87465000
  10.65411000  6.59382000  8.66698000
   8.59578000  7.53079000 12.47505000
  12.94978000 11.43062000  1.46989000
   0.36256000 10.68516000  1.26543000
  13.27522000  8.62454000  5.07074000
   7.83498000  9.38926000  1.47256000
   6.56895000 10.13372000  1.26719000
   7.50174000 12.20667000  5.07466000
   9.86641000  8.92208000  2.10199000
  10.91632000 11.90141000  2.10259000
  11.87528000  9.88789000  9.50973000
   8.90401000 10.94378000  9.51176000
   3.98283000  1.98339000  5.30297000
   2.93987000  4.96469000  5.30387000
   1.96859000  2.95163000 12.70835000
   4.94953000  4.00687000 12.70571000
   3.98319000  4.96837000 12.70969000
   2.93368000  1.98881000 12.70828000
   1.97521000  4.00070000  5.30119000
   4.94796000  2.94666000  5.29937000
   9.86899000 11.90585000  9.50796000
  10.91104000  8.92494000  9.50753000
  11.88136000 10.93855000  2.10263000
   8.90050000  9.88403000  2.10524000
   8.10639000  8.11946000  1.05319000
  12.68033000 12.69939000  1.05237000
  12.67280000  8.12456000  8.45992000
   8.10746000 12.70793000  8.46236000
   5.74494000  1.18268000  6.34958000
   1.17709000  5.76487000  6.35123000
   1.16929000  1.19024000 13.75750000
   5.74320000  5.77158000 13.75797000
  12.20208000  6.63174000  5.94011000
  11.29777000  7.63309000  4.14239000
   8.57231000  0.31805000  5.93957000
   9.47949000 13.19893000  4.14602000
   0.32311000 12.23319000 13.33939000
  13.17475000 11.32569000 11.54236000
   6.60126000  8.59860000 13.34608000
   7.59901000  9.50517000 11.54724000
   1.65155000 13.57024000  1.47979000
   2.55072000  0.69592000  3.27028000
   5.27723000  7.25867000  1.46964000
   4.37265000  6.25330000  3.26475000
  13.53014000  5.29155000  8.87213000
   0.67792000  4.38588000 10.66974000
   7.24708000  1.65707000  8.86785000
   6.24858000  2.56335000 10.66637000
   1.64714000  7.26011000  8.87283000
   2.55215000  6.25799000 10.66995000
   5.28095000 13.57070000  8.87402000
   4.37252000  0.69047000 10.66664000
  13.52784000  1.65591000  1.47158000
   0.67498000  2.56269000  3.26955000
   7.24809000  5.29232000  1.46540000
   6.25216000  4.38678000  3.26590000
  12.19847000  0.31898000 13.33241000
  11.29678000 13.19153000 11.54408000
   8.57249000  6.63208000 13.34299000
   9.47828000  7.63800000 11.54868000
   0.31921000  8.60041000  5.94057000
  13.17183000  9.50539000  4.14220000
   6.60617000 12.23158000  5.94635000
   7.60322000 11.32610000  4.14664000
 


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


 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   108488. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :       5377. kBytes
   fftplans  :       9306. kBytes
   grid      :      30205. kBytes
   one-center:        108. kBytes
   wavefun   :      33492. kBytes
 
     INWAV:  cpu time    2.1085: real time    2.1745
 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          661 (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    0.0114


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


    POTLOK:  cpu time    0.5344: real time    0.5372
    SETDIJ:  cpu time    0.0439: real time    0.0743
    TRIAL :  cpu time    4.7541: real time    4.8753
    CORREC:  cpu time    1.6613: real time    1.6669
    CHARGE:  cpu time    0.3252: real time    0.3252
    --------------------------------------------
      LOOP:  cpu time    7.3338: real time    7.4963

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1070040E+04  (-0.1257673E-06)
 number of electron     683.9999996 magnetization       2.0000000
 augmentation part      115.3948858 magnetization       1.2155926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.81753924
  Ewald energy   TEWEN  =      3892.95791330
  -Hartree energ DENC   =    -45222.05475846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2728.60419078
  PAW double counting   =     64623.71718244   -66056.95618958
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6333.69332951
  atomic energy  EATOM  =     44538.56738690
  ---------------------------------------------------
  free energy    TOTEN  =     -1070.04006489 eV

  energy without entropy =    -1070.04006489  energy(sigma->0) =    -1070.04006489


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




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


    POTLOK:  cpu time    0.5330: real time    0.5342
    SETDIJ:  cpu time    0.0338: real time    0.0338
    TRIAL :  cpu time    4.6359: real time    4.6415
    CORREC:  cpu time    1.6255: real time    1.6279
    CHARGE:  cpu time    0.3250: real time    0.3250
    --------------------------------------------
      LOOP:  cpu time    7.1536: real time    7.1635

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1250010E-06  (-0.8259238E-07)
 number of electron     683.9999996 magnetization       2.0000000
 augmentation part      115.3948746 magnetization       1.2155888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       758.81753924
  Ewald energy   TEWEN  =      3892.95791330
  -Hartree energ DENC   =    -45222.06362204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2728.60455532
  PAW double counting   =     64623.74892255   -66056.99011437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6333.68264592
  atomic energy  EATOM  =     44538.56738690
  ---------------------------------------------------
  free energy    TOTEN  =     -1070.04006502 eV

  energy without entropy =    -1070.04006502  energy(sigma->0) =    -1070.04006502


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


  average scaling for gradient   0.9938


 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 -72.5085       2 -72.4239       3 -72.4730       4 -72.4231       5 -72.9839
       6 -72.8865       7 -73.0197       8 -72.9740       9 -73.0195      10 -72.9746
      11 -72.9842      12 -72.8864      13 -38.6880      14 -38.5310      15 -38.5950
      16 -38.6626      17 -38.5075      18 -38.5724      19 -38.6853      20 -38.5322
      21 -38.5972      22 -38.6712      23 -38.5104      24 -38.5765      25 -38.6762
      26 -38.5152      27 -38.5810      28 -38.6888      29 -38.5347      30 -38.5994
      31 -38.6791      32 -38.5218      33 -38.5845      34 -38.6638      35 -38.5158
      36 -38.5798      37 -38.6886      38 -38.5315      39 -38.5954      40 -38.6616
      41 -38.5069      42 -38.5724      43 -38.6823      44 -38.5305      45 -38.5945
      46 -38.6703      47 -38.5093      48 -38.5745      49 -38.6773      50 -38.5162
      51 -38.5820      52 -38.6925      53 -38.5368      54 -38.6017      55 -38.6783
      56 -38.5208      57 -38.5843      58 -38.6647      59 -38.5163      60 -38.5803
      61 -57.3809      62 -55.2789      63 -58.5313      64 -57.3581      65 -55.2535
      66 -58.4728      67 -57.3974      68 -55.2783      69 -58.5054      70 -57.3775
      71 -55.2590      72 -58.5270      73 -57.3795      74 -55.2643      75 -58.5073
      76 -57.3947      77 -55.2830      78 -58.5294      79 -57.3725      80 -55.2699
      81 -58.5280      82 -57.3666      83 -55.2589      84 -58.4701      85 -57.3811
      86 -55.2797      87 -58.5303      88 -57.3581      89 -55.2530      90 -58.4723
      91 -57.3969      92 -55.2776      93 -58.5031      94 -57.3774      95 -55.2596
      96 -58.5258      97 -57.3802      98 -55.2666      99 -58.5097     100 -57.3950
     101 -55.2849     102 -58.5309     103 -57.3724     104 -55.2690     105 -58.5268
     106 -57.3665     107 -55.2597     108 -58.4698     109 -71.5618     110 -71.5189
     111 -71.5805     112 -71.5643     113 -71.5676     114 -71.5750     115 -71.5560
     116 -71.5252     117 -71.5621     118 -71.5188     119 -71.5796     120 -71.5619
     121 -71.5714     122 -71.5765     123 -71.5560     124 -71.5251     125 -70.9412
     126 -70.9309     127 -70.9541     128 -70.9287     129 -70.9273     130 -70.9500
     131 -70.9308     132 -70.9414     133 -77.3253     134 -77.5219     135 -77.2645
     136 -77.4515     137 -77.2801     138 -77.4965     139 -77.3197     140 -77.5103
     141 -77.2865     142 -77.5082     143 -77.3226     144 -77.5216     145 -77.3169
     146 -77.5185     147 -77.2569     148 -77.4489     149 -77.3229     150 -77.5208
     151 -77.2635     152 -77.4512     153 -77.2792     154 -77.4962     155 -77.3192
     156 -77.5096     157 -77.2890     158 -77.5077     159 -77.3237     160 -77.5226
     161 -77.3145     162 -77.5169     163 -77.2561     164 -77.4487
 
 
 
 E-fermi :  -1.4540     XC(G=0):  -5.9497     alpha+bet : -4.3972


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.3436      1.00000
      2     -24.3332      1.00000
      3     -24.2831      1.00000
      4     -24.2725      1.00000
      5     -24.2520      1.00000
      6     -24.2442      1.00000
      7     -24.2408      1.00000
      8     -24.2339      1.00000
      9     -23.8788      1.00000
     10     -23.8710      1.00000
     11     -23.8616      1.00000
     12     -23.8608      1.00000
     13     -23.8061      1.00000
     14     -23.7984      1.00000
     15     -23.7931      1.00000
     16     -23.7915      1.00000
     17     -23.4898      1.00000
     18     -23.4876      1.00000
     19     -23.4312      1.00000
     20     -23.4289      1.00000
     21     -23.3912      1.00000
     22     -23.3887      1.00000
     23     -23.3787      1.00000
     24     -23.3764      1.00000
     25     -22.1028      1.00000
     26     -22.0835      1.00000
     27     -22.0410      1.00000
     28     -22.0216      1.00000
     29     -21.9911      1.00000
     30     -21.9750      1.00000
     31     -21.9725      1.00000
     32     -21.9564      1.00000
     33     -21.4565      1.00000
     34     -21.4524      1.00000
     35     -21.3970      1.00000
     36     -21.3929      1.00000
     37     -21.3330      1.00000
     38     -21.3288      1.00000
     39     -21.3188      1.00000
     40     -21.3146      1.00000
     41     -19.3437      1.00000
     42     -19.3331      1.00000
     43     -19.3130      1.00000
     44     -19.3055      1.00000
     45     -19.2249      1.00000
     46     -19.2092      1.00000
     47     -19.1935      1.00000
     48     -19.1797      1.00000
     49     -17.8701      1.00000
     50     -17.8694      1.00000
     51     -17.8538      1.00000
     52     -17.8530      1.00000
     53     -17.8234      1.00000
     54     -17.8225      1.00000
     55     -17.8083      1.00000
     56     -17.8076      1.00000
     57     -15.0468      1.00000
     58     -15.0378      1.00000
     59     -15.0317      1.00000
     60     -15.0292      1.00000
     61     -15.0252      1.00000
     62     -15.0249      1.00000
     63     -15.0171      1.00000
     64     -15.0135      1.00000
     65     -14.3501      1.00000
     66     -14.3415      1.00000
     67     -14.3354      1.00000
     68     -14.3269      1.00000
     69     -14.3018      1.00000
     70     -14.2899      1.00000
     71     -14.2892      1.00000
     72     -14.2772      1.00000
     73     -12.7796      1.00000
     74     -12.7600      1.00000
     75     -12.7392      1.00000
     76     -12.7305      1.00000
     77     -12.7185      1.00000
     78     -12.7173      1.00000
     79     -12.7125      1.00000
     80     -12.6978      1.00000
     81     -12.2314      1.00000
     82     -12.2199      1.00000
     83     -12.1536      1.00000
     84     -12.1409      1.00000
     85     -11.8450      1.00000
     86     -11.8428      1.00000
     87     -11.7642      1.00000
     88     -11.7545      1.00000
     89     -11.4388      1.00000
     90     -11.4379      1.00000
     91     -11.4286      1.00000
     92     -11.4280      1.00000
     93     -11.3807      1.00000
     94     -11.3807      1.00000
     95     -11.3780      1.00000
     96     -11.3672      1.00000
     97     -10.0939      1.00000
     98      -9.9740      1.00000
     99      -9.9609      1.00000
    100      -9.9197      1.00000
    101      -9.9000      1.00000
    102      -9.8810      1.00000
    103      -9.8411      1.00000
    104      -9.8231      1.00000
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    128      -8.5883      1.00000
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    344      -1.1892      0.00000
    345      -1.0481      0.00000
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    347      -0.8955      0.00000
    348      -0.8880      0.00000
    349       0.7042      0.00000
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    352       0.7814      0.00000
    353       0.7865      0.00000
    354       0.7997      0.00000
    355       0.8035      0.00000
    356       0.8186      0.00000
    357       2.1181      0.00000
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    426       5.8247      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.3418      1.00000
      2     -24.3315      1.00000
      3     -24.2892      1.00000
      4     -24.2795      1.00000
      5     -24.2446      1.00000
      6     -24.2339      1.00000
      7     -24.1823      1.00000
      8     -24.1712      1.00000
      9     -23.8825      1.00000
     10     -23.8746      1.00000
     11     -23.8400      1.00000
     12     -23.8394      1.00000
     13     -23.8035      1.00000
     14     -23.7955      1.00000
     15     -23.7703      1.00000
     16     -23.7687      1.00000
     17     -23.4882      1.00000
     18     -23.4860      1.00000
     19     -23.4298      1.00000
     20     -23.4274      1.00000
     21     -23.3783      1.00000
     22     -23.3759      1.00000
     23     -23.3176      1.00000
     24     -23.3152      1.00000
     25     -22.1006      1.00000
     26     -22.0815      1.00000
     27     -22.0391      1.00000
     28     -22.0205      1.00000
     29     -21.9752      1.00000
     30     -21.9561      1.00000
     31     -21.9109      1.00000
     32     -21.8917      1.00000
     33     -21.4547      1.00000
     34     -21.4507      1.00000
     35     -21.3942      1.00000
     36     -21.3897      1.00000
     37     -21.3182      1.00000
     38     -21.3140      1.00000
     39     -21.2559      1.00000
     40     -21.2516      1.00000
     41     -19.3419      1.00000
     42     -19.3128      1.00000
     43     -19.2879      1.00000
     44     -19.2601      1.00000
     45     -19.2032      1.00000
     46     -19.1741      1.00000
     47     -19.1697      1.00000
     48     -19.1403      1.00000
     49     -17.8724      1.00000
     50     -17.8716      1.00000
     51     -17.8478      1.00000
     52     -17.8470      1.00000
     53     -17.8230      1.00000
     54     -17.8218      1.00000
     55     -17.8023      1.00000
     56     -17.8016      1.00000
     57     -15.0510      1.00000
     58     -15.0368      1.00000
     59     -15.0325      1.00000
     60     -15.0241      1.00000
     61     -15.0191      1.00000
     62     -15.0189      1.00000
     63     -15.0121      1.00000
     64     -15.0075      1.00000
     65     -14.3516      1.00000
     66     -14.3429      1.00000
     67     -14.3317      1.00000
     68     -14.3232      1.00000
     69     -14.3015      1.00000
     70     -14.2897      1.00000
     71     -14.2856      1.00000
     72     -14.2735      1.00000
     73     -12.7806      1.00000
     74     -12.7611      1.00000
     75     -12.7408      1.00000
     76     -12.7353      1.00000
     77     -12.7221      1.00000
     78     -12.7163      1.00000
     79     -12.6739      1.00000
     80     -12.6536      1.00000
     81     -12.2317      1.00000
     82     -12.1882      1.00000
     83     -12.1559      1.00000
     84     -12.1157      1.00000
     85     -11.8454      1.00000
     86     -11.8111      1.00000
     87     -11.7650      1.00000
     88     -11.7326      1.00000
     89     -11.4443      1.00000
     90     -11.4343      1.00000
     91     -11.4143      1.00000
     92     -11.4049      1.00000
     93     -11.3726      1.00000
     94     -11.3688      1.00000
     95     -11.3551      1.00000
     96     -11.3480      1.00000
     97     -10.0840      1.00000
     98      -9.9722      1.00000
     99      -9.9454      1.00000
    100      -9.9311      1.00000
    101      -9.8999      1.00000
    102      -9.8801      1.00000
    103      -9.8620      1.00000
    104      -9.8421      1.00000
    105      -9.7565      1.00000
    106      -9.7509      1.00000
    107      -9.7408      1.00000
    108      -9.7138      1.00000
    109      -9.6880      1.00000
    110      -9.6591      1.00000
    111      -9.6022      1.00000
    112      -9.5757      1.00000
    113      -9.3841      1.00000
    114      -9.1948      1.00000
    115      -9.1630      1.00000
    116      -9.1309      1.00000
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    120      -9.0169      1.00000
    121      -8.9328      1.00000
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    123      -8.9021      1.00000
    124      -8.7537      1.00000
    125      -8.7426      1.00000
    126      -8.6343      1.00000
    127      -8.6223      1.00000
    128      -8.5805      1.00000
    129      -8.5271      1.00000
    130      -8.5064      1.00000
    131      -8.4462      1.00000
    132      -8.3974      1.00000
    133      -8.3671      1.00000
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    135      -8.3225      1.00000
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    141      -8.1771      1.00000
    142      -8.1744      1.00000
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    149      -7.8269      1.00000
    150      -7.8081      1.00000
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    154      -7.2864      1.00000
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    160      -7.1860      1.00000
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    165      -7.1223      1.00000
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    167      -7.0757      1.00000
    168      -7.0447      1.00000
    169      -6.9828      1.00000
    170      -6.9380      1.00000
    171      -6.9221      1.00000
    172      -6.9192      1.00000
    173      -6.8772      1.00000
    174      -6.8605      1.00000
    175      -6.8012      1.00000
    176      -6.7834      1.00000
    177      -6.7681      1.00000
    178      -6.7475      1.00000
    179      -6.7177      1.00000
    180      -6.7037      1.00000
    181      -6.6818      1.00000
    182      -6.6566      1.00000
    183      -6.6444      1.00000
    184      -6.6090      1.00000
    185      -6.6035      1.00000
    186      -6.5892      1.00000
    187      -6.5779      1.00000
    188      -6.5372      1.00000
    189      -6.4939      1.00000
    190      -6.4804      1.00000
    191      -6.4800      1.00000
    192      -6.4653      1.00000
    193      -6.4509      1.00000
    194      -6.4125      1.00000
    195      -6.4110      1.00000
    196      -6.3750      1.00000
    197      -6.3638      1.00000
    198      -6.3511      1.00000
    199      -6.3281      1.00000
    200      -6.3198      1.00000
    201      -6.2238      1.00000
    202      -6.2210      1.00000
    203      -6.2037      1.00000
    204      -6.1986      1.00000
    205      -6.1887      1.00000
    206      -6.1868      1.00000
    207      -6.1660      1.00000
    208      -6.1462      1.00000
    209      -6.1110      1.00000
    210      -6.1050      1.00000
    211      -6.0947      1.00000
    212      -6.0790      1.00000
    213      -6.0409      1.00000
    214      -6.0334      1.00000
    215      -5.9883      1.00000
    216      -5.9776      1.00000
    217      -5.9691      1.00000
    218      -5.9629      1.00000
    219      -5.9585      1.00000
    220      -5.9551      1.00000
    221      -5.7749      1.00000
    222      -5.6880      1.00000
    223      -5.6130      1.00000
    224      -5.5773      1.00000
    225      -5.5404      1.00000
    226      -5.3786      1.00000
    227      -5.3532      1.00000
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    229      -5.2587      1.00000
    230      -5.2137      1.00000
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    235      -5.1502      1.00000
    236      -5.1294      1.00000
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    238      -5.0988      1.00000
    239      -5.0617      1.00000
    240      -5.0504      1.00000
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    242      -5.0276      1.00000
    243      -4.9668      1.00000
    244      -4.9208      1.00000
    245      -4.8548      1.00000
    246      -4.7915      1.00000
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    250      -4.6949      1.00000
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    255      -4.5681      1.00000
    256      -4.5465      1.00000
    257      -4.5401      1.00000
    258      -4.5322      1.00000
    259      -4.5287      1.00000
    260      -4.4812      1.00000
    261      -4.4632      1.00000
    262      -4.4399      1.00000
    263      -4.4235      1.00000
    264      -4.4086      1.00000
    265      -4.3654      1.00000
    266      -4.3261      1.00000
    267      -4.3254      1.00000
    268      -4.2929      1.00000
    269      -4.2040      1.00000
    270      -4.1839      1.00000
    271      -4.1363      1.00000
    272      -4.1302      1.00000
    273      -4.1259      1.00000
    274      -4.1027      1.00000
    275      -4.0926      1.00000
    276      -4.0819      1.00000
    277      -4.0384      1.00000
    278      -4.0266      1.00000
    279      -4.0200      1.00000
    280      -3.9796      1.00000
    281      -3.9663      1.00000
    282      -3.9507      1.00000
    283      -3.8897      1.00000
    284      -3.8635      1.00000
    285      -3.8080      1.00000
    286      -3.7657      1.00000
    287      -3.7614      1.00000
    288      -3.7439      1.00000
    289      -3.7042      1.00000
    290      -3.7006      1.00000
    291      -3.6738      1.00000
    292      -3.6602      1.00000
    293      -3.6537      1.00000
    294      -3.6450      1.00000
    295      -3.6172      1.00000
    296      -3.5995      1.00000
    297      -3.5706      1.00000
    298      -3.5626      1.00000
    299      -3.5250      1.00000
    300      -3.5106      1.00000
    301      -3.5105      1.00000
    302      -3.4795      1.00000
    303      -3.4764      1.00000
    304      -3.4469      1.00000
    305      -3.4346      1.00000
    306      -3.4247      1.00000
    307      -3.3913      1.00000
    308      -3.3806      1.00000
    309      -3.3139      1.00000
    310      -3.2933      1.00000
    311      -3.2894      1.00000
    312      -3.2635      1.00000
    313      -3.2474      1.00000
    314      -3.2127      1.00000
    315      -3.1221      1.00000
    316      -3.0952      1.00000
    317      -3.0791      1.00000
    318      -3.0473      1.00000
    319      -3.0413      1.00000
    320      -3.0230      1.00000
    321      -3.0107      1.00000
    322      -2.9983      1.00000
    323      -2.9895      1.00000
    324      -2.9847      1.00000
    325      -2.9572      1.00000
    326      -2.9470      1.00000
    327      -2.8966      1.00000
    328      -2.8781      1.00000
    329      -2.8743      1.00000
    330      -2.8484      1.00000
    331      -2.8326      1.00000
    332      -2.7943      1.00000
    333      -2.6721      1.00000
    334      -2.4843      1.00000
    335      -2.1127      1.00000
    336      -2.0250      1.00000
    337      -2.0216      1.00000
    338      -1.9385      1.00000
    339      -1.9079      1.00000
    340      -1.7478      1.00000
    341      -1.5801      1.00000
    342      -1.2192      0.00000
    343      -1.1558      0.00000
    344      -1.1338      0.00000
    345      -1.0251      0.00000
    346      -0.9351      0.00000
    347      -0.8562      0.00000
    348      -0.7734      0.00000
    349       0.7061      0.00000
    350       0.7446      0.00000
    351       0.7686      0.00000
    352       0.7791      0.00000
    353       0.7846      0.00000
    354       0.8060      0.00000
    355       0.8314      0.00000
    356       0.8475      0.00000
    357       2.1222      0.00000
    358       2.1636      0.00000
    359       2.1839      0.00000
    360       2.2311      0.00000
    361       2.2526      0.00000
    362       2.2908      0.00000
    363       2.4158      0.00000
    364       2.4518      0.00000
    365       2.5547      0.00000
    366       2.5743      0.00000
    367       2.5752      0.00000
    368       2.5974      0.00000
    369       2.6144      0.00000
    370       2.7279      0.00000
    371       2.7517      0.00000
    372       2.7623      0.00000
    373       2.7673      0.00000
    374       2.7723      0.00000
    375       2.8232      0.00000
    376       2.8310      0.00000
    377       2.9952      0.00000
    378       3.0131      0.00000
    379       3.0226      0.00000
    380       3.0800      0.00000
    381       3.0901      0.00000
    382       3.1301      0.00000
    383       3.1837      0.00000
    384       3.2378      0.00000
    385       3.2485      0.00000
    386       3.4745      0.00000
    387       3.5826      0.00000
    388       3.5941      0.00000
    389       3.6987      0.00000
    390       3.7012      0.00000
    391       3.8013      0.00000
    392       3.9204      0.00000
    393       3.9389      0.00000
    394       4.0601      0.00000
    395       4.0702      0.00000
    396       4.0857      0.00000
    397       4.0894      0.00000
    398       4.2452      0.00000
    399       4.2466      0.00000
    400       4.2809      0.00000
    401       4.2939      0.00000
    402       4.2961      0.00000
    403       4.3074      0.00000
    404       4.3202      0.00000
    405       4.3882      0.00000
    406       4.4305      0.00000
    407       4.6549      0.00000
    408       4.7720      0.00000
    409       4.8156      0.00000
    410       4.8487      0.00000
    411       4.8538      0.00000
    412       4.9683      0.00000
    413       5.1100      0.00000
    414       5.1480      0.00000
    415       5.2325      0.00000
    416       5.2877      0.00000
    417       5.3432      0.00000
    418       5.3550      0.00000
    419       5.3873      0.00000
    420       5.4646      0.00000
    421       5.4838      0.00000
    422       5.5542      0.00000
    423       5.6130      0.00000
    424       5.6755      0.00000
    425       5.7191      0.00000
    426       5.8411      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
 -9.562  -0.253   0.222  -0.250   0.000   0.327   0.196  -0.175
 -0.253  -9.670   0.007  -0.339   0.079   0.196   0.410  -0.003
  0.222   0.007  -9.484   0.006  -0.003  -0.175  -0.003   0.269
 -0.250  -0.339   0.006  -9.658  -0.078   0.194   0.263  -0.002
  0.000   0.079  -0.003  -0.078  -9.433  -0.000  -0.063   0.003
  0.327   0.196  -0.175   0.194  -0.000   6.742  -0.145   0.131
  0.196   0.410  -0.003   0.263  -0.063  -0.145   6.681   0.001
 -0.175  -0.003   0.269  -0.002   0.003   0.131   0.001   6.784
  0.194   0.263  -0.002   0.401   0.063  -0.144  -0.193  -0.000
 -0.000  -0.063   0.003   0.063   0.229   0.000   0.047  -0.002
  0.077   0.043   0.011   0.044  -0.001  -0.036  -0.022  -0.004
  0.141   0.079   0.020   0.080  -0.002  -0.064  -0.039  -0.007
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 pseudopotential strength for first ion, spin component:           2
 -8.969   0.004   0.152   0.003   0.000  -0.150  -0.001  -0.116
  0.004  -8.967  -0.076  -0.068   0.099  -0.001  -0.150   0.057
  0.152  -0.076  -9.088  -0.076  -0.003  -0.116   0.057  -0.061
  0.003  -0.068  -0.076  -8.964  -0.098  -0.000   0.053   0.057
  0.000   0.099  -0.003  -0.098  -9.032  -0.000  -0.074   0.003
 -0.150  -0.001  -0.116  -0.000  -0.000   7.098  -0.011   0.082
 -0.001  -0.150   0.057   0.053  -0.074  -0.011   7.095  -0.036
 -0.116   0.057  -0.061   0.057   0.003   0.082  -0.036   7.047
 -0.000   0.053   0.057  -0.153   0.073  -0.011  -0.049  -0.036
 -0.000  -0.074   0.003   0.073  -0.104   0.000   0.050  -0.002
  0.025   0.014   0.004   0.014  -0.001  -0.019  -0.010  -0.003
  0.045   0.025   0.007   0.024  -0.001  -0.034  -0.019  -0.006
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.841  -0.139   0.044  -0.137   0.001  -0.045   0.030  -0.006   0.030  -0.000  -0.002  -0.022  -0.000  -0.000  -0.000  -0.000
 -0.139   1.775   0.043  -0.149  -0.014   0.030  -0.046  -0.009   0.040  -0.008   0.053  -0.019  -0.000  -0.000   0.000   0.000
  0.044   0.043   1.939   0.042  -0.000  -0.006  -0.009  -0.072  -0.009  -0.000  -0.044   0.002   0.000  -0.000   0.000   0.000
 -0.137  -0.149   0.042   1.781   0.015   0.030   0.040  -0.009  -0.047   0.007   0.052  -0.020  -0.000  -0.000  -0.000   0.000
  0.001  -0.014  -0.000   0.015   1.946  -0.000  -0.008  -0.000   0.007  -0.076   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.045   0.030  -0.006   0.030  -0.000   0.036   0.025  -0.008   0.025   0.000   0.127  -0.013   0.000  -0.000   0.000  -0.000
  0.030  -0.046  -0.009   0.040  -0.008   0.025   0.049  -0.003   0.014   0.012   0.081  -0.008  -0.000  -0.000  -0.000   0.000
 -0.006  -0.009  -0.072  -0.009  -0.000  -0.008  -0.003   0.015  -0.003  -0.000   0.008  -0.001  -0.000  -0.000  -0.000   0.000
  0.030   0.040  -0.009  -0.047   0.007   0.025   0.014  -0.003   0.049  -0.011   0.082  -0.008  -0.000  -0.000  -0.000   0.000
 -0.000  -0.008  -0.000   0.007  -0.076   0.000   0.012  -0.000  -0.011   0.020  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.002   0.053  -0.044   0.052   0.000   0.127   0.081   0.008   0.082  -0.000   1.506  -0.193  -0.000  -0.000   0.000   0.000
 -0.022  -0.019   0.002  -0.020  -0.000  -0.013  -0.008  -0.001  -0.008   0.000  -0.193   0.032   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.234   0.072   0.113  -0.023
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.072   0.248   0.072  -0.007
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.113   0.072   0.234  -0.011
 -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.023  -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
  0.000   0.000   0.000   0.000  -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
  0.101   0.129  -0.036   0.127   0.000  -0.043  -0.040   0.013  -0.040  -0.000  -0.076   0.011  -0.000   0.000   0.000  -0.000
  0.129   0.166  -0.045   0.138   0.015  -0.041  -0.062   0.012  -0.044  -0.003  -0.075   0.002  -0.000   0.000   0.000  -0.000
 -0.036  -0.045   0.007  -0.044   0.000   0.013   0.013  -0.014   0.013  -0.000   0.014   0.005  -0.000  -0.000  -0.000   0.000
  0.127   0.138  -0.044   0.161  -0.014  -0.040  -0.044   0.012  -0.060   0.003  -0.075   0.002  -0.000   0.000   0.000  -0.000
  0.000   0.015   0.000  -0.014   0.006  -0.000  -0.003   0.000   0.002  -0.014  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.043  -0.041   0.013  -0.040  -0.000   0.011   0.011  -0.003   0.011   0.000   0.017   0.001   0.000  -0.000  -0.000   0.000
 -0.040  -0.062   0.013  -0.044  -0.003   0.011   0.016  -0.004   0.012   0.001   0.020   0.001   0.000  -0.000  -0.000   0.000
  0.013   0.012  -0.014   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
 -0.040  -0.044   0.013  -0.060   0.002   0.011   0.012  -0.004   0.015  -0.001   0.020   0.001   0.000  -0.000   0.000   0.000
 -0.000  -0.003  -0.000   0.003  -0.014   0.000   0.001  -0.000  -0.001   0.002   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.076  -0.075   0.014  -0.075  -0.000   0.017   0.020  -0.005   0.020   0.000  -0.006   0.012   0.000  -0.000  -0.000   0.000
  0.011   0.002   0.005   0.002  -0.000   0.001   0.001  -0.000   0.001   0.000   0.012  -0.002  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -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  -0.002  -0.004  -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  -0.004  -0.001  -0.002   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        0.335   0.353   9.087   9.775
  2        0.333   0.350   9.094   9.777
  3        0.333   0.350   9.091   9.774
  4        0.333   0.351   9.091   9.776
  5        0.397   0.397   9.110   9.904
  6        0.394   0.392   9.113   9.900
  7        0.399   0.400   9.107   9.906
  8        0.397   0.397   9.111   9.904
  9        0.399   0.400   9.107   9.906
 10        0.397   0.397   9.111   9.905
 11        0.397   0.397   9.110   9.905
 12        0.394   0.392   9.113   9.899
 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   0.684
 17        0.630   0.046   0.000   0.676
 18        0.630   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        0.630   0.045   0.000   0.676
 22        0.639   0.045   0.000   0.684
 23        0.629   0.046   0.000   0.675
 24        0.630   0.045   0.000   0.675
 25        0.639   0.045   0.000   0.684
 26        0.629   0.046   0.000   0.675
 27        0.630   0.045   0.000   0.676
 28        0.639   0.045   0.000   0.684
 29        0.630   0.046   0.000   0.675
 30        0.630   0.045   0.000   0.675
 31        0.639   0.045   0.000   0.684
 32        0.630   0.046   0.000   0.675
 33        0.630   0.045   0.000   0.675
 34        0.639   0.045   0.000   0.684
 35        0.630   0.046   0.000   0.676
 36        0.631   0.045   0.000   0.676
 37        0.639   0.045   0.000   0.684
 38        0.630   0.046   0.000   0.676
 39        0.630   0.045   0.000   0.676
 40        0.639   0.045   0.000   0.684
 41        0.630   0.046   0.000   0.676
 42        0.630   0.045   0.000   0.676
 43        0.639   0.045   0.000   0.684
 44        0.629   0.046   0.000   0.675
 45        0.630   0.045   0.000   0.675
 46        0.639   0.045   0.000   0.684
 47        0.629   0.046   0.000   0.675
 48        0.630   0.045   0.000   0.675
 49        0.639   0.045   0.000   0.684
 50        0.629   0.046   0.000   0.675
 51        0.630   0.045   0.000   0.675
 52        0.639   0.045   0.000   0.684
 53        0.630   0.046   0.000   0.675
 54        0.630   0.045   0.000   0.676
 55        0.639   0.045   0.000   0.684
 56        0.630   0.046   0.000   0.675
 57        0.630   0.045   0.000   0.675
 58        0.639   0.045   0.000   0.684
 59        0.630   0.046   0.000   0.676
 60        0.631   0.045   0.000   0.676
 61        0.865   1.744   0.000   2.609
 62        0.840   1.823   0.000   2.662
 63        0.871   1.715   0.000   2.586
 64        0.864   1.745   0.000   2.609
 65        0.840   1.823   0.000   2.663
 66        0.871   1.714   0.000   2.585
 67        0.864   1.744   0.000   2.608
 68        0.840   1.823   0.000   2.663
 69        0.871   1.715   0.000   2.585
 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        0.865   1.744   0.000   2.609
 74        0.840   1.823   0.000   2.663
 75        0.871   1.715   0.000   2.586
 76        0.865   1.744   0.000   2.609
 77        0.840   1.823   0.000   2.663
 78        0.871   1.715   0.000   2.586
 79        0.865   1.744   0.000   2.609
 80        0.840   1.823   0.000   2.662
 81        0.871   1.715   0.000   2.586
 82        0.864   1.745   0.000   2.609
 83        0.840   1.823   0.000   2.663
 84        0.871   1.715   0.000   2.585
 85        0.865   1.744   0.000   2.609
 86        0.840   1.823   0.000   2.662
 87        0.871   1.715   0.000   2.586
 88        0.864   1.745   0.000   2.609
 89        0.840   1.823   0.000   2.663
 90        0.871   1.714   0.000   2.585
 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        0.864   1.744   0.000   2.609
 95        0.840   1.823   0.000   2.662
 96        0.871   1.715   0.000   2.586
 97        0.865   1.744   0.000   2.609
 98        0.840   1.823   0.000   2.663
 99        0.871   1.714   0.000   2.585
100        0.865   1.744   0.000   2.609
101        0.840   1.823   0.000   2.663
102        0.871   1.715   0.000   2.586
103        0.865   1.744   0.000   2.609
104        0.840   1.823   0.000   2.662
105        0.871   1.715   0.000   2.586
106        0.864   1.745   0.000   2.609
107        0.840   1.823   0.000   2.663
108        0.871   1.714   0.000   2.585
109        1.241   2.635   0.000   3.876
110        1.241   2.637   0.000   3.877
111        1.240   2.638   0.000   3.877
112        1.240   2.638   0.000   3.878
113        1.241   2.635   0.000   3.876
114        1.241   2.634   0.000   3.876
115        1.241   2.635   0.000   3.876
116        1.241   2.637   0.000   3.877
117        1.241   2.635   0.000   3.876
118        1.241   2.637   0.000   3.877
119        1.240   2.637   0.000   3.877
120        1.240   2.637   0.000   3.877
121        1.241   2.636   0.000   3.877
122        1.241   2.635   0.000   3.876
123        1.241   2.635   0.000   3.876
124        1.241   2.637   0.000   3.877
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        1.240   2.670   0.000   3.910
129        1.240   2.670   0.000   3.910
130        1.240   2.670   0.000   3.909
131        1.239   2.671   0.000   3.910
132        1.239   2.671   0.000   3.910
133        1.584   3.537   0.000   5.121
134        1.579   3.526   0.000   5.105
135        1.583   3.538   0.000   5.121
136        1.579   3.528   0.000   5.106
137        1.584   3.538   0.000   5.122
138        1.579   3.527   0.000   5.106
139        1.584   3.537   0.000   5.121
140        1.579   3.527   0.000   5.106
141        1.584   3.539   0.000   5.122
142        1.579   3.527   0.000   5.106
143        1.584   3.537   0.000   5.121
144        1.579   3.527   0.000   5.106
145        1.584   3.537   0.000   5.121
146        1.579   3.526   0.000   5.105
147        1.584   3.538   0.000   5.121
148        1.579   3.528   0.000   5.106
149        1.584   3.537   0.000   5.121
150        1.579   3.526   0.000   5.105
151        1.583   3.538   0.000   5.121
152        1.579   3.528   0.000   5.106
153        1.584   3.539   0.000   5.122
154        1.579   3.527   0.000   5.106
155        1.584   3.537   0.000   5.121
156        1.579   3.527   0.000   5.106
157        1.584   3.539   0.000   5.122
158        1.579   3.527   0.000   5.105
159        1.584   3.537   0.000   5.121
160        1.579   3.527   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   3.538   0.000   5.121
164        1.579   3.528   0.000   5.106
------------------------------------------------
tot      156.462 267.838 109.244 533.544
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.008  -0.002   0.596   0.603
  2        0.010  -0.004   0.524   0.531
  3       -0.008   0.001  -0.587  -0.594
  4        0.008  -0.001   0.593   0.600
  5        0.006   0.004  -0.482  -0.472
  6       -0.005  -0.003   0.512   0.504
  7        0.006   0.004  -0.501  -0.491
  8       -0.005  -0.004   0.489   0.480
  9        0.006   0.004  -0.501  -0.491
 10       -0.005  -0.004   0.490   0.480
 11        0.006   0.004  -0.482  -0.472
 12       -0.005  -0.003   0.512   0.504
 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        0.000   0.000   0.000   0.000
 62        0.000   0.000   0.000   0.001
 63        0.001   0.004   0.000   0.004
 64        0.001  -0.000   0.000   0.001
 65        0.000  -0.000   0.000  -0.000
 66       -0.001  -0.004   0.000  -0.005
 67       -0.001   0.000   0.000  -0.001
 68       -0.000   0.000   0.000   0.000
 69        0.001   0.000   0.000   0.001
 70        0.001  -0.000   0.000   0.001
 71        0.000  -0.000   0.000  -0.000
 72       -0.001  -0.004   0.000  -0.005
 73        0.000   0.000   0.000   0.000
 74        0.000   0.000   0.000   0.001
 75        0.001   0.000   0.000   0.001
 76       -0.000  -0.000   0.000  -0.001
 77       -0.000  -0.000   0.000  -0.001
 78       -0.001  -0.004   0.000  -0.004
 79        0.000   0.000   0.000   0.001
 80        0.000   0.000   0.000   0.001
 81        0.001   0.004   0.000   0.004
 82        0.001  -0.000   0.000   0.001
 83        0.000  -0.000   0.000  -0.000
 84       -0.001  -0.004   0.000  -0.005
 85        0.000   0.000   0.000   0.001
 86        0.000   0.000   0.000   0.001
 87        0.001   0.004   0.000   0.004
 88        0.001  -0.000   0.000   0.001
 89        0.000  -0.000   0.000  -0.000
 90       -0.001  -0.004   0.000  -0.005
 91       -0.001   0.000   0.000  -0.001
 92       -0.000   0.000   0.000   0.000
 93        0.001   0.000   0.000   0.001
 94        0.001  -0.000   0.000   0.001
 95        0.000  -0.000   0.000  -0.000
 96       -0.001  -0.004   0.000  -0.004
 97        0.000   0.000   0.000   0.000
 98        0.000   0.000   0.000   0.001
 99        0.001   0.000   0.000   0.001
100       -0.000  -0.000   0.000  -0.001
101       -0.000  -0.000   0.000  -0.001
102       -0.001  -0.004   0.000  -0.004
103        0.000   0.000   0.000   0.001
104        0.000   0.000   0.000   0.001
105        0.001   0.004   0.000   0.004
106        0.001  -0.000   0.000   0.001
107        0.000  -0.000   0.000  -0.000
108       -0.001  -0.004   0.000  -0.005
109       -0.012  -0.041   0.000  -0.054
110        0.014   0.050   0.000   0.064
111       -0.013  -0.049   0.000  -0.063
112        0.013   0.048   0.000   0.061
113       -0.013  -0.044   0.000  -0.057
114        0.013   0.042   0.000   0.054
115       -0.012  -0.042   0.000  -0.054
116        0.014   0.050   0.000   0.064
117       -0.012  -0.041   0.000  -0.054
118        0.014   0.050   0.000   0.064
119       -0.013  -0.049   0.000  -0.063
120        0.013   0.048   0.000   0.061
121       -0.013  -0.044   0.000  -0.057
122        0.013   0.042   0.000   0.054
123       -0.012  -0.042   0.000  -0.054
124        0.014   0.050   0.000   0.064
125        0.012   0.052   0.000   0.064
126        0.012   0.051   0.000   0.063
127       -0.011  -0.051   0.000  -0.062
128        0.011   0.050   0.000   0.062
129        0.011   0.050   0.000   0.062
130       -0.011  -0.051   0.000  -0.062
131        0.012   0.051   0.000   0.063
132        0.012   0.052   0.000   0.064
133       -0.003  -0.067   0.000  -0.070
134       -0.004  -0.088   0.000  -0.092
135        0.003   0.069   0.000   0.072
136        0.004   0.092   0.000   0.097
137        0.002   0.021   0.000   0.023
138       -0.004  -0.084   0.000  -0.087
139        0.003   0.069   0.000   0.072
140        0.004   0.090   0.000   0.094
141        0.002   0.020   0.000   0.022
142       -0.004  -0.083   0.000  -0.087
143        0.003   0.068   0.000   0.070
144        0.004   0.088   0.000   0.093
145       -0.003  -0.066   0.000  -0.069
146       -0.004  -0.088   0.000  -0.092
147        0.003   0.068   0.000   0.071
148        0.004   0.092   0.000   0.096
149       -0.003  -0.067   0.000  -0.069
150       -0.004  -0.088   0.000  -0.092
151        0.003   0.069   0.000   0.072
152        0.004   0.092   0.000   0.097
153        0.002   0.021   0.000   0.023
154       -0.004  -0.084   0.000  -0.088
155        0.003   0.069   0.000   0.072
156        0.004   0.090   0.000   0.094
157        0.002   0.020   0.000   0.022
158       -0.004  -0.083   0.000  -0.087
159        0.003   0.068   0.000   0.070
160        0.004   0.088   0.000   0.092
161       -0.003  -0.066   0.000  -0.069
162       -0.004  -0.088   0.000  -0.092
163        0.003   0.068   0.000   0.071
164        0.004   0.092   0.000   0.096
------------------------------------------------
tot        0.098   0.621   1.164   1.883
 
    FORLOC:  cpu time    0.1761: real time    0.1773
    FORNL :  cpu time    7.6349: real time    7.6500
    STRESS:  cpu time    7.2673: real time    7.2847
    FORCOR:  cpu time    0.6221: real time    0.6257
    OFIELD:  cpu time    0.0024: real time    0.0042

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

         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)  -10.11512

 E6    (eV) :    -7.0961
 E8    (eV) :    -3.0190
 % E8        : 29.85
    FORVDW:  cpu time    1.8346: real time    2.1359

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   758.81754   758.81754   758.81754
  Ewald    1019.59943  1065.17245  1807.94046    -1.13825     4.51289     7.84107
  Hartree 14214.69628 14264.15875 16743.20778    -2.66106     6.45170     5.08290
  E(xc)   -3111.81430 -3111.85747 -3122.21975     0.00986     0.00031    -0.00132
  Local  -23684.54730-23780.04877-27062.38842     4.05588   -11.54555   -12.63380
  n-local -1620.63708 -1620.58875 -1629.48722     0.03579    -0.13587     0.04950
  augment  1367.49789  1367.23732  1363.09546    -0.16516     0.18457    -0.11801
  Kinetic 11059.87934 11060.68338 11147.23420    -0.23750     0.61879    -0.18114
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.58663    -5.60899    -7.12629     0.00139    -0.00494    -0.00146
  -------------------------------------------------------------------------------------
  Total      -2.09484    -2.03455    -0.92624    -0.09905     0.08190     0.03775
  in kB      -1.17876    -1.14483    -0.52119    -0.05573     0.04609     0.02124
  external pressure =       -0.95 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     2847.33
      direct lattice vectors                 reciprocal lattice vectors
    13.852604179 -0.000035312  0.000147935     0.072188592 -0.000017483  0.000022889
     0.003360568 13.881652776  0.004586623     0.000000184  0.072037545 -0.000040380
    -0.004692779  0.008299881 14.806950379    -0.000000721 -0.000022314  0.067535864

  length of vectors
    13.852604180 13.881653941 14.806953449     0.072188598  0.072037556  0.067535867


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.365E+00 0.439E-01 -.880E-01   -.364E+00 -.456E-01 0.881E-01   -.518E-03 0.171E-02 0.208E-03
   -.411E+00 -.248E+00 -.720E-01   0.408E+00 0.249E+00 0.724E-01   0.321E-02 -.195E-02 0.486E-04
   -.541E+00 0.757E+00 0.541E+00   0.530E+00 -.742E+00 -.530E+00   0.248E-01 -.223E-01 -.200E-01
   0.414E+00 -.734E+00 0.326E+00   -.406E+00 0.724E+00 -.319E+00   -.129E-01 0.122E-01 -.994E-02
   -.165E+03 0.164E+03 0.565E+02   0.164E+03 -.163E+03 -.578E+02   0.105E+01 -.108E+01 0.137E+01
   0.166E+03 -.165E+03 0.577E+02   -.165E+03 0.164E+03 -.589E+02   -.103E+01 0.103E+01 0.123E+01
   -.166E+03 -.163E+03 0.573E+02   0.165E+03 0.162E+03 -.585E+02   0.104E+01 0.993E+00 0.125E+01
   0.166E+03 0.165E+03 0.566E+02   -.165E+03 -.164E+03 -.579E+02   -.104E+01 -.109E+01 0.132E+01
   0.166E+03 0.163E+03 -.577E+02   -.165E+03 -.162E+03 0.589E+02   -.103E+01 -.997E+00 -.125E+01
   -.166E+03 -.164E+03 -.567E+02   0.165E+03 0.163E+03 0.579E+02   0.105E+01 0.109E+01 -.133E+01
   0.165E+03 -.164E+03 -.564E+02   -.164E+03 0.163E+03 0.577E+02   -.105E+01 0.108E+01 -.137E+01
   -.166E+03 0.165E+03 -.576E+02   0.165E+03 -.164E+03 0.588E+02   0.104E+01 -.103E+01 -.123E+01
   -.663E+02 0.469E+02 -.658E+01   0.712E+02 -.469E+02 0.948E+01   -.485E+01 -.334E-01 -.292E+01
   -.157E+02 0.787E+02 -.266E+02   0.126E+02 -.831E+02 0.283E+02   0.308E+01 0.444E+01 -.179E+01
   -.569E+02 0.410E+02 0.498E+02   0.578E+02 -.418E+02 -.553E+02   -.968E+00 0.866E+00 0.547E+01
   0.664E+02 -.469E+02 -.643E+01   -.712E+02 0.469E+02 0.932E+01   0.485E+01 0.369E-01 -.291E+01
   0.158E+02 -.785E+02 -.266E+02   -.128E+02 0.830E+02 0.284E+02   -.308E+01 -.443E+01 -.180E+01
   0.568E+02 -.410E+02 0.499E+02   -.577E+02 0.419E+02 -.553E+02   0.957E+00 -.869E+00 0.547E+01
   -.475E+02 -.658E+02 -.686E+01   0.475E+02 0.706E+02 0.980E+01   0.658E-03 -.483E+01 -.295E+01
   -.787E+02 -.154E+02 -.264E+02   0.831E+02 0.123E+02 0.282E+02   -.443E+01 0.311E+01 -.176E+01
   -.411E+02 -.569E+02 0.499E+02   0.419E+02 0.579E+02 -.553E+02   -.860E+00 -.998E+00 0.547E+01
   0.475E+02 0.658E+02 -.680E+01   -.475E+02 -.707E+02 0.973E+01   -.769E-03 0.483E+01 -.294E+01
   0.787E+02 0.155E+02 -.265E+02   -.831E+02 -.124E+02 0.283E+02   0.442E+01 -.312E+01 -.176E+01
   0.411E+02 0.570E+02 0.498E+02   -.420E+02 -.580E+02 -.553E+02   0.861E+00 0.989E+00 0.547E+01
   0.662E+02 0.471E+02 0.656E+01   -.711E+02 -.471E+02 -.947E+01   0.485E+01 -.140E-01 0.292E+01
   0.157E+02 0.786E+02 0.265E+02   -.126E+02 -.831E+02 -.283E+02   -.310E+01 0.443E+01 0.178E+01
   0.569E+02 0.409E+02 -.500E+02   -.578E+02 -.418E+02 0.554E+02   0.961E+00 0.854E+00 -.548E+01
   -.662E+02 -.470E+02 0.659E+01   0.711E+02 0.470E+02 -.949E+01   -.484E+01 0.171E-01 0.292E+01
   -.157E+02 -.786E+02 0.264E+02   0.126E+02 0.831E+02 -.282E+02   0.309E+01 -.444E+01 0.177E+01
   -.569E+02 -.409E+02 -.499E+02   0.579E+02 0.417E+02 0.553E+02   -.970E+00 -.857E+00 -.547E+01
   0.471E+02 -.660E+02 0.672E+01   -.471E+02 0.709E+02 -.963E+01   -.213E-01 -.484E+01 0.292E+01
   0.786E+02 -.153E+02 0.266E+02   -.831E+02 0.122E+02 -.284E+02   0.442E+01 0.309E+01 0.179E+01
   0.411E+02 -.567E+02 -.498E+02   -.420E+02 0.576E+02 0.552E+02   0.872E+00 -.970E+00 -.547E+01
   -.472E+02 0.659E+02 0.686E+01   0.472E+02 -.708E+02 -.979E+01   0.190E-01 0.484E+01 0.294E+01
   -.786E+02 0.156E+02 0.266E+02   0.830E+02 -.125E+02 -.284E+02   -.443E+01 -.310E+01 0.178E+01
   -.411E+02 0.569E+02 -.498E+02   0.420E+02 -.579E+02 0.553E+02   -.869E+00 0.987E+00 -.547E+01
   0.663E+02 -.469E+02 0.650E+01   -.712E+02 0.468E+02 -.939E+01   0.485E+01 0.365E-01 0.291E+01
   0.157E+02 -.787E+02 0.265E+02   -.126E+02 0.832E+02 -.283E+02   -.307E+01 -.444E+01 0.179E+01
   0.568E+02 -.409E+02 -.499E+02   -.578E+02 0.418E+02 0.553E+02   0.965E+00 -.862E+00 -.547E+01
   -.663E+02 0.469E+02 0.644E+01   0.711E+02 -.469E+02 -.934E+01   -.485E+01 -.352E-01 0.291E+01
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 -----------------------------------------------------------------------------------------------
   -.580E-01 0.202E-01 0.105E+00   -.250E-11 0.625E-12 -.853E-13   0.572E-01 -.202E-01 -.107E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.92690      6.94133      0.00237         0.000090      0.000102      0.000256
     13.84725      0.00834     14.80668         0.000892     -0.000118      0.000340
     13.84994      6.94468      7.40628         0.012533     -0.005402     -0.008197
      6.92502      0.00448      7.40416        -0.004234      0.002377     -0.003100
     11.55244      9.25252      3.04546         0.006206     -0.007367      0.004005
      9.22509     11.57686      3.04736        -0.004843      0.004747      0.001810
     11.55448     11.57573     10.45132         0.007189      0.000333      0.001561
      9.22313      9.25593     10.45237        -0.004639     -0.009424      0.004354
      2.29562      2.31283      4.36088        -0.004470     -0.002162     -0.000726
      4.62742      4.63468      4.36033         0.014092      0.011775     -0.010460
      2.29745      4.63814     11.76621        -0.007000      0.006860     -0.003772
      4.62552      2.31332     11.76439         0.005830     -0.003973     -0.001298
     11.06818      6.62112      1.81867        -0.003397     -0.004952     -0.011254
      9.53073      5.73857      1.61169         0.010730      0.000162     -0.008432
     10.32459      6.43473      0.19147         0.001034     -0.003810      0.012776
      9.71499      0.31856      1.81199         0.002529      0.005648     -0.010501
     11.25293      1.20098      1.60976        -0.007875      0.002362     -0.009079
     10.46215      0.50622      0.18664         0.000687      0.004502      0.011023
      0.33242     11.07763      9.23651         0.002850     -0.001936     -0.010880
      1.20632      9.53734      9.01862         0.001220      0.007756     -0.009310
      0.51147     10.34321      7.60440         0.004746     -0.000096      0.008205
      6.59420      9.75577      9.23816        -0.004813      0.002691     -0.011594
      5.72072     11.29709      9.02157         0.000561     -0.008614     -0.009086
      6.41499     10.49201      7.60667        -0.003912      0.000897      0.010134
      2.78913     13.55968      5.59137         0.001108     -0.002543      0.010182
      4.32926     12.68209      5.80058        -0.009225     -0.001877      0.008836
      3.53362     13.37932      7.21924        -0.002203     -0.006385     -0.009118
      4.13698      7.26825      5.58760        -0.009358      0.002606      0.013289
      2.59778      8.14749      5.79692         0.010478     -0.002102      0.009445
      3.39352      7.44968      7.21539        -0.000245      0.003989     -0.014041
     13.51523      4.14620     12.98655        -0.004925     -0.004215      0.011260
     12.63746      2.60604     13.19439         0.001569      0.009663      0.009273
     13.32988      3.40385     14.61453        -0.005159     -0.000230     -0.012370
      7.25421      2.81813     12.98144         0.005916      0.002268      0.010803
      8.13142      4.35758     13.19391         0.000373     -0.008104      0.008419
      7.43823      3.55607     14.61142         0.004065     -0.000022     -0.011088
      2.77994      7.26823     12.99478         0.003747      0.005424      0.011252
      4.31677      8.15211     13.20102        -0.010487     -0.001074      0.008332
      3.52457      7.45447     14.62149        -0.001085      0.004352     -0.012446
      4.13456     13.57126     12.99773        -0.002710     -0.006147      0.010576
      2.59710     12.68847     13.20275         0.007796     -0.000905      0.008990
      3.38913     13.38561     14.62406        -0.000484     -0.005869     -0.010487
     13.51483      2.81239      5.57849         0.001693      0.008707      0.012660
     12.64457      4.35547      5.79098         0.006201     -0.010636      0.011022
     13.33706      3.55267      7.20807        -0.001509      0.002242     -0.016168
      7.25921      4.13521      5.57672         0.001628     -0.006690      0.012142
      8.13072      2.59193      5.78909        -0.005085      0.013253      0.011016
      7.43803      3.39444      7.20642         0.002734     -0.001751     -0.017252
     11.06455      0.32842      9.22161        -0.005427      0.002672     -0.012362
      9.52519      1.20755      9.01226         0.010284      0.000480     -0.009980
     10.32113      0.51047      7.59341         0.000823      0.005978      0.010776
      9.71286      6.62273      9.22615         0.004765     -0.005225     -0.012128
     11.25145      5.74216      9.01636        -0.012584     -0.001018     -0.009417
     10.45495      6.43921      7.59773        -0.002051     -0.006319      0.012151
      0.33520      9.74468      1.82592         0.004862      0.003396     -0.011683
      1.21205     11.28499      1.61592        -0.000270     -0.009888     -0.009380
      0.52032     10.48483      0.19680         0.004335      0.000127      0.012639
      6.59612     11.07341      1.82898        -0.005821     -0.002074     -0.010732
      5.71879      9.53413      1.61596        -0.001142      0.008082     -0.008301
      6.41235     10.33588      0.19878        -0.003297     -0.000087      0.011348
      9.37678      7.85329      1.46825        -0.001669     -0.000988     -0.004145
     10.12630      6.59080      1.26069         0.005866     -0.005710     -0.005903
     12.17875      7.52910      5.07042         0.004493      0.000156      0.002990
     11.40905     12.96741      1.46917         0.000648     -0.001202     -0.002792
     10.65814      0.34938      1.25617        -0.001811      0.003001     -0.005239
      8.59913     13.30254      5.07372        -0.007519     -0.001669      0.002714
     12.94295      9.39476      8.87806        -0.008132     -0.001554     -0.000731
      0.35658     10.13920      8.67263        -0.003538     -0.002125     -0.004051
     13.27857     12.20748     12.47119        -0.000832      0.002598      0.000475
      7.83668     11.43810      8.88069         0.005055      0.009868     -0.006037
      6.57008     10.69482      8.67517        -0.001283     -0.004343     -0.002059
      7.49759      8.62448     12.47535        -0.000519     -0.001583      0.001033
      4.47474      0.91509      5.93572        -0.002124      0.001479      0.003029
      3.73085     13.53308      6.14958        -0.000602      0.002018      0.003420
      1.66946      0.58727      2.34199        -0.018958      0.009984     -0.010211
      2.44746      6.03230      5.93677        -0.001656      0.005251      0.006251
      3.19496      7.29548      6.14587         0.015566      0.013383      0.002982
      5.25448      6.36033      2.33789         0.007382     -0.004194     -0.004142
      0.89996      2.45921     13.34046        -0.001461     -0.001243      0.005165
     13.48738      3.20487     13.54561        -0.005358      0.005283      0.006950
      0.57439      5.26723      9.74180         0.001507      0.001750     -0.001629
      6.01508      4.50204     13.33806        -0.001938      0.001208      0.003690
      7.28141      3.75795     13.54299         0.001996     -0.002879      0.005595
      6.35091      1.68226      9.73895        -0.002218     -0.005060     -0.003247
      4.47253      6.03725     13.34350         0.001480      0.000666      0.004475
      3.72223      7.29915     13.55205        -0.005116      0.005101      0.006005
      1.67081      6.36263      9.74223        -0.003798     -0.002399     -0.002462
      2.44071      0.92247     13.34097        -0.000558      0.001056      0.004202
      3.19196     13.54079     13.55450         0.002171     -0.002589      0.006082
      5.25359      0.58641      9.73962         0.006115      0.001805     -0.004101
      0.90796      4.49468      5.93253        -0.009092      0.005394      0.010030
     13.49346      3.75312      6.13908        -0.020334     -0.020355      0.005024
      0.57131      1.68136      2.34080         0.009891     -0.017454     -0.006886
      6.01498      2.45231      5.93102         0.000709      0.002599      0.002776
      7.28201      3.19455      6.13725         0.010770      0.007141      0.006170
      6.35281      5.26671      2.33715        -0.006001      0.007954     -0.001687
      9.37805     12.97478      8.87588        -0.009480     -0.001519     -0.007395
     10.12298      0.35620      8.66288         0.004463      0.002223     -0.002876
     12.17992     13.30092     12.47104        -0.000138      0.001195      0.000813
     11.40262      7.85688      8.87465         0.000374      0.002429     -0.001881
     10.65411      6.59382      8.66698        -0.000790     -0.003320     -0.004488
      8.59578      7.53079     12.47505        -0.002535      0.000751      0.002311
     12.94978     11.43062      1.46989         0.001538      0.001456     -0.003787
      0.36256     10.68516      1.26543         0.005503     -0.005069     -0.006548
     13.27522      8.62454      5.07074        -0.002791     -0.003042     -0.000455
      7.83498      9.38926      1.47256         0.002545     -0.001881     -0.002903
      6.56895     10.13372      1.26719        -0.002366      0.002879     -0.004421
      7.50174     12.20667      5.07466         0.000871      0.007000      0.003583
      9.86641      8.92208      2.10199         0.006518     -0.009451     -0.001796
     10.91632     11.90141      2.10259        -0.009824      0.010772     -0.001458
     11.87528      9.88789      9.50973         0.011010      0.012232      0.001224
      8.90401     10.94378      9.51176        -0.011690     -0.011789     -0.000600
      3.98283      1.98339      5.30297         0.010824      0.001033      0.007249
      2.93987      4.96469      5.30387        -0.016774     -0.005718      0.006286
      1.96859      2.95163     12.70835        -0.010807      0.006097      0.001331
      4.94953      4.00687     12.70571         0.011270     -0.010226      0.000934
      3.98319      4.96837     12.70969        -0.005957      0.010149      0.001878
      2.93368      1.98881     12.70828         0.009960     -0.011182      0.000042
      1.97521      4.00070      5.30119         0.004942      0.020416      0.005897
      4.94796      2.94666      5.29937        -0.004677     -0.015815      0.006806
      9.86899     11.90585      9.50796         0.009361      0.010164     -0.001757
     10.91104      8.92494      9.50753        -0.005758     -0.010022     -0.001515
     11.88136     10.93855      2.10263         0.010293     -0.006538     -0.002128
      8.90050      9.88403      2.10524        -0.011034      0.010260     -0.001208
      8.10639      8.11946      1.05319        -0.006365     -0.008750     -0.007654
     12.68033     12.69939      1.05237         0.009795      0.009010     -0.008414
     12.67280      8.12456      8.45992         0.006143     -0.011841     -0.010578
      8.10746     12.70793      8.46236        -0.004660      0.007106     -0.007438
      5.74494      1.18268      6.34958         0.005304     -0.016463      0.011901
      1.17709      5.76487      6.35123         0.002262      0.009882      0.006995
      1.16929      1.19024     13.75750        -0.008799     -0.008305      0.010149
      5.74320      5.77158     13.75797         0.006199      0.008140      0.008227
     12.20208      6.63174      5.94011        -0.000360      0.012184     -0.005406
     11.29777      7.63309      4.14239         0.008150      0.006666     -0.002882
      8.57231      0.31805      5.93957        -0.000488     -0.007956     -0.001981
      9.47949     13.19893      4.14602        -0.003344     -0.003826     -0.006957
      0.32311     12.23319     13.33939        -0.007381     -0.000092      0.000020
     13.17475     11.32569     11.54236         0.002284      0.005032     -0.001405
      6.60126      8.59860     13.34608         0.009580     -0.000631     -0.002189
      7.59901      9.50517     11.54724         0.004616     -0.006123     -0.005086
      1.65155     13.57024      1.47979         0.007082     -0.003779     -0.004871
      2.55072      0.69592      3.27028         0.015880     -0.003528      0.014266
      5.27723      7.25867      1.46964        -0.002091     -0.006390      0.001025
      4.37265      6.25330      3.26475        -0.000092     -0.003127      0.005398
     13.53014      5.29155      8.87213         0.011290     -0.000470      0.002795
      0.67792      4.38588     10.66974         0.004867      0.007758      0.003044
      7.24708      1.65707      8.86785        -0.008908      0.001471      0.001186
      6.24858      2.56335     10.66637        -0.003507     -0.003664      0.006763
      1.64714      7.26011      8.87283         0.000211     -0.010841      0.002358
      2.55215      6.25799     10.66995        -0.009698     -0.005296      0.001123
      5.28095     13.57070      8.87402        -0.000103      0.009383      0.000660
      4.37252      0.69047     10.66664         0.003853      0.003225      0.006621
     13.52784      1.65591      1.47158        -0.001453      0.003625     -0.003671
      0.67498      2.56269      3.26955        -0.005008      0.010280      0.013184
      7.24809      5.29232      1.46540        -0.005482     -0.001815      0.001429
      6.25216      4.38678      3.26590        -0.002219      0.000418      0.006890
     12.19847      0.31898     13.33241        -0.004088     -0.006957     -0.002986
     11.29678     13.19153     11.54408         0.004210     -0.001635     -0.002579
      8.57249      6.63208     13.34299         0.001633      0.011705     -0.005411
      9.47828      7.63800     11.54868        -0.004791      0.003168     -0.002107
      0.31921      8.60041      5.94057        -0.010455     -0.001153     -0.002146
     13.17183      9.50539      4.14220        -0.005739     -0.008321     -0.002091
      6.60617     12.23158      5.94635         0.008395      0.000205     -0.002402
      7.60322     11.32610      4.14664         0.003980      0.003438     -0.006899
 -----------------------------------------------------------------------------------
    total drift:                               -0.000808      0.000092     -0.002083


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1080.15518168 eV

  energy  without entropy=    -1080.15518168  energy(sigma->0) =    -1080.15518168
 


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


    POTLOK:  cpu time    0.5646: real time    0.5676


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


 writing wavefunctions
     LOOP+:  cpu time   55.5560: real time   56.2088
    4ORBIT:  cpu time    0.0001: real time    0.0004
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.335   0.353   9.087   9.775
  2        0.333   0.350   9.094   9.777
  3        0.333   0.350   9.091   9.774
  4        0.333   0.351   9.091   9.776
  5        0.397   0.397   9.110   9.904
  6        0.394   0.392   9.113   9.900
  7        0.399   0.400   9.107   9.906
  8        0.397   0.397   9.111   9.904
  9        0.399   0.400   9.107   9.906
 10        0.397   0.397   9.111   9.905
 11        0.397   0.397   9.110   9.905
 12        0.394   0.392   9.113   9.899
 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   0.684
 17        0.630   0.046   0.000   0.676
 18        0.630   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        0.630   0.045   0.000   0.676
 22        0.639   0.045   0.000   0.684
 23        0.629   0.046   0.000   0.675
 24        0.630   0.045   0.000   0.675
 25        0.639   0.045   0.000   0.684
 26        0.629   0.046   0.000   0.675
 27        0.630   0.045   0.000   0.676
 28        0.639   0.045   0.000   0.684
 29        0.630   0.046   0.000   0.675
 30        0.630   0.045   0.000   0.675
 31        0.639   0.045   0.000   0.684
 32        0.630   0.046   0.000   0.675
 33        0.630   0.045   0.000   0.675
 34        0.639   0.045   0.000   0.684
 35        0.630   0.046   0.000   0.676
 36        0.631   0.045   0.000   0.676
 37        0.639   0.045   0.000   0.684
 38        0.630   0.046   0.000   0.676
 39        0.630   0.045   0.000   0.676
 40        0.639   0.045   0.000   0.684
 41        0.630   0.046   0.000   0.676
 42        0.630   0.045   0.000   0.676
 43        0.639   0.045   0.000   0.684
 44        0.629   0.046   0.000   0.675
 45        0.630   0.045   0.000   0.675
 46        0.639   0.045   0.000   0.684
 47        0.629   0.046   0.000   0.675
 48        0.630   0.045   0.000   0.675
 49        0.639   0.045   0.000   0.684
 50        0.629   0.046   0.000   0.675
 51        0.630   0.045   0.000   0.675
 52        0.639   0.045   0.000   0.684
 53        0.630   0.046   0.000   0.675
 54        0.630   0.045   0.000   0.676
 55        0.639   0.045   0.000   0.684
 56        0.630   0.046   0.000   0.675
 57        0.630   0.045   0.000   0.675
 58        0.639   0.045   0.000   0.684
 59        0.630   0.046   0.000   0.676
 60        0.631   0.045   0.000   0.676
 61        0.865   1.744   0.000   2.609
 62        0.840   1.823   0.000   2.662
 63        0.871   1.715   0.000   2.586
 64        0.864   1.745   0.000   2.609
 65        0.840   1.823   0.000   2.663
 66        0.871   1.714   0.000   2.585
 67        0.864   1.744   0.000   2.608
 68        0.840   1.823   0.000   2.663
 69        0.871   1.715   0.000   2.585
 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        0.865   1.744   0.000   2.609
 74        0.840   1.823   0.000   2.663
 75        0.871   1.715   0.000   2.586
 76        0.865   1.744   0.000   2.609
 77        0.840   1.823   0.000   2.663
 78        0.871   1.715   0.000   2.586
 79        0.865   1.744   0.000   2.609
 80        0.840   1.823   0.000   2.662
 81        0.871   1.715   0.000   2.586
 82        0.864   1.745   0.000   2.609
 83        0.840   1.823   0.000   2.663
 84        0.871   1.715   0.000   2.585
 85        0.865   1.744   0.000   2.609
 86        0.840   1.823   0.000   2.662
 87        0.871   1.715   0.000   2.586
 88        0.864   1.745   0.000   2.609
 89        0.840   1.823   0.000   2.663
 90        0.871   1.714   0.000   2.585
 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        0.864   1.744   0.000   2.609
 95        0.840   1.823   0.000   2.662
 96        0.871   1.715   0.000   2.586
 97        0.865   1.744   0.000   2.609
 98        0.840   1.823   0.000   2.663
 99        0.871   1.714   0.000   2.585
100        0.865   1.744   0.000   2.609
101        0.840   1.823   0.000   2.663
102        0.871   1.715   0.000   2.586
103        0.865   1.744   0.000   2.609
104        0.840   1.823   0.000   2.662
105        0.871   1.715   0.000   2.586
106        0.864   1.745   0.000   2.609
107        0.840   1.823   0.000   2.663
108        0.871   1.714   0.000   2.585
109        1.241   2.635   0.000   3.876
110        1.241   2.637   0.000   3.877
111        1.240   2.638   0.000   3.877
112        1.240   2.638   0.000   3.878
113        1.241   2.635   0.000   3.876
114        1.241   2.634   0.000   3.876
115        1.241   2.635   0.000   3.876
116        1.241   2.637   0.000   3.877
117        1.241   2.635   0.000   3.876
118        1.241   2.637   0.000   3.877
119        1.240   2.637   0.000   3.877
120        1.240   2.637   0.000   3.877
121        1.241   2.636   0.000   3.877
122        1.241   2.635   0.000   3.876
123        1.241   2.635   0.000   3.876
124        1.241   2.637   0.000   3.877
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        1.240   2.670   0.000   3.910
129        1.240   2.670   0.000   3.910
130        1.240   2.670   0.000   3.909
131        1.239   2.671   0.000   3.910
132        1.239   2.671   0.000   3.910
133        1.584   3.537   0.000   5.121
134        1.579   3.526   0.000   5.105
135        1.583   3.538   0.000   5.121
136        1.579   3.528   0.000   5.106
137        1.584   3.538   0.000   5.122
138        1.579   3.527   0.000   5.106
139        1.584   3.537   0.000   5.121
140        1.579   3.527   0.000   5.106
141        1.584   3.539   0.000   5.122
142        1.579   3.527   0.000   5.106
143        1.584   3.537   0.000   5.121
144        1.579   3.527   0.000   5.106
145        1.584   3.537   0.000   5.121
146        1.579   3.526   0.000   5.105
147        1.584   3.538   0.000   5.121
148        1.579   3.528   0.000   5.106
149        1.584   3.537   0.000   5.121
150        1.579   3.526   0.000   5.105
151        1.583   3.538   0.000   5.121
152        1.579   3.528   0.000   5.106
153        1.584   3.539   0.000   5.122
154        1.579   3.527   0.000   5.106
155        1.584   3.537   0.000   5.121
156        1.579   3.527   0.000   5.106
157        1.584   3.539   0.000   5.122
158        1.579   3.527   0.000   5.105
159        1.584   3.537   0.000   5.121
160        1.579   3.527   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   3.538   0.000   5.121
164        1.579   3.528   0.000   5.106
------------------------------------------------
tot      156.462 267.838 109.244 533.544
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.008  -0.002   0.596   0.603
  2        0.010  -0.004   0.524   0.531
  3       -0.008   0.001  -0.587  -0.594
  4        0.008  -0.001   0.593   0.600
  5        0.006   0.004  -0.482  -0.472
  6       -0.005  -0.003   0.512   0.504
  7        0.006   0.004  -0.501  -0.491
  8       -0.005  -0.004   0.489   0.480
  9        0.006   0.004  -0.501  -0.491
 10       -0.005  -0.004   0.490   0.480
 11        0.006   0.004  -0.482  -0.472
 12       -0.005  -0.003   0.512   0.504
 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        0.000   0.000   0.000   0.000
 62        0.000   0.000   0.000   0.001
 63        0.001   0.004   0.000   0.004
 64        0.001  -0.000   0.000   0.001
 65        0.000  -0.000   0.000  -0.000
 66       -0.001  -0.004   0.000  -0.005
 67       -0.001   0.000   0.000  -0.001
 68       -0.000   0.000   0.000   0.000
 69        0.001   0.000   0.000   0.001
 70        0.001  -0.000   0.000   0.001
 71        0.000  -0.000   0.000  -0.000
 72       -0.001  -0.004   0.000  -0.005
 73        0.000   0.000   0.000   0.000
 74        0.000   0.000   0.000   0.001
 75        0.001   0.000   0.000   0.001
 76       -0.000  -0.000   0.000  -0.001
 77       -0.000  -0.000   0.000  -0.001
 78       -0.001  -0.004   0.000  -0.004
 79        0.000   0.000   0.000   0.001
 80        0.000   0.000   0.000   0.001
 81        0.001   0.004   0.000   0.004
 82        0.001  -0.000   0.000   0.001
 83        0.000  -0.000   0.000  -0.000
 84       -0.001  -0.004   0.000  -0.005
 85        0.000   0.000   0.000   0.001
 86        0.000   0.000   0.000   0.001
 87        0.001   0.004   0.000   0.004
 88        0.001  -0.000   0.000   0.001
 89        0.000  -0.000   0.000  -0.000
 90       -0.001  -0.004   0.000  -0.005
 91       -0.001   0.000   0.000  -0.001
 92       -0.000   0.000   0.000   0.000
 93        0.001   0.000   0.000   0.001
 94        0.001  -0.000   0.000   0.001
 95        0.000  -0.000   0.000  -0.000
 96       -0.001  -0.004   0.000  -0.004
 97        0.000   0.000   0.000   0.000
 98        0.000   0.000   0.000   0.001
 99        0.001   0.000   0.000   0.001
100       -0.000  -0.000   0.000  -0.001
101       -0.000  -0.000   0.000  -0.001
102       -0.001  -0.004   0.000  -0.004
103        0.000   0.000   0.000   0.001
104        0.000   0.000   0.000   0.001
105        0.001   0.004   0.000   0.004
106        0.001  -0.000   0.000   0.001
107        0.000  -0.000   0.000  -0.000
108       -0.001  -0.004   0.000  -0.005
109       -0.012  -0.041   0.000  -0.054
110        0.014   0.050   0.000   0.064
111       -0.013  -0.049   0.000  -0.063
112        0.013   0.048   0.000   0.061
113       -0.013  -0.044   0.000  -0.057
114        0.013   0.042   0.000   0.054
115       -0.012  -0.042   0.000  -0.054
116        0.014   0.050   0.000   0.064
117       -0.012  -0.041   0.000  -0.054
118        0.014   0.050   0.000   0.064
119       -0.013  -0.049   0.000  -0.063
120        0.013   0.048   0.000   0.061
121       -0.013  -0.044   0.000  -0.057
122        0.013   0.042   0.000   0.054
123       -0.012  -0.042   0.000  -0.054
124        0.014   0.050   0.000   0.064
125        0.012   0.052   0.000   0.064
126        0.012   0.051   0.000   0.063
127       -0.011  -0.051   0.000  -0.062
128        0.011   0.050   0.000   0.062
129        0.011   0.050   0.000   0.062
130       -0.011  -0.051   0.000  -0.062
131        0.012   0.051   0.000   0.063
132        0.012   0.052   0.000   0.064
133       -0.003  -0.067   0.000  -0.070
134       -0.004  -0.088   0.000  -0.092
135        0.003   0.069   0.000   0.072
136        0.004   0.092   0.000   0.097
137        0.002   0.021   0.000   0.023
138       -0.004  -0.084   0.000  -0.087
139        0.003   0.069   0.000   0.072
140        0.004   0.090   0.000   0.094
141        0.002   0.020   0.000   0.022
142       -0.004  -0.083   0.000  -0.087
143        0.003   0.068   0.000   0.070
144        0.004   0.088   0.000   0.093
145       -0.003  -0.066   0.000  -0.069
146       -0.004  -0.088   0.000  -0.092
147        0.003   0.068   0.000   0.071
148        0.004   0.092   0.000   0.096
149       -0.003  -0.067   0.000  -0.069
150       -0.004  -0.088   0.000  -0.092
151        0.003   0.069   0.000   0.072
152        0.004   0.092   0.000   0.097
153        0.002   0.021   0.000   0.023
154       -0.004  -0.084   0.000  -0.088
155        0.003   0.069   0.000   0.072
156        0.004   0.090   0.000   0.094
157        0.002   0.020   0.000   0.022
158       -0.004  -0.083   0.000  -0.087
159        0.003   0.068   0.000   0.070
160        0.004   0.088   0.000   0.092
161       -0.003  -0.066   0.000  -0.069
162       -0.004  -0.088   0.000  -0.092
163        0.003   0.068   0.000   0.071
164        0.004   0.092   0.000   0.096
------------------------------------------------
tot        0.098   0.621   1.164   1.883
 

 total amount of memory used by VASP on root node   108488. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :       5377. kBytes
   fftplans  :       9306. kBytes
   grid      :      30205. kBytes
   one-center:        108. kBytes
   wavefun   :      33492. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      118.704
                            User time (sec):      115.852
                          System time (sec):        2.852
                         Elapsed time (sec):      121.385
  
                   Maximum memory used (kb):      373276.
                   Average memory used (kb):           0.
  
                          Minor page faults:        89465
                          Major page faults:            7
                 Voluntary context switches:        33649
