 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.09.10  22:09:58
 running on  120 total cores
 distrk:  each k-point on  120 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  15 cores,    8 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                   
 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 direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 3.2, (02/03/18)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0
 
 POSCAR: Cu  H  C  N  O                          
  positions in direct lattice
  velocities in cartesian coordinates
 


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


 ion  position               nearest neighbor table
   1  0.500  0.500  0.001- 137 1.96 130 1.97 164 2.22 148 2.23 160 2.23 144 2.23
   2  1.000  0.999  0.001- 136 1.95 131 1.96 146 2.21 162 2.23 142 2.24 158 2.24
   3  0.999  0.500  0.500- 135 1.97 132 1.98 150 2.18 154 2.19 138 2.21 166 2.23
   4  0.500  0.999  0.500- 134 1.97 133 1.97 156 2.19 152 2.21 168 2.23 140 2.23
   5  0.834  0.666  0.206- 128 1.96 114 1.96 167 1.97 139 1.97
   6  0.666  0.834  0.206- 115 1.96 129 1.96 141 1.97 169 1.97
   7  0.834  0.834  0.706- 126 1.96 116 1.96 143 1.97 163 1.97
   8  0.665  0.666  0.706- 127 1.96 117 1.96 145 1.97 165 1.97
   9  0.166  0.166  0.295- 118 1.96 124 1.96 159 1.97 147 1.98
  10  0.334  0.334  0.295- 119 1.96 125 1.96 161 1.97 149 1.97
  11  0.171  0.326  0.784- 170 1.92 120 2.00 155 2.01 151 2.02 122 2.02
  12  0.327  0.171  0.785- 170 1.93 123 2.00 153 2.00 157 2.01 121 2.01
  13  0.799  0.477  0.122-  66 1.09
  14  0.689  0.414  0.108-  66 1.10
  15  0.745  0.465  0.012-  66 1.10
  16  0.700  0.023  0.122-  69 1.09
  17  0.811  0.086  0.108-  69 1.10
  18  0.755  0.036  0.012-  69 1.10
  19  0.023  0.799  0.622-  72 1.09
  20  0.087  0.688  0.608-  72 1.10
  21  0.036  0.745  0.512-  72 1.10
  22  0.477  0.701  0.622-  75 1.10
  23  0.413  0.811  0.608-  75 1.10
  24  0.464  0.755  0.512-  75 1.10
  25  0.201  0.978  0.378-  78 1.09
  26  0.312  0.914  0.393-  78 1.10
  27  0.254  0.965  0.488-  78 1.10
  28  0.299  0.523  0.379-  81 1.09
  29  0.189  0.587  0.393-  81 1.10
  30  0.246  0.535  0.489-  81 1.10
  31  0.976  0.297  0.878-  84 1.09
  32  0.912  0.187  0.893-  84 1.10
  33  0.962  0.244  0.988-  84 1.10
  34  0.524  0.202  0.879-  87 1.09
  35  0.588  0.313  0.893-  87 1.10
  36  0.538  0.255  0.989-  87 1.10
  37  0.202  0.523  0.879-  90 1.09
  38  0.312  0.587  0.893-  90 1.10
  39  0.254  0.536  0.989-  90 1.10
  40  0.298  0.976  0.880-  93 1.09
  41  0.188  0.912  0.894-  93 1.10
  42  0.245  0.962  0.990-  93 1.10
  43  0.977  0.202  0.378-  96 1.09
  44  0.913  0.312  0.393-  96 1.10
  45  0.965  0.254  0.488-  96 1.10
  46  0.524  0.299  0.378-  99 1.09
  47  0.587  0.188  0.393-  99 1.10
  48  0.536  0.246  0.488-  99 1.10
  49  0.800  0.022  0.621- 102 1.09
  50  0.689  0.086  0.608- 102 1.10
  51  0.746  0.035  0.512- 102 1.10
  52  0.700  0.478  0.621- 105 1.10
  53  0.810  0.414  0.608- 105 1.10
  54  0.754  0.465  0.512- 105 1.10
  55  0.023  0.701  0.123- 108 1.09
  56  0.087  0.812  0.109- 108 1.10
  57  0.036  0.755  0.013- 108 1.10
  58  0.476  0.799  0.122- 111 1.09
  59  0.413  0.688  0.108- 111 1.10
  60  0.463  0.745  0.013- 111 1.10
  61  0.341  0.341  0.632- 113 1.10
  62  0.384  0.384  0.525- 113 1.10
  63  0.465  0.373  0.619- 113 1.10
  64  0.373  0.464  0.620- 113 1.10
  65  0.677  0.566  0.099- 114 1.33 130 1.36  66 1.48
  66  0.731  0.475  0.085-  13 1.09  14 1.10  15 1.10  65 1.48
  67  0.880  0.541  0.342- 138 1.25 139 1.28 109 1.55
  68  0.823  0.934  0.099- 115 1.34 131 1.36  69 1.48
  69  0.769  0.025  0.085-  16 1.09  17 1.10  18 1.10  68 1.48
  70  0.620  0.958  0.342- 140 1.25 141 1.28 112 1.55
  71  0.934  0.677  0.599- 116 1.34 132 1.36  72 1.48
  72  0.025  0.731  0.584-  19 1.09  20 1.10  21 1.10  71 1.48
  73  0.959  0.879  0.842- 142 1.25 143 1.28 103 1.55
  74  0.566  0.823  0.599- 117 1.33 133 1.36  75 1.48
  75  0.475  0.769  0.584-  22 1.10  23 1.10  24 1.10  74 1.48
  76  0.541  0.620  0.842- 144 1.25 145 1.28 106 1.55
  77  0.323  0.066  0.401- 118 1.33 134 1.36  78 1.48
  78  0.269  0.976  0.416-  25 1.09  26 1.10  27 1.10  77 1.48
  79  0.119  0.041  0.159- 146 1.25 147 1.28  97 1.55
  80  0.177  0.434  0.402- 119 1.34 135 1.36  81 1.48
  81  0.231  0.525  0.416-  28 1.09  29 1.10  30 1.10  80 1.48
  82  0.380  0.459  0.159- 148 1.25 149 1.28 100 1.55
  83  0.064  0.175  0.903- 120 1.33 136 1.37  84 1.48
  84  0.973  0.229  0.916-  31 1.09  32 1.10  33 1.10  83 1.48
  85  0.038  0.381  0.656- 150 1.26 151 1.28  91 1.55
  86  0.435  0.323  0.903- 121 1.33 137 1.37  87 1.48
  87  0.527  0.270  0.917-  34 1.09  35 1.10  36 1.10  86 1.48
  88  0.460  0.118  0.658- 152 1.25 153 1.28  94 1.55
  89  0.324  0.434  0.903- 122 1.33 137 1.37  90 1.48
  90  0.269  0.525  0.917-  37 1.09  38 1.10  39 1.10  89 1.48
  91  0.117  0.460  0.657- 154 1.25 155 1.28  85 1.55
  92  0.176  0.064  0.903- 123 1.33 136 1.37  93 1.48
  93  0.231  0.973  0.917-  40 1.09  41 1.10  42 1.10  92 1.48
  94  0.381  0.039  0.657- 156 1.25 157 1.28  88 1.55
  95  0.066  0.323  0.401- 124 1.33 135 1.36  96 1.48
  96  0.975  0.269  0.416-  43 1.09  44 1.10  45 1.10  95 1.48
  97  0.040  0.120  0.159- 158 1.25 159 1.28  79 1.55
  98  0.435  0.177  0.402- 125 1.34 134 1.36  99 1.48
  99  0.526  0.231  0.416-  46 1.09  47 1.10  48 1.10  98 1.48
 100  0.459  0.380  0.159- 160 1.25 161 1.28  82 1.55
 101  0.677  0.934  0.598- 126 1.34 133 1.36 102 1.48
 102  0.732  0.024  0.584-  49 1.09  50 1.10  51 1.10 101 1.48
 103  0.880  0.958  0.843- 162 1.25 163 1.28  73 1.55
 104  0.822  0.566  0.599- 127 1.33 132 1.36 105 1.48
 105  0.768  0.476  0.584-  52 1.10  53 1.10  54 1.10 104 1.48
 106  0.620  0.541  0.843- 164 1.25 165 1.28  76 1.55
 107  0.934  0.823  0.100- 128 1.33 131 1.36 108 1.48
 108  0.025  0.769  0.085-  55 1.09  56 1.10  57 1.10 107 1.48
 109  0.959  0.620  0.342- 166 1.25 167 1.28  67 1.55
 110  0.566  0.677  0.099- 129 1.34 130 1.36 111 1.48
 111  0.474  0.731  0.085-  58 1.09  59 1.10  60 1.10 110 1.48
 112  0.541  0.879  0.342- 168 1.25 169 1.28  70 1.55
 113  0.391  0.391  0.599-  64 1.10  63 1.10  62 1.10  61 1.10
 114  0.712  0.643  0.143-  65 1.33 129 1.36   5 1.96
 115  0.788  0.857  0.142-  68 1.34 128 1.36   6 1.96
 116  0.857  0.712  0.642-  71 1.34 127 1.36   7 1.96
 117  0.643  0.788  0.642-  74 1.33 126 1.36   8 1.96
 118  0.288  0.143  0.358-  77 1.33 125 1.36   9 1.96
 119  0.212  0.357  0.359-  80 1.34 124 1.36  10 1.96
 120  0.141  0.210  0.860-  83 1.33 123 1.37  11 2.00
 121  0.359  0.288  0.859-  86 1.33 122 1.37  12 2.01
 122  0.289  0.358  0.859-  89 1.33 121 1.37  11 2.02
 123  0.211  0.141  0.860-  92 1.33 120 1.37  12 2.00
 124  0.143  0.288  0.358-  95 1.33 119 1.36   9 1.96
 125  0.358  0.212  0.359-  98 1.34 118 1.36  10 1.96
 126  0.712  0.857  0.642- 101 1.34 117 1.36   7 1.96
 127  0.788  0.643  0.642- 104 1.33 116 1.36   8 1.96
 128  0.857  0.788  0.143- 107 1.33 115 1.36   5 1.96
 129  0.642  0.712  0.142- 110 1.34 114 1.36   6 1.96
 130  0.585  0.586  0.071- 110 1.36  65 1.36   1 1.97
 131  0.914  0.914  0.071-  68 1.36 107 1.36   2 1.96
 132  0.914  0.586  0.570-  71 1.36 104 1.36   3 1.98
 133  0.586  0.914  0.570- 101 1.36  74 1.36   4 1.97
 134  0.415  0.086  0.430-  98 1.36  77 1.36   4 1.97
 135  0.085  0.415  0.430-  80 1.36  95 1.36   3 1.97
 136  0.085  0.084  0.932-  92 1.37  83 1.37   2 1.95
 137  0.415  0.415  0.931-  86 1.37  89 1.37   1 1.96
 138  0.882  0.477  0.401-  67 1.25   3 2.21
 139  0.816  0.549  0.280-  67 1.28   5 1.97
 140  0.618  0.023  0.401-  70 1.25   4 2.23
 141  0.684  0.951  0.279-  70 1.28   6 1.97
 142  0.023  0.880  0.902-  73 1.25   2 2.24
 143  0.951  0.816  0.780-  73 1.28   7 1.97
 144  0.476  0.619  0.901-  76 1.25   1 2.23
 145  0.548  0.683  0.779-  76 1.28   8 1.97
 146  0.117  0.976  0.100-  79 1.25   2 2.21
 147  0.183  0.049  0.221-  79 1.28   9 1.98
 148  0.382  0.523  0.100-  82 1.25   1 2.23
 149  0.316  0.451  0.221-  82 1.28  10 1.97
 150  0.974  0.384  0.597-  85 1.26   3 2.18
 151  0.044  0.318  0.718-  85 1.28  11 2.02
 152  0.525  0.116  0.599-  88 1.25   4 2.21
 153  0.455  0.179  0.722-  88 1.28  12 2.00
 154  0.115  0.524  0.598-  91 1.25   3 2.19
 155  0.179  0.454  0.721-  91 1.28  11 2.01
 156  0.383  0.975  0.598-  94 1.25   4 2.19
 157  0.318  0.044  0.720-  94 1.28  12 2.01
 158  0.975  0.118  0.100-  97 1.25   2 2.24
 159  0.048  0.184  0.221-  97 1.28   9 1.97
 160  0.524  0.382  0.100- 100 1.25   1 2.23
 161  0.452  0.317  0.222- 100 1.28  10 1.97
 162  0.882  0.022  0.902- 103 1.25   2 2.23
 163  0.816  0.951  0.780- 103 1.28   7 1.97
 164  0.618  0.477  0.902- 106 1.25   1 2.22
 165  0.683  0.549  0.780- 106 1.28   8 1.97
 166  0.023  0.618  0.401- 109 1.25   3 2.23
 167  0.951  0.684  0.280- 109 1.28   5 1.97
 168  0.476  0.881  0.401- 112 1.25   4 2.23
 169  0.548  0.816  0.279- 112 1.28   6 1.97
 170  0.244  0.244  0.706-  11 1.92  12 1.93
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    440
   number of dos      NEDOS =    301   number of ions     NIONS =    170
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  13487
   dimension x,y,z NGX =   108 NGY =  108 NGZ =  112
   dimension x,y,z NGXF=   216 NGYF=  216 NGZF=  224
   support grid    NGXF=   216 NGYF=  216 NGZF=  224
   ions per type =              12  52  49  24  33
 NGX,Y,Z   is equivalent  to a cutoff of  12.96, 12.93, 12.57 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.92, 25.87, 25.15 a.u.


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

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

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  25.76 25.81 27.53*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    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 =     698.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.57E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      16.75       113.03
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.024581  1.936178 14.282941  1.049767
  Thomas-Fermi vector in A             =   2.158376
 
 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           91
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


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

  length of vectors
    13.852600000 13.881700000 14.807000000     0.072188620  0.072037317  0.067535655


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

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.50021506  0.49993148  0.00074932
   0.99972836  0.99901905  0.00106896
   0.99927361  0.49969125  0.49990334
   0.49976125  0.99941419  0.49991245
   0.83410757  0.66578772  0.20604815
   0.66556736  0.83380191  0.20582006
   0.83414412  0.83372378  0.70584901
   0.66530350  0.66554303  0.70582525
   0.16567825  0.16609891  0.29489120
   0.33443933  0.33427420  0.29541939
   0.17111425  0.32614655  0.78424454
   0.32738645  0.17076633  0.78537026
   0.79928448  0.47746321  0.12211607
   0.68850629  0.41361350  0.10823442
   0.74514434  0.46463624  0.01246914
   0.70037842  0.02262935  0.12194283
   0.81132931  0.08622038  0.10820850
   0.75455461  0.03570223  0.01234629
   0.02285171  0.79888652  0.62191475
   0.08667528  0.68826219  0.60785112
   0.03610570  0.74539636  0.51213570
   0.47731011  0.70057958  0.62150866
   0.41319497  0.81112402  0.60792325
   0.46382849  0.75469116  0.51197955
   0.20103880  0.97752782  0.37811515
   0.31163345  0.91370465  0.39338315
   0.25392390  0.96533010  0.48832806
   0.29929223  0.52309008  0.37852354
   0.18855009  0.58681571  0.39345262
   0.24631192  0.53504033  0.48852271
   0.97598970  0.29690341  0.87824574
   0.91164128  0.18668955  0.89285861
   0.96174901  0.24437068  0.98846316
   0.52442703  0.20195454  0.87885639
   0.58814420  0.31251956  0.89341451
   0.53784147  0.25479889  0.98893937
   0.20151058  0.52252769  0.87852321
   0.31192234  0.58682768  0.89309707
   0.25445068  0.53617222  0.98861315
   0.29837758  0.97590527  0.87953276
   0.18783318  0.91177757  0.89383284
   0.24522357  0.96204796  0.98954154
   0.97655994  0.20192664  0.37752846
   0.91297467  0.31243809  0.39297387
   0.96450237  0.25436172  0.48784349
   0.52386982  0.29857453  0.37825966
   0.58739798  0.18787498  0.39328703
   0.53592974  0.24572553  0.48834439
   0.79992274  0.02181499  0.62129815
   0.68926801  0.08600597  0.60766298
   0.74580684  0.03542626  0.51171729
   0.69963414  0.47819873  0.62118160
   0.81023106  0.41386155  0.60788582
   0.75401722  0.46468767  0.51181158
   0.02348790  0.70123631  0.12272258
   0.08672718  0.81217855  0.10856070
   0.03615297  0.75504494  0.01291375
   0.47615172  0.79867385  0.12234154
   0.41274061  0.68782964  0.10825002
   0.46343779  0.74491900  0.01258248
   0.34145953  0.34056145  0.63239032
   0.38431092  0.38409225  0.52543988
   0.46532602  0.37325591  0.61940885
   0.37327097  0.46444697  0.61965754
   0.67680996  0.56611125  0.09933676
   0.73109904  0.47536241  0.08475500
   0.87980559  0.54144384  0.34233945
   0.82270586  0.93377481  0.09916782
   0.76856661  0.02465656  0.08462292
   0.62013003  0.95824173  0.34189399
   0.93389541  0.67697454  0.59858453
   0.02497982  0.73103505  0.58432688
   0.95887001  0.87894893  0.84247205
   0.56602956  0.82280439  0.59861006
   0.47499481  0.76868945  0.58420942
   0.54070435  0.62017741  0.84238129
   0.32317856  0.06629564  0.40147515
   0.26882765  0.97559038  0.41612020
   0.11944185  0.04131602  0.15870739
   0.17712063  0.43427326  0.40166699
   0.23140454  0.52497150  0.41632472
   0.38003195  0.45872636  0.15880159
   0.06444497  0.17521697  0.90286489
   0.97330775  0.22939061  0.91645699
   0.03823772  0.38062238  0.65607393
   0.43526491  0.32337266  0.90270234
   0.52655363  0.26955330  0.91682673
   0.46038003  0.11752187  0.65788220
   0.32368068  0.43428603  0.90250098
   0.26927219  0.52508438  0.91651354
   0.11716040  0.45977130  0.65692448
   0.17617831  0.06418538  0.90328300
   0.23055633  0.97336924  0.91741434
   0.38095385  0.03894244  0.65708568
   0.06592859  0.32342668  0.40123016
   0.97485288  0.26943402  0.41567638
   0.04037221  0.12035436  0.15866538
   0.43454257  0.17695248  0.40166919
   0.52562507  0.23085098  0.41617659
   0.45921761  0.37991590  0.15900009
   0.67726424  0.93360277  0.59837412
   0.73173221  0.02429346  0.58395629
   0.87985338  0.95790316  0.84251389
   0.82247590  0.56634395  0.59861271
   0.76795221  0.47570659  0.58407664
   0.61987936  0.54129770  0.84254604
   0.93395186  0.82291021  0.09950539
   0.02519370  0.76916949  0.08514898
   0.95878646  0.62024628  0.34233246
   0.56550008  0.67684172  0.09930515
   0.47435337  0.73075145  0.08484865
   0.54103024  0.87949132  0.34195741
   0.39126334  0.39075987  0.59898294
   0.71209008  0.64280296  0.14250081
   0.78751705  0.85699702  0.14247494
   0.85722669  0.71204446  0.64228197
   0.64260282  0.78762986  0.64227921
   0.28791881  0.14305280  0.35835446
   0.21240793  0.35748627  0.35856464
   0.14102296  0.21025048  0.85957125
   0.35866203  0.28829748  0.85928644
   0.28877249  0.35780251  0.85911917
   0.21104689  0.14071198  0.85986759
   0.14279415  0.28811048  0.35825106
   0.35761732  0.21234495  0.35852968
   0.71226270  0.85697608  0.64210987
   0.78750267  0.64276014  0.64233261
   0.85712978  0.78764373  0.14270452
   0.64243700  0.71211915  0.14246542
   0.58511702  0.58550231  0.07102385
   0.91428430  0.91428892  0.07097210
   0.91400568  0.58587336  0.56989698
   0.58582371  0.91409636  0.56979597
   0.41493913  0.08550607  0.42973712
   0.08541637  0.41489742  0.42955167
   0.08459140  0.08396466  0.93187437
   0.41531842  0.41474252  0.93133170
   0.88151423  0.47691412  0.40126153
   0.81623246  0.54879678  0.27962545
   0.61848338  0.02275491  0.40063984
   0.68370485  0.95072168  0.27918667
   0.02333322  0.88038174  0.90150913
   0.95140782  0.81574789  0.77964228
   0.47632803  0.61870515  0.90145932
   0.54804742  0.68339449  0.77941615
   0.11739815  0.97646593  0.10014063
   0.18316407  0.04878329  0.22119341
   0.38181213  0.52332328  0.09996296
   0.31648432  0.45128985  0.22145478
   0.97370468  0.38365056  0.59658490
   0.04378133  0.31751381  0.71849090
   0.52491003  0.11588049  0.59863236
   0.45484002  0.17908898  0.72180612
   0.11530976  0.52439092  0.59766232
   0.17905654  0.45405618  0.72055075
   0.38338338  0.97474297  0.59758930
   0.31803851  0.04447086  0.71990251
   0.97539911  0.11839022  0.10014199
   0.04824449  0.18386179  0.22119746
   0.52408317  0.38181107  0.10038694
   0.45175169  0.31653622  0.22175446
   0.88150970  0.02216142  0.90160586
   0.81635574  0.95071767  0.77977067
   0.61849147  0.47711480  0.90181533
   0.68328252  0.54852375  0.77972011
   0.02339761  0.61847401  0.40119742
   0.95131830  0.68370745  0.27956848
   0.47636934  0.88134028  0.40074539
   0.54840781  0.81598473  0.27933191
   0.24430228  0.24370479  0.70602144
 
 position of ions in cartesian coordinates  (Angst):
   6.93093511  6.93990851  0.01109522
  13.85214821 13.86809639  0.01582814
  13.84193543  6.94315304  7.40206552
   6.92404917 13.88015695  7.40220037
  11.55583662  9.24498106  3.05095366
   9.22167520 11.57730055  3.04757628
  11.55463992 11.58280686 10.45150160
   9.21520022  9.24817200 10.45114985
   2.29429213  2.30962220  4.36645209
   4.63262774  4.64418795  4.37427304
   2.36791302  4.53780562 11.61230371
   4.53216843  2.38087889 11.62897230
  11.07320072  6.62961042  1.80817191
   9.53848562  5.74308507  1.60262636
  10.32367232  6.45010504  0.18463046
   9.70158570  0.31574112  1.80560670
  11.23881715  1.19831166  1.60224257
  10.45260588  0.49577031  0.18281139
   0.31639472 11.09810011  9.20868763
   1.20021349  9.56226112  9.00044749
   0.50031586 10.35411888  7.58318993
   6.61150066  9.73342747  9.20267469
   5.72376756 11.26779299  9.00151565
   6.42542010 10.48314444  7.58087783
   2.78644464 13.57473149  5.59874861
   4.31818730 12.68895869  5.82482177
   3.51850192 13.40685913  7.23067038
   4.14599995  7.26636875  5.60479552
   2.61207741  8.15118559  5.82585037
   3.41162701  7.43370837  7.23355250
  13.51700846  4.13310017 13.00417893
  12.62518364  2.60333708 13.22055153
  13.31906508  3.40530941 14.63616751
   7.26137352  2.81505653 13.01322080
   8.14432321  4.35007875 13.22878276
   7.44687593  3.55007694 14.64321877
   2.78920668  7.26515235 13.00828747
   4.31884411  8.15793754 13.22408248
   3.52211215  7.45601259 14.63838850
   4.13256683 13.55881693 13.02323584
   2.60096189 12.66880402 13.23497696
   3.39570212 13.36790403 14.65213515
  13.52685711  2.80806115  5.59006149
  12.64633278  4.34235156  5.81876151
  13.35950356  3.53740334  7.22349529
   7.25623936  4.14970782  5.60088831
   8.13583421  2.61320804  5.82339843
   7.42262738  3.41752491  7.23091223
  11.07827234  0.31101853  9.19955758
   9.54569129  1.20191874  8.99766172
  10.32916712  0.49852168  7.57699452
   9.69052986  6.64639889  9.19783188
  11.22243131  5.75311425  9.00096140
  10.44432664  6.45740083  7.57839069
   0.32714101  9.73596946  1.81715247
   1.20360176 11.27584955  1.60745757
   0.50326046 10.48147719  0.19121386
   6.59803696 11.08856299  1.81151033
   5.71932406  9.54967124  1.60285739
   6.42223402 10.34090758  0.18630864
   4.72837263  4.73590735  9.36379929
   5.32260400  5.33877912  7.78018491
   6.44441289  5.18959090  9.17158275
   5.16951264  6.45548113  9.17526506
   9.37700743  7.85989566  1.47087871
  10.12881709  6.59995537  1.25496680
  12.18784390  7.52067312  5.06901798
  11.39926608 12.96368848  1.46837725
  10.64634497  0.34339042  1.25301104
   8.59204767 13.30653043  5.06242208
  12.93641944  9.40544717  8.86323727
   0.34581924 10.15571106  8.65212429
  13.28195004 12.21240965 12.47447809
   7.84100491 11.42981371  8.86361526
   6.57982248 10.67841649  8.65038510
   7.48840986  8.62021992 12.47313425
   4.47526767  0.92558806  5.94463988
   3.72531817 13.54833754  6.16148910
   1.65399953  0.57562852  2.34997935
   2.45320619  6.03374538  5.94748051
   3.20541415  7.29298431  6.16451735
   5.26523504  6.36999465  2.35137416
   0.88922878  2.44421001 13.36871447
  13.47945967  3.19641145 13.56997258
   0.52798805  5.29233330  9.71448238
   6.02654158  4.50086075 13.36630757
   7.29088521  3.75394275 13.57544740
   6.37487521  1.64007482  9.74125746
   4.48117892  6.04052418 13.36332614
   3.72771789  7.30114431 13.57080999
   1.62153132  6.39106599  9.72707645
   2.43665560  0.90290832 13.37490545
   3.19288639 13.52411186 13.58414807
   5.27435891  0.54924833  9.72946340
   0.91254137  4.49500069  5.94101239
  13.50326143  3.74568112  6.15491746
   0.55894201  1.67281449  2.34935729
   6.01831521  2.46169562  5.94751305
   7.28015791  3.21008956  6.16232400
   6.36189979  5.27597422  2.35431332
   9.38226331 12.96788035  8.86012171
  10.13383322  0.34493167  8.64663691
  12.18762614 13.30842920 12.47509771
  11.39260219  7.86970699  8.86365440
  10.63707233  6.61131477  8.64841896
   8.58492714  7.52523772 12.47557369
  12.93994303 11.42470387  1.47337560
   0.35116628 10.67850210  1.26080036
  13.28219580  8.61458483  5.06891452
   7.83544388  9.39702237  1.47041077
   6.57306934 10.14519051  1.25635345
   7.49604824 12.21334162  5.06336111
   5.41860261  5.43230638  8.86913646
   9.86578825  8.92507589  2.11000850
  10.91135896 11.89845312  2.10962549
  11.87427722  9.89285328  9.51026487
   8.90142944 10.94210701  9.51022401
   3.98727820  1.99053955  5.30615214
   2.94196712  4.96724332  5.30926433
   1.95034514  2.92996410 12.72766591
   4.96547237  4.01338533 12.72344868
   3.99755209  4.97823101 12.72097194
   2.92012646  1.96465547 12.73205376
   1.97740642  4.00418524  5.30462109
   4.95301306  2.95243454  5.30874669
   9.86663078 11.90474816  9.50771670
  10.90818796  8.93106974  9.51101472
  11.87544503 10.93571463  2.11302493
   8.90114213  9.88730194  2.10948458
   8.10701432  8.12870334  1.05164973
  12.66792847 12.69281964  1.05088344
  12.66072236  8.14042990  8.43846087
   8.11563866 12.69672160  8.43696518
   5.74632604  1.19263398  6.36311465
   1.18267326  5.76514329  6.36036883
   1.16787506  1.17785526 13.79825763
   5.75040465  5.76960708 13.79022242
  12.21103230  6.62566758  5.94147683
  11.30749880  7.62191775  4.14041224
   8.56586650  0.32115770  5.93227154
   9.47298282 13.20131281  4.13391514
   0.32207080 12.23307766 13.34863985
  13.17865374 11.33424361 11.54415820
   6.59635845  8.60056127 13.34790223
   7.59062517  9.49695050 11.54080976
   1.62905785 13.55632667  1.48278164
   2.53646010  0.68011054  3.27520936
   5.29037564  7.26593419  1.48015095
   4.38462714  6.26758908  3.27907943
  13.48691674  5.33358541  8.83362874
   0.60428978  4.41710182 10.63869012
   7.26904593  1.61650877  8.86394549
   6.29804689  2.49557357 10.68777856
   1.59637761  7.28731498  8.84958207
   2.47864699  6.31256909 10.66919019
   5.31138938 13.53896591  8.84850089
   4.40255213  0.62682024 10.65959177
  13.51175376  1.64477748  1.48280183
   0.66792147  2.55522975  3.27526934
   7.26072789  5.30150974  1.48642877
   6.25798321  4.39698374  3.28351683
  12.20719729  0.31952231 13.35007204
  11.30827862 13.20785534 11.54605915
   8.56522011  6.63505117 13.35317361
   9.46353376  7.62471951 11.54531054
   0.32435615  8.59075863  5.94052756
  13.17923690  9.49470651  4.13956866
   6.60006690 12.23978326  5.93383442
   7.59831926 11.33093685  4.13606579
   3.38183762  3.39234278 10.45405483
 


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


 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 :      2561     2553

 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    76007. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :       8833. kBytes
   fftplans  :       5247. kBytes
   grid      :      17908. kBytes
   one-center:        186. kBytes
   wavefun   :      13833. kBytes
 
     INWAV:  cpu time    2.3299: real time    2.4636
 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    0.0209: real time    0.0210


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


    POTLOK:  cpu time    0.3205: real time    0.3217
    SETDIJ:  cpu time    0.0335: real time    0.0336
    TRIAL :  cpu time    2.4503: real time    2.4631
    CORREC:  cpu time    0.9245: real time    0.9265
    CHARGE:  cpu time    0.2115: real time    0.2125
    --------------------------------------------
      LOOP:  cpu time    3.9467: real time    3.9640

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1097453E+04  (-0.9280329E-07)
 number of electron     697.9999925 magnetization       4.0000001
 augmentation part      116.0556358 magnetization       2.0509871

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       787.44451996
  Ewald energy   TEWEN  =      3773.40897551
  -Hartree energ DENC   =    -45733.43662345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2780.83715526
  PAW double counting   =     65457.12787552   -66893.81489184
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6437.04184104
  atomic energy  EATOM  =     45168.02215025
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.45267983 eV

  energy without entropy =    -1097.45267983  energy(sigma->0) =    -1097.45267983


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




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


    POTLOK:  cpu time    0.3434: real time    0.3439
    SETDIJ:  cpu time    0.0296: real time    0.0296
    TRIAL :  cpu time    2.6543: real time    2.6677
    CORREC:  cpu time    0.9259: real time    0.9279
    CHARGE:  cpu time    0.1661: real time    0.1663
    --------------------------------------------
      LOOP:  cpu time    4.1327: real time    4.1491

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9217183E-07  (-0.5759716E-07)
 number of electron     697.9999925 magnetization       4.0000001
 augmentation part      116.0556300 magnetization       2.0509892

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       787.44451996
  Ewald energy   TEWEN  =      3773.40897551
  -Hartree energ DENC   =    -45733.43699193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2780.83710603
  PAW double counting   =     65457.12922683   -66893.81629967
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6437.04136690
  atomic energy  EATOM  =     45168.02215025
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.45267992 eV

  energy without entropy =    -1097.45267992  energy(sigma->0) =    -1097.45267992


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


  average scaling for gradient   0.9310


 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 -72.4982       2 -72.5335       3 -72.6408       4 -72.5942       5 -73.0513
       6 -73.0366       7 -72.9427       8 -72.9393       9 -72.9211      10 -72.9196
      11 -73.3571      12 -73.4381      13 -38.6933      14 -38.5262      15 -38.5899
      16 -38.6976      17 -38.5299      18 -38.6019      19 -38.6489      20 -38.4847
      21 -38.5658      22 -38.6347      23 -38.4767      24 -38.5541      25 -38.6215
      26 -38.4739      27 -38.5167      28 -38.6105      29 -38.4664      30 -38.5006
      31 -38.5715      32 -38.4494      33 -38.5078      34 -38.5391      35 -38.4183
      36 -38.4846      37 -38.5311      38 -38.4084      39 -38.4775      40 -38.5854
      41 -38.4586      42 -38.5229      43 -38.6161      44 -38.4726      45 -38.5132
      46 -38.6072      47 -38.4654      48 -38.4990      49 -38.6536      50 -38.4872
      51 -38.5678      52 -38.6393      53 -38.4770      54 -38.5575      55 -38.6991
      56 -38.5365      57 -38.6008      58 -38.6908      59 -38.5281      60 -38.5899
      61 -37.4743      62 -37.8385      63 -37.7341      64 -37.7326      65 -57.4123
      66 -55.2758      67 -58.5685      68 -57.4286      69 -55.2850      70 -58.5486
      71 -57.3659      72 -55.2394      73 -58.5192      74 -57.3560      75 -55.2279
      76 -58.4699      77 -57.3201      78 -55.2078      79 -58.4894      80 -57.3248
      81 -55.1967      82 -58.4989      83 -57.2830      84 -55.1836      85 -58.4060
      86 -57.2193      87 -55.1497      88 -58.4192      89 -57.2075      90 -55.1403
      91 -58.4135      92 -57.2930      93 -55.1963      94 -58.4195      95 -57.3195
      96 -55.2041      97 -58.4696      98 -57.3243      99 -55.1948     100 -58.4968
     101 -57.3657     102 -55.2429     103 -58.5261     104 -57.3568     105 -55.2304
     106 -58.4792     107 -57.4254     108 -55.2844     109 -58.5582     110 -57.4160
     111 -55.2770     112 -58.5512     113 -54.0786     114 -71.6000     115 -71.6214
     116 -71.5499     117 -71.5224     118 -71.4871     119 -71.5111     120 -71.3546
     121 -71.2709     122 -71.2404     123 -71.3791     124 -71.4864     125 -71.5104
     126 -71.5489     127 -71.5241     128 -71.6110     129 -71.6116     130 -70.9688
     131 -70.9916     132 -70.9224     133 -70.9244     134 -70.8930     135 -70.8912
     136 -70.9319     137 -70.8524     138 -77.3737     139 -77.5688     140 -77.3405
     141 -77.5482     142 -77.3228     143 -77.5040     144 -77.2559     145 -77.4488
     146 -77.3007     147 -77.4614     148 -77.3071     149 -77.4860     150 -77.2791
     151 -77.3586     152 -77.2656     153 -77.3861     154 -77.2835     155 -77.3659
     156 -77.2765     157 -77.3923     158 -77.2477     159 -77.4420     160 -77.3004
     161 -77.4842     162 -77.3428     163 -77.5099     164 -77.2812     165 -77.4575
     166 -77.3475     167 -77.5583     168 -77.3463     169 -77.5500     170 -76.3213
 
 
 
 E-fermi :  -1.5365     XC(G=0):  -6.0608     alpha+bet : -4.4974


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.3656      1.00000
      2     -24.3185      1.00000
      3     -24.2614      1.00000
      4     -24.2555      1.00000
      5     -24.2530      1.00000
      6     -24.2520      1.00000
      7     -24.2377      1.00000
      8     -24.2151      1.00000
      9     -23.9025      1.00000
     10     -23.8554      1.00000
     11     -23.8281      1.00000
     12     -23.8157      1.00000
     13     -23.7838      1.00000
     14     -23.7451      1.00000
     15     -23.7142      1.00000
     16     -23.6009      1.00000
     17     -23.5108      1.00000
     18     -23.4558      1.00000
     19     -23.4161      1.00000
     20     -23.4096      1.00000
     21     -23.3959      1.00000
     22     -23.3937      1.00000
     23     -23.3744      1.00000
     24     -23.3519      1.00000
     25     -22.1229      1.00000
     26     -22.0584      1.00000
     27     -22.0105      1.00000
     28     -22.0037      1.00000
     29     -22.0015      1.00000
     30     -21.9991      1.00000
     31     -21.9663      1.00000
     32     -21.9420      1.00000
     33     -21.4797      1.00000
     34     -21.4010      1.00000
     35     -21.3751      1.00000
     36     -21.3665      1.00000
     37     -21.3611      1.00000
     38     -21.3597      1.00000
     39     -21.3161      1.00000
     40     -21.2918      1.00000
     41     -19.4096      1.00000
     42     -19.3296      1.00000
     43     -19.3207      1.00000
     44     -19.2749      1.00000
     45     -19.2082      1.00000
     46     -19.2007      1.00000
     47     -19.1545      1.00000
     48     -19.0300      1.00000
     49     -18.9881      1.00000
     50     -17.8963      1.00000
     51     -17.8481      1.00000
     52     -17.8453      1.00000
     53     -17.8058      1.00000
     54     -17.7989      1.00000
     55     -17.7672      1.00000
     56     -17.7600      1.00000
     57     -17.6603      1.00000
     58     -15.0518      1.00000
     59     -15.0384      1.00000
     60     -15.0094      1.00000
     61     -14.9992      1.00000
     62     -14.9717      1.00000
     63     -14.9621      1.00000
     64     -14.9435      1.00000
     65     -14.8859      1.00000
     66     -14.3637      1.00000
     67     -14.3136      1.00000
     68     -14.3090      1.00000
     69     -14.2774      1.00000
     70     -14.2612      1.00000
     71     -14.2286      1.00000
     72     -14.2267      1.00000
     73     -14.1494      1.00000
     74     -13.0760      1.00000
     75     -12.8031      1.00000
     76     -12.7958      1.00000
     77     -12.7275      1.00000
     78     -12.7086      1.00000
     79     -12.6958      1.00000
     80     -12.6893      1.00000
     81     -12.6609      1.00000
     82     -12.6469      1.00000
     83     -12.2214      1.00000
     84     -12.2004      1.00000
     85     -12.1128      1.00000
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     89     -11.7241      1.00000
     90     -11.6450      1.00000
     91     -11.4553      1.00000
     92     -11.4261      1.00000
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     99     -10.0858      1.00000
    100      -9.9703      1.00000
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    356      -0.9160      0.00000
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    365       2.1644      0.00000
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    400       3.9913      0.00000
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    440       5.9135      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.3481      1.00000
      2     -24.3336      1.00000
      3     -24.3111      1.00000
      4     -24.2672      1.00000
      5     -24.2176      1.00000
      6     -24.2138      1.00000
      7     -24.1360      1.00000
      8     -24.1305      1.00000
      9     -23.9232      1.00000
     10     -23.8499      1.00000
     11     -23.8306      1.00000
     12     -23.7902      1.00000
     13     -23.7581      1.00000
     14     -23.7187      1.00000
     15     -23.6557      1.00000
     16     -23.5535      1.00000
     17     -23.4852      1.00000
     18     -23.4800      1.00000
     19     -23.4587      1.00000
     20     -23.3999      1.00000
     21     -23.3597      1.00000
     22     -23.3555      1.00000
     23     -23.2751      1.00000
     24     -23.2709      1.00000
     25     -22.0948      1.00000
     26     -22.0907      1.00000
     27     -22.0669      1.00000
     28     -21.9963      1.00000
     29     -21.9543      1.00000
     30     -21.9504      1.00000
     31     -21.8487      1.00000
     32     -21.8421      1.00000
     33     -21.4507      1.00000
     34     -21.4481      1.00000
     35     -21.4250      1.00000
     36     -21.3425      1.00000
     37     -21.3020      1.00000
     38     -21.2982      1.00000
     39     -21.2011      1.00000
     40     -21.1959      1.00000
     41     -19.3821      1.00000
     42     -19.2628      1.00000
     43     -19.2599      1.00000
     44     -19.2172      1.00000
     45     -19.1533      1.00000
     46     -19.1419      1.00000
     47     -19.0963      1.00000
     48     -19.0052      1.00000
     49     -17.9029      1.00000
     50     -17.8547      1.00000
     51     -17.8367      1.00000
     52     -17.7967      1.00000
     53     -17.7903      1.00000
     54     -17.7510      1.00000
     55     -17.7061      1.00000
     56     -17.6742      1.00000
     57     -17.6066      1.00000
     58     -15.0576      1.00000
     59     -15.0441      1.00000
     60     -15.0028      1.00000
     61     -14.9928      1.00000
     62     -14.9652      1.00000
     63     -14.9557      1.00000
     64     -14.9411      1.00000
     65     -14.8848      1.00000
     66     -14.3677      1.00000
     67     -14.3176      1.00000
     68     -14.3036      1.00000
     69     -14.2716      1.00000
     70     -14.2558      1.00000
     71     -14.2228      1.00000
     72     -14.1855      1.00000
     73     -14.1121      1.00000
     74     -13.0630      1.00000
     75     -12.8027      1.00000
     76     -12.7673      1.00000
     77     -12.7595      1.00000
     78     -12.7431      1.00000
     79     -12.6895      1.00000
     80     -12.6864      1.00000
     81     -12.6031      1.00000
     82     -12.5899      1.00000
     83     -12.2500      1.00000
     84     -12.1609      1.00000
     85     -12.0811      1.00000
     86     -11.9278      1.00000
     87     -11.8638      1.00000
     88     -11.7813      1.00000
     89     -11.6961      1.00000
     90     -11.5934      1.00000
     91     -11.4783      1.00000
     92     -11.4187      1.00000
     93     -11.4000      1.00000
     94     -11.3622      1.00000
     95     -11.3416      1.00000
     96     -11.3216      1.00000
     97     -11.3048      1.00000
     98     -11.2312      1.00000
     99     -10.0759      1.00000
    100      -9.9798      1.00000
    101      -9.9244      1.00000
    102      -9.9065      1.00000
    103      -9.8747      1.00000
    104      -9.8530      1.00000
    105      -9.7726      1.00000
    106      -9.7575      1.00000
    107      -9.7481      1.00000
    108      -9.7080      1.00000
    109      -9.7051      1.00000
    110      -9.6564      1.00000
    111      -9.6040      1.00000
    112      -9.5810      1.00000
    113      -9.5615      1.00000
    114      -9.4792      1.00000
    115      -9.3730      1.00000
    116      -9.2011      1.00000
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    120      -8.9871      1.00000
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    122      -8.9324      1.00000
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    124      -8.8758      1.00000
    125      -8.7946      1.00000
    126      -8.7457      1.00000
    127      -8.7187      1.00000
    128      -8.5874      1.00000
    129      -8.5702      1.00000
    130      -8.5195      1.00000
    131      -8.5148      1.00000
    132      -8.4700      1.00000
    133      -8.4509      1.00000
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    135      -8.3425      1.00000
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    140      -8.1896      1.00000
    141      -8.1754      1.00000
    142      -8.1482      1.00000
    143      -8.1274      1.00000
    144      -8.1040      1.00000
    145      -8.0998      1.00000
    146      -8.0368      1.00000
    147      -7.9925      1.00000
    148      -7.9069      1.00000
    149      -7.8986      1.00000
    150      -7.8477      1.00000
    151      -7.8038      1.00000
    152      -7.7647      1.00000
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    154      -7.6993      1.00000
    155      -7.2887      1.00000
    156      -7.2509      1.00000
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    159      -7.2007      1.00000
    160      -7.1876      1.00000
    161      -7.1704      1.00000
    162      -7.1617      1.00000
    163      -7.1530      1.00000
    164      -7.1264      1.00000
    165      -7.1067      1.00000
    166      -7.1024      1.00000
    167      -7.0645      1.00000
    168      -7.0509      1.00000
    169      -7.0232      1.00000
    170      -7.0153      1.00000
    171      -6.9239      1.00000
    172      -6.9028      1.00000
    173      -6.8879      1.00000
    174      -6.8471      1.00000
    175      -6.8147      1.00000
    176      -6.8098      1.00000
    177      -6.7658      1.00000
    178      -6.7511      1.00000
    179      -6.7256      1.00000
    180      -6.7027      1.00000
    181      -6.6946      1.00000
    182      -6.6811      1.00000
    183      -6.6600      1.00000
    184      -6.6464      1.00000
    185      -6.6312      1.00000
    186      -6.6208      1.00000
    187      -6.5428      1.00000
    188      -6.5411      1.00000
    189      -6.5040      1.00000
    190      -6.4997      1.00000
    191      -6.4865      1.00000
    192      -6.4662      1.00000
    193      -6.4344      1.00000
    194      -6.4213      1.00000
    195      -6.3965      1.00000
    196      -6.3928      1.00000
    197      -6.3482      1.00000
    198      -6.3026      1.00000
    199      -6.2913      1.00000
    200      -6.2901      1.00000
    201      -6.2388      1.00000
    202      -6.2325      1.00000
    203      -6.2028      1.00000
    204      -6.1690      1.00000
    205      -6.1542      1.00000
    206      -6.1400      1.00000
    207      -6.1340      1.00000
    208      -6.1190      1.00000
    209      -6.1015      1.00000
    210      -6.0915      1.00000
    211      -6.0737      1.00000
    212      -6.0464      1.00000
    213      -6.0370      1.00000
    214      -6.0229      1.00000
    215      -5.9971      1.00000
    216      -5.9660      1.00000
    217      -5.9621      1.00000
    218      -5.9516      1.00000
    219      -5.9414      1.00000
    220      -5.9020      1.00000
    221      -5.8392      1.00000
    222      -5.7905      1.00000
    223      -5.7663      1.00000
    224      -5.6776      1.00000
    225      -5.6317      1.00000
    226      -5.5910      1.00000
    227      -5.5597      1.00000
    228      -5.5421      1.00000
    229      -5.5085      1.00000
    230      -5.4779      1.00000
    231      -5.4327      1.00000
    232      -5.3727      1.00000
    233      -5.3610      1.00000
    234      -5.3290      1.00000
    235      -5.2898      1.00000
    236      -5.2814      1.00000
    237      -5.2549      1.00000
    238      -5.2123      1.00000
    239      -5.1711      1.00000
    240      -5.1674      1.00000
    241      -5.1485      1.00000
    242      -5.1103      1.00000
    243      -5.0976      1.00000
    244      -5.0788      1.00000
    245      -5.0569      1.00000
    246      -5.0409      1.00000
    247      -5.0316      1.00000
    248      -4.9925      1.00000
    249      -4.9415      1.00000
    250      -4.9308      1.00000
    251      -4.8940      1.00000
    252      -4.8494      1.00000
    253      -4.7669      1.00000
    254      -4.7258      1.00000
    255      -4.7030      1.00000
    256      -4.6952      1.00000
    257      -4.6450      1.00000
    258      -4.6271      1.00000
    259      -4.6142      1.00000
    260      -4.6047      1.00000
    261      -4.5713      1.00000
    262      -4.5347      1.00000
    263      -4.5185      1.00000
    264      -4.5098      1.00000
    265      -4.4867      1.00000
    266      -4.4634      1.00000
    267      -4.4567      1.00000
    268      -4.4455      1.00000
    269      -4.4397      1.00000
    270      -4.3992      1.00000
    271      -4.3880      1.00000
    272      -4.3534      1.00000
    273      -4.3282      1.00000
    274      -4.3210      1.00000
    275      -4.2897      1.00000
    276      -4.2247      1.00000
    277      -4.2055      1.00000
    278      -4.1744      1.00000
    279      -4.1424      1.00000
    280      -4.0683      1.00000
    281      -4.0526      1.00000
    282      -4.0482      1.00000
    283      -3.9980      1.00000
    284      -3.9809      1.00000
    285      -3.9573      1.00000
    286      -3.9519      1.00000
    287      -3.9350      1.00000
    288      -3.9135      1.00000
    289      -3.9018      1.00000
    290      -3.8860      1.00000
    291      -3.8742      1.00000
    292      -3.8457      1.00000
    293      -3.8396      1.00000
    294      -3.8015      1.00000
    295      -3.7958      1.00000
    296      -3.7337      1.00000
    297      -3.7245      1.00000
    298      -3.6906      1.00000
    299      -3.6851      1.00000
    300      -3.6255      1.00000
    301      -3.6158      1.00000
    302      -3.6052      1.00000
    303      -3.5700      1.00000
    304      -3.5563      1.00000
    305      -3.5448      1.00000
    306      -3.5393      1.00000
    307      -3.5127      1.00000
    308      -3.4954      1.00000
    309      -3.4809      1.00000
    310      -3.4651      1.00000
    311      -3.4551      1.00000
    312      -3.4328      1.00000
    313      -3.4191      1.00000
    314      -3.3872      1.00000
    315      -3.3720      1.00000
    316      -3.3660      1.00000
    317      -3.3048      1.00000
    318      -3.2967      1.00000
    319      -3.2698      1.00000
    320      -3.2492      1.00000
    321      -3.2147      1.00000
    322      -3.1320      1.00000
    323      -3.0880      1.00000
    324      -3.0577      1.00000
    325      -3.0444      1.00000
    326      -3.0337      1.00000
    327      -3.0191      1.00000
    328      -2.9998      1.00000
    329      -2.9849      1.00000
    330      -2.9652      1.00000
    331      -2.9419      1.00000
    332      -2.9052      1.00000
    333      -2.8986      1.00000
    334      -2.8864      1.00000
    335      -2.8531      1.00000
    336      -2.8185      1.00000
    337      -2.8176      1.00000
    338      -2.5915      1.00000
    339      -2.4560      1.00000
    340      -2.4444      1.00000
    341      -2.1134      1.00000
    342      -2.0961      1.00000
    343      -2.0022      1.00000
    344      -1.8092      1.00000
    345      -1.7940      1.00000
    346      -1.7765      1.00000
    347      -1.7387      1.00000
    348      -1.4149      0.00000
    349      -1.3828      0.00000
    350      -1.3074      0.00000
    351      -1.2200      0.00000
    352      -1.1864      0.00000
    353      -1.1112      0.00000
    354      -0.9715      0.00000
    355      -0.8957      0.00000
    356      -0.8396      0.00000
    357       0.7018      0.00000
    358       0.7525      0.00000
    359       0.7674      0.00000
    360       0.7742      0.00000
    361       0.8168      0.00000
    362       0.8286      0.00000
    363       0.9795      0.00000
    364       0.9906      0.00000
    365       2.1657      0.00000
    366       2.1899      0.00000
    367       2.2120      0.00000
    368       2.2901      0.00000
    369       2.3411      0.00000
    370       2.4602      0.00000
    371       2.5290      0.00000
    372       2.5406      0.00000
    373       2.5754      0.00000
    374       2.6005      0.00000
    375       2.6474      0.00000
    376       2.7411      0.00000
    377       2.7581      0.00000
    378       2.7782      0.00000
    379       2.7884      0.00000
    380       2.8349      0.00000
    381       2.8423      0.00000
    382       2.8517      0.00000
    383       2.8977      0.00000
    384       3.0093      0.00000
    385       3.0556      0.00000
    386       3.0645      0.00000
    387       3.0650      0.00000
    388       3.1442      0.00000
    389       3.1578      0.00000
    390       3.2912      0.00000
    391       3.3146      0.00000
    392       3.4112      0.00000
    393       3.5399      0.00000
    394       3.6389      0.00000
    395       3.6697      0.00000
    396       3.7506      0.00000
    397       3.8166      0.00000
    398       3.8436      0.00000
    399       3.8783      0.00000
    400       3.9971      0.00000
    401       4.0884      0.00000
    402       4.1469      0.00000
    403       4.1723      0.00000
    404       4.1744      0.00000
    405       4.2716      0.00000
    406       4.2833      0.00000
    407       4.2936      0.00000
    408       4.3188      0.00000
    409       4.3341      0.00000
    410       4.3546      0.00000
    411       4.3664      0.00000
    412       4.3767      0.00000
    413       4.3834      0.00000
    414       4.4451      0.00000
    415       4.4591      0.00000
    416       4.4708      0.00000
    417       4.4719      0.00000
    418       4.7299      0.00000
    419       4.8522      0.00000
    420       4.8666      0.00000
    421       4.8937      0.00000
    422       5.1418      0.00000
    423       5.1553      0.00000
    424       5.1820      0.00000
    425       5.1956      0.00000
    426       5.2036      0.00000
    427       5.2409      0.00000
    428       5.3055      0.00000
    429       5.3972      0.00000
    430       5.4102      0.00000
    431       5.4629      0.00000
    432       5.4921      0.00000
    433       5.5379      0.00000
    434       5.6351      0.00000
    435       5.6547      0.00000
    436       5.6810      0.00000
    437       5.7437      0.00000
    438       5.7716      0.00000
    439       5.8212      0.00000
    440       5.8383      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
 -8.984  -0.007   0.162  -0.010  -0.001  -0.136   0.007  -0.124
 -0.007  -8.993  -0.080  -0.078   0.098   0.007  -0.129   0.060
  0.162  -0.080  -9.096  -0.078   0.003  -0.124   0.060  -0.053
 -0.010  -0.078  -0.078  -8.994  -0.095   0.010   0.061   0.059
 -0.001   0.098   0.003  -0.095  -9.050   0.001  -0.074  -0.002
 -0.136   0.007  -0.124   0.010   0.001   7.087  -0.017   0.088
  0.007  -0.129   0.060   0.061  -0.074  -0.017   7.079  -0.038
 -0.124   0.060  -0.053   0.059  -0.002   0.088  -0.038   7.038
  0.010   0.061   0.059  -0.128   0.072  -0.019  -0.054  -0.037
  0.001  -0.074  -0.002   0.072  -0.088  -0.000   0.050   0.001
  0.028   0.015   0.004   0.015   0.000  -0.020  -0.012  -0.003
  0.049   0.027   0.007   0.026   0.001  -0.036  -0.021  -0.006
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.001  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.001   0.000   0.000  -0.000   0.001   0.001  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.001   0.000   0.001  -0.000  -0.000
 pseudopotential strength for first ion, spin component:           2
 -9.540  -0.252   0.235  -0.259   0.002   0.310   0.195  -0.186
 -0.252  -9.619   0.004  -0.352   0.097   0.195   0.371  -0.001
  0.235   0.004  -9.461   0.008   0.002  -0.186  -0.001   0.251
 -0.259  -0.352   0.008  -9.629  -0.088   0.200   0.272  -0.004
  0.002   0.097   0.002  -0.088  -9.401  -0.001  -0.077  -0.001
  0.310   0.195  -0.186   0.200  -0.001   6.754  -0.145   0.138
  0.195   0.371  -0.001   0.272  -0.077  -0.145   6.709  -0.001
 -0.186  -0.001   0.251  -0.004  -0.001   0.138  -0.001   6.797
  0.200   0.272  -0.004   0.379   0.070  -0.149  -0.201   0.001
 -0.001  -0.077  -0.001   0.070   0.205   0.001   0.057   0.001
  0.081   0.046   0.010   0.044   0.001  -0.038  -0.024  -0.004
  0.147   0.085   0.019   0.081   0.001  -0.068  -0.042  -0.007
 -0.001   0.001   0.000  -0.001   0.001   0.001  -0.000  -0.000
 -0.001  -0.001   0.001  -0.001  -0.000   0.001   0.001  -0.000
 -0.001  -0.001   0.000   0.001  -0.001   0.001   0.001  -0.000
 -0.001   0.001   0.001  -0.001   0.001   0.001  -0.001  -0.001
 -0.001  -0.001   0.001  -0.001  -0.000   0.001   0.001  -0.000
 -0.001  -0.001   0.001   0.001  -0.001   0.001   0.001  -0.001
 total augmentation occupancy for first ion, spin component:           1
  1.837  -0.139   0.048  -0.141   0.001  -0.042   0.032  -0.007   0.033  -0.000   0.003  -0.022  -0.003  -0.003  -0.003   0.001
 -0.139   1.784   0.045  -0.151  -0.010   0.032  -0.046  -0.010   0.042  -0.008   0.057  -0.019  -0.002  -0.003  -0.004   0.000
  0.048   0.045   1.937   0.046  -0.000  -0.007  -0.010  -0.072  -0.010   0.000  -0.046   0.003   0.001   0.000   0.001  -0.000
 -0.141  -0.151   0.046   1.779   0.013   0.033   0.042  -0.010  -0.045   0.007   0.061  -0.019  -0.004  -0.004  -0.002   0.000
  0.001  -0.010  -0.000   0.013   1.948  -0.000  -0.008   0.000   0.007  -0.077  -0.002   0.001   0.001   0.000  -0.001  -0.000
 -0.042   0.032  -0.007   0.033  -0.000   0.037   0.025  -0.009   0.025  -0.000   0.129  -0.013  -0.001  -0.000  -0.001   0.000
  0.032  -0.046  -0.010   0.042  -0.008   0.025   0.048  -0.003   0.013   0.011   0.082  -0.009  -0.000  -0.000  -0.000   0.000
 -0.007  -0.010  -0.072  -0.010   0.000  -0.009  -0.003   0.015  -0.003   0.000   0.007  -0.000   0.000   0.000   0.000  -0.000
  0.033   0.042  -0.010  -0.045   0.007   0.025   0.013  -0.003   0.048  -0.012   0.079  -0.008  -0.000   0.000  -0.001   0.000
 -0.000  -0.008   0.000   0.007  -0.077  -0.000   0.011   0.000  -0.012   0.020  -0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.003   0.057  -0.046   0.061  -0.002   0.129   0.082   0.007   0.079  -0.000   1.514  -0.195  -0.005  -0.003  -0.004   0.001
 -0.022  -0.019   0.003  -0.019   0.001  -0.013  -0.009  -0.000  -0.008  -0.000  -0.195   0.033   0.000   0.000   0.000  -0.000
 -0.003  -0.002   0.001  -0.004   0.001  -0.001  -0.000   0.000  -0.000  -0.000  -0.005   0.000   0.239   0.075   0.117  -0.023
 -0.003  -0.003   0.000  -0.004   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.003   0.000   0.075   0.250   0.072  -0.007
 -0.003  -0.004   0.001  -0.002  -0.001  -0.001  -0.000   0.000  -0.001   0.000  -0.004   0.000   0.117   0.072   0.238  -0.011
  0.001   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.001  -0.000  -0.023  -0.007  -0.011   0.003
  0.000   0.001   0.000   0.001   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.007  -0.024  -0.007   0.001
  0.001   0.000  -0.000   0.001   0.001   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
 -0.100  -0.122   0.038  -0.124   0.001   0.042   0.039  -0.013   0.039  -0.000   0.075  -0.011  -0.000  -0.001  -0.001  -0.000
 -0.122  -0.143   0.046  -0.139  -0.004   0.039   0.054  -0.013   0.045  -0.001   0.073  -0.003   0.004  -0.001  -0.005   0.000
  0.038   0.046  -0.010   0.047  -0.000  -0.014  -0.013   0.014  -0.013   0.000  -0.016  -0.004   0.000   0.000   0.000   0.000
 -0.124  -0.139   0.047  -0.148   0.007   0.040   0.045  -0.013   0.056  -0.000   0.073  -0.003  -0.005  -0.001   0.003  -0.000
  0.001  -0.004  -0.000   0.007   0.002  -0.000  -0.001   0.000  -0.000   0.010  -0.001  -0.000   0.003  -0.000  -0.004   0.000
  0.042   0.039  -0.014   0.040  -0.000  -0.010  -0.011   0.004  -0.011   0.000  -0.017  -0.001  -0.000  -0.000   0.000   0.000
  0.039   0.054  -0.013   0.045  -0.001  -0.011  -0.014   0.004  -0.012  -0.000  -0.019  -0.001  -0.001  -0.000   0.001   0.000
 -0.013  -0.013   0.014  -0.013   0.000   0.004   0.004  -0.002   0.004  -0.000   0.005   0.000  -0.000   0.000  -0.000  -0.000
  0.039   0.045  -0.013   0.056  -0.000  -0.011  -0.012   0.004  -0.014   0.000  -0.019  -0.001   0.001  -0.000  -0.001   0.000
 -0.000  -0.001   0.000  -0.000   0.010   0.000  -0.000  -0.000   0.000  -0.001   0.000   0.000  -0.001   0.000   0.001  -0.000
  0.075   0.073  -0.016   0.073  -0.001  -0.017  -0.019   0.005  -0.019   0.000   0.005  -0.011  -0.001   0.000  -0.001   0.000
 -0.011  -0.003  -0.004  -0.003  -0.000  -0.001  -0.001   0.000  -0.001   0.000  -0.011   0.002  -0.000   0.000   0.000  -0.000
 -0.000   0.004   0.000  -0.005   0.003  -0.000  -0.001  -0.000   0.001  -0.001  -0.001  -0.000   0.004   0.002   0.003  -0.001
 -0.001  -0.001   0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.002   0.004   0.002  -0.001
 -0.001  -0.005   0.000   0.003  -0.004   0.000   0.001  -0.000  -0.001   0.001  -0.001   0.000   0.003   0.002   0.004  -0.001
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.001  -0.001   0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.001  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.001  -0.001  -0.001   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.336   0.358   9.087   9.781
  2        0.338   0.361   9.088   9.787
  3        0.338   0.365   9.071   9.773
  4        0.337   0.360   9.076   9.773
  5        0.397   0.398   9.108   9.904
  6        0.398   0.399   9.109   9.906
  7        0.396   0.395   9.113   9.904
  8        0.396   0.395   9.109   9.900
  9        0.395   0.394   9.108   9.897
 10        0.397   0.397   9.112   9.905
 11        0.380   0.435   9.025   9.840
 12        0.383   0.440   9.020   9.843
 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        0.629   0.046   0.000   0.675
 18        0.630   0.045   0.000   0.676
 19        0.639   0.045   0.000   0.684
 20        0.629   0.046   0.000   0.676
 21        0.631   0.045   0.000   0.676
 22        0.639   0.045   0.000   0.684
 23        0.630   0.046   0.000   0.676
 24        0.631   0.045   0.000   0.676
 25        0.639   0.045   0.000   0.684
 26        0.630   0.046   0.000   0.676
 27        0.630   0.045   0.000   0.676
 28        0.639   0.045   0.000   0.684
 29        0.631   0.046   0.000   0.676
 30        0.631   0.045   0.000   0.676
 31        0.639   0.045   0.000   0.684
 32        0.630   0.046   0.000   0.676
 33        0.631   0.045   0.000   0.676
 34        0.639   0.045   0.000   0.684
 35        0.630   0.046   0.000   0.676
 36        0.631   0.045   0.000   0.677
 37        0.639   0.045   0.000   0.684
 38        0.630   0.046   0.000   0.676
 39        0.632   0.045   0.000   0.677
 40        0.639   0.045   0.000   0.684
 41        0.630   0.046   0.000   0.676
 42        0.631   0.045   0.000   0.676
 43        0.639   0.045   0.000   0.684
 44        0.630   0.046   0.000   0.676
 45        0.630   0.045   0.000   0.676
 46        0.639   0.045   0.000   0.684
 47        0.630   0.046   0.000   0.676
 48        0.631   0.045   0.000   0.676
 49        0.639   0.045   0.000   0.684
 50        0.629   0.046   0.000   0.675
 51        0.631   0.045   0.000   0.676
 52        0.639   0.045   0.000   0.684
 53        0.629   0.046   0.000   0.676
 54        0.631   0.045   0.000   0.676
 55        0.639   0.045   0.000   0.684
 56        0.630   0.046   0.000   0.676
 57        0.630   0.045   0.000   0.676
 58        0.639   0.045   0.000   0.684
 59        0.630   0.046   0.000   0.676
 60        0.630   0.045   0.000   0.676
 61        0.629   0.047   0.000   0.676
 62        0.643   0.043   0.000   0.686
 63        0.640   0.043   0.000   0.684
 64        0.640   0.043   0.000   0.683
 65        0.864   1.744   0.000   2.608
 66        0.840   1.823   0.000   2.663
 67        0.871   1.716   0.000   2.587
 68        0.865   1.743   0.000   2.608
 69        0.840   1.823   0.000   2.663
 70        0.871   1.716   0.000   2.587
 71        0.865   1.743   0.000   2.608
 72        0.840   1.823   0.000   2.663
 73        0.871   1.716   0.000   2.587
 74        0.864   1.744   0.000   2.608
 75        0.840   1.823   0.000   2.663
 76        0.871   1.715   0.000   2.586
 77        0.864   1.744   0.000   2.608
 78        0.840   1.823   0.000   2.663
 79        0.871   1.714   0.000   2.585
 80        0.865   1.743   0.000   2.608
 81        0.840   1.823   0.000   2.663
 82        0.871   1.716   0.000   2.587
 83        0.865   1.744   0.000   2.610
 84        0.840   1.823   0.000   2.662
 85        0.871   1.717   0.000   2.588
 86        0.865   1.744   0.000   2.608
 87        0.840   1.823   0.000   2.662
 88        0.871   1.717   0.000   2.588
 89        0.865   1.744   0.000   2.609
 90        0.840   1.823   0.000   2.663
 91        0.871   1.717   0.000   2.588
 92        0.865   1.744   0.000   2.609
 93        0.840   1.823   0.000   2.662
 94        0.871   1.717   0.000   2.588
 95        0.864   1.744   0.000   2.608
 96        0.840   1.823   0.000   2.663
 97        0.871   1.715   0.000   2.586
 98        0.865   1.743   0.000   2.608
 99        0.840   1.823   0.000   2.663
100        0.871   1.716   0.000   2.587
101        0.865   1.743   0.000   2.608
102        0.840   1.823   0.000   2.663
103        0.871   1.715   0.000   2.586
104        0.864   1.744   0.000   2.608
105        0.840   1.823   0.000   2.663
106        0.871   1.715   0.000   2.586
107        0.864   1.744   0.000   2.608
108        0.840   1.823   0.000   2.663
109        0.871   1.716   0.000   2.587
110        0.865   1.743   0.000   2.608
111        0.840   1.823   0.000   2.663
112        0.871   1.716   0.000   2.587
113        0.842   1.806   0.000   2.648
114        1.240   2.638   0.000   3.878
115        1.241   2.636   0.000   3.876
116        1.241   2.634   0.000   3.875
117        1.240   2.637   0.000   3.878
118        1.240   2.638   0.000   3.878
119        1.241   2.635   0.000   3.876
120        1.247   2.622   0.000   3.868
121        1.246   2.622   0.000   3.868
122        1.247   2.622   0.000   3.869
123        1.246   2.622   0.000   3.868
124        1.240   2.638   0.000   3.878
125        1.241   2.635   0.000   3.876
126        1.241   2.635   0.000   3.876
127        1.240   2.638   0.000   3.878
128        1.240   2.638   0.000   3.878
129        1.240   2.636   0.000   3.876
130        1.239   2.670   0.000   3.910
131        1.239   2.672   0.000   3.911
132        1.240   2.670   0.000   3.909
133        1.239   2.670   0.000   3.910
134        1.239   2.671   0.000   3.910
135        1.239   2.670   0.000   3.910
136        1.240   2.667   0.000   3.907
137        1.239   2.667   0.000   3.906
138        1.584   3.537   0.000   5.121
139        1.579   3.526   0.000   5.105
140        1.584   3.537   0.000   5.121
141        1.579   3.526   0.000   5.105
142        1.584   3.536   0.000   5.120
143        1.579   3.526   0.000   5.105
144        1.584   3.538   0.000   5.122
145        1.579   3.528   0.000   5.106
146        1.583   3.538   0.000   5.121
147        1.579   3.528   0.000   5.106
148        1.584   3.536   0.000   5.120
149        1.579   3.526   0.000   5.105
150        1.583   3.533   0.000   5.117
151        1.582   3.522   0.000   5.104
152        1.584   3.534   0.000   5.118
153        1.581   3.524   0.000   5.105
154        1.584   3.533   0.000   5.117
155        1.581   3.525   0.000   5.106
156        1.583   3.534   0.000   5.118
157        1.582   3.521   0.000   5.102
158        1.584   3.538   0.000   5.122
159        1.578   3.528   0.000   5.106
160        1.584   3.536   0.000   5.120
161        1.579   3.527   0.000   5.106
162        1.584   3.535   0.000   5.119
163        1.579   3.526   0.000   5.105
164        1.583   3.538   0.000   5.121
165        1.579   3.527   0.000   5.106
166        1.584   3.537   0.000   5.121
167        1.579   3.526   0.000   5.105
168        1.584   3.537   0.000   5.121
169        1.579   3.526   0.000   5.105
170        1.590   3.236   0.000   4.826
------------------------------------------------
tot      161.478 273.088 109.025 543.591
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.008   0.003  -0.540  -0.545
  2       -0.008   0.004  -0.532  -0.537
  3        0.006  -0.003   0.600   0.603
  4        0.007  -0.002   0.616   0.621
  5        0.005   0.003  -0.494  -0.485
  6       -0.006  -0.004   0.474   0.464
  7        0.006   0.004  -0.466  -0.456
  8       -0.006  -0.003   0.520   0.511
  9       -0.006  -0.003   0.521   0.512
 10        0.006   0.004  -0.464  -0.454
 11       -0.010   0.027   0.718   0.735
 12       -0.010   0.025   0.724   0.739
 13        0.000   0.000   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15        0.000  -0.000   0.000   0.000
 16       -0.000  -0.000   0.000  -0.000
 17       -0.000  -0.000   0.000  -0.000
 18       -0.000  -0.000   0.000  -0.000
 19        0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22       -0.000  -0.000   0.000  -0.000
 23       -0.000   0.000   0.000  -0.000
 24       -0.000  -0.000   0.000  -0.000
 25       -0.000  -0.000   0.000  -0.000
 26       -0.000  -0.000   0.000  -0.000
 27       -0.000   0.000   0.000  -0.000
 28        0.000   0.000   0.000   0.000
 29        0.000   0.000   0.000   0.000
 30        0.000   0.000   0.000   0.000
 31        0.000   0.000   0.000   0.000
 32        0.000   0.000   0.000   0.000
 33        0.000  -0.000   0.000   0.000
 34        0.000   0.000   0.000   0.000
 35        0.000  -0.000   0.000   0.000
 36        0.000  -0.000   0.000   0.000
 37        0.000   0.000   0.000   0.000
 38        0.000  -0.000   0.000   0.000
 39        0.000  -0.000   0.000   0.000
 40        0.000   0.000   0.000   0.000
 41        0.000   0.000   0.000   0.000
 42        0.000  -0.000   0.000   0.000
 43       -0.000  -0.000   0.000  -0.000
 44       -0.000   0.000   0.000  -0.000
 45       -0.000   0.000   0.000  -0.000
 46        0.000   0.000   0.000   0.000
 47        0.000   0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.000   0.000   0.000
 52       -0.000  -0.000   0.000  -0.000
 53       -0.000   0.000   0.000  -0.000
 54       -0.000   0.000   0.000  -0.000
 55        0.000   0.000   0.000   0.000
 56        0.000  -0.000   0.000   0.000
 57        0.000   0.000   0.000   0.000
 58       -0.000  -0.000   0.000  -0.000
 59       -0.000  -0.000   0.000  -0.000
 60       -0.000  -0.000   0.000  -0.000
 61        0.001   0.001   0.000   0.002
 62       -0.000   0.000   0.000  -0.000
 63        0.000   0.000   0.000   0.000
 64        0.000   0.000   0.000   0.000
 65       -0.001  -0.000   0.000  -0.001
 66       -0.000   0.000   0.000   0.000
 67        0.001  -0.000   0.000   0.001
 68       -0.000  -0.001   0.000  -0.001
 69       -0.000  -0.000   0.000  -0.001
 70       -0.001  -0.004   0.000  -0.004
 71        0.000   0.001   0.000   0.001
 72        0.000   0.000   0.000   0.001
 73        0.001   0.004   0.000   0.004
 74        0.001   0.000   0.000   0.001
 75        0.000  -0.000   0.000  -0.000
 76       -0.001  -0.000   0.000  -0.002
 77        0.001   0.000   0.000   0.001
 78        0.000  -0.000   0.000  -0.000
 79       -0.001  -0.000   0.000  -0.001
 80        0.000   0.001   0.000   0.001
 81        0.000   0.000   0.000   0.001
 82        0.001   0.004   0.000   0.005
 83        0.002   0.007   0.000   0.010
 84       -0.000   0.000   0.000   0.000
 85       -0.001  -0.005   0.000  -0.006
 86        0.002   0.008   0.000   0.010
 87       -0.000   0.000   0.000  -0.000
 88       -0.001  -0.004   0.000  -0.005
 89        0.002   0.008   0.000   0.010
 90       -0.000   0.000   0.000   0.000
 91       -0.001  -0.005   0.000  -0.005
 92        0.002   0.007   0.000   0.010
 93       -0.000   0.000   0.000   0.000
 94       -0.001  -0.005   0.000  -0.006
 95        0.001   0.000   0.000   0.002
 96        0.000  -0.000   0.000  -0.000
 97       -0.001  -0.000   0.000  -0.001
 98        0.000   0.001   0.000   0.001
 99        0.000   0.000   0.000   0.001
100        0.001   0.004   0.000   0.005
101        0.000   0.001   0.000   0.001
102        0.000   0.000   0.000   0.001
103        0.001   0.004   0.000   0.005
104        0.001   0.000   0.000   0.001
105        0.000  -0.000   0.000  -0.000
106       -0.001  -0.000   0.000  -0.001
107       -0.001  -0.000   0.000  -0.001
108       -0.000   0.000   0.000   0.000
109        0.001   0.000   0.000   0.001
110       -0.000  -0.001   0.000  -0.001
111       -0.000  -0.000   0.000  -0.001
112       -0.001  -0.004   0.000  -0.004
113        0.001   0.006   0.000   0.007
114       -0.014  -0.049   0.000  -0.063
115        0.012   0.040   0.000   0.052
116       -0.011  -0.039   0.000  -0.050
117        0.015   0.052   0.000   0.066
118        0.015   0.052   0.000   0.067
119       -0.011  -0.038   0.000  -0.050
120        0.017   0.062   0.000   0.078
121        0.016   0.056   0.000   0.072
122        0.015   0.052   0.000   0.067
123        0.017   0.065   0.000   0.082
124        0.015   0.053   0.000   0.067
125       -0.011  -0.039   0.000  -0.050
126       -0.011  -0.039   0.000  -0.050
127        0.014   0.052   0.000   0.066
128       -0.014  -0.049   0.000  -0.063
129        0.012   0.040   0.000   0.052
130       -0.012  -0.049   0.000  -0.060
131       -0.011  -0.049   0.000  -0.060
132        0.013   0.055   0.000   0.067
133        0.012   0.053   0.000   0.066
134        0.012   0.054   0.000   0.066
135        0.013   0.055   0.000   0.068
136       -0.011  -0.033   0.000  -0.045
137       -0.012  -0.040   0.000  -0.052
138        0.002   0.030   0.000   0.033
139       -0.004  -0.077   0.000  -0.081
140        0.003   0.069   0.000   0.072
141        0.004   0.088   0.000   0.092
142       -0.002  -0.063   0.000  -0.065
143       -0.004  -0.086   0.000  -0.090
144       -0.002  -0.020   0.000  -0.022
145        0.004   0.084   0.000   0.088
146       -0.002  -0.027   0.000  -0.029
147        0.004   0.083   0.000   0.086
148       -0.002  -0.066   0.000  -0.069
149       -0.004  -0.086   0.000  -0.090
150        0.003   0.091   0.000   0.094
151        0.003   0.110   0.000   0.113
152        0.003   0.090   0.000   0.093
153        0.004   0.108   0.000   0.112
154        0.003   0.093   0.000   0.096
155        0.003   0.104   0.000   0.108
156        0.003   0.089   0.000   0.092
157        0.004   0.115   0.000   0.119
158       -0.002  -0.020   0.000  -0.021
159        0.004   0.083   0.000   0.087
160       -0.002  -0.065   0.000  -0.068
161       -0.004  -0.086   0.000  -0.090
162       -0.002  -0.066   0.000  -0.068
163       -0.004  -0.086   0.000  -0.090
164       -0.002  -0.023   0.000  -0.025
165        0.004   0.084   0.000   0.088
166        0.002   0.027   0.000   0.029
167       -0.004  -0.078   0.000  -0.082
168        0.003   0.068   0.000   0.070
169        0.004   0.088   0.000   0.092
170        0.011   0.805   0.000   0.816
------------------------------------------------
tot        0.096   1.860   1.677   3.634
 
    FORLOC:  cpu time    0.0698: real time    0.0700
    FORNL :  cpu time    3.0479: real time    3.0531
    STRESS:  cpu time    3.5890: real time    3.5956
    FORCOR:  cpu time    0.2849: real time    0.2852
    OFIELD:  cpu time    0.0009: real time    0.0009

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

         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)  -10.51017

 E6    (eV) :    -7.3967
 E8    (eV) :    -3.1135
 % E8        : 29.62
    FORVDW:  cpu time    1.6936: real time    1.6972

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   787.44452   787.44452   787.44452
  Ewald     663.85691   705.96293  2403.33395  -594.16073    31.36790    18.67753
  Hartree 14108.77585 14161.11194 17463.54850  -456.85719    39.97391    22.76507
  E(xc)   -3167.97536 -3168.05134 -3178.06164    -0.34457    -0.01178     0.02018
  Local  -23402.29338-23498.45291-28542.37525  1040.14045   -74.19551   -43.73301
  n-local -1652.81022 -1652.75693 -1660.80824    -2.60641    -0.79175    -0.80734
  augment  1376.33944  1376.57799  1370.08011     3.43025     0.34875     0.47242
  Kinetic 11291.52438 11293.08250 11364.60711     9.93793     2.89254     2.18573
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -6.01807    -6.03972    -7.67090     0.06155     0.00609     0.01561
  -------------------------------------------------------------------------------------
  Total      -1.15593    -1.12101     0.09816    -0.39871    -0.40983    -0.40381
  in kB      -0.65043    -0.63078     0.05523    -0.22435    -0.23061    -0.22722
  external pressure =       -0.41 kB  Pullay stress =        0.00 kB


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

  length of vectors
    13.852600000 13.881700000 14.807000000     0.072188620  0.072037317  0.067535655


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.128E+02 -.130E+02 -.247E+02   0.126E+02 0.128E+02 0.245E+02   0.232E+00 0.204E+00 0.168E+00
   0.108E+02 0.121E+02 -.138E+02   -.106E+02 -.119E+02 0.138E+02   -.158E+00 -.184E+00 0.702E-02
   0.346E+02 -.245E+02 0.329E+02   -.343E+02 0.243E+02 -.325E+02   -.296E+00 0.220E+00 -.446E+00
   -.235E+02 0.336E+02 0.315E+02   0.233E+02 -.333E+02 -.312E+02   0.172E+00 -.255E+00 -.333E+00
   -.164E+03 0.158E+03 0.633E+02   0.163E+03 -.157E+03 -.646E+02   0.107E+01 -.108E+01 0.130E+01
   0.159E+03 -.164E+03 0.630E+02   -.158E+03 0.163E+03 -.642E+02   -.103E+01 0.104E+01 0.128E+01
   -.163E+03 -.163E+03 0.473E+02   0.162E+03 0.162E+03 -.486E+02   0.107E+01 0.110E+01 0.136E+01
   0.140E+03 0.140E+03 0.425E+02   -.139E+03 -.139E+03 -.436E+02   -.105E+01 -.107E+01 0.123E+01
   0.178E+03 0.178E+03 -.212E+02   -.177E+03 -.177E+03 0.224E+02   -.110E+01 -.115E+01 -.134E+01
   -.159E+03 -.158E+03 0.853E+01   0.158E+03 0.157E+03 -.722E+01   0.113E+01 0.114E+01 -.140E+01
   0.305E+03 -.263E+03 -.183E+03   -.301E+03 0.260E+03 0.181E+03   -.350E+01 0.385E+01 0.210E+01
   -.264E+03 0.301E+03 -.188E+03   0.260E+03 -.298E+03 0.186E+03   0.368E+01 -.340E+01 0.199E+01
   -.669E+02 0.465E+02 -.593E+01   0.718E+02 -.465E+02 0.882E+01   -.487E+01 -.246E-01 -.289E+01
   -.170E+02 0.786E+02 -.262E+02   0.140E+02 -.831E+02 0.280E+02   0.306E+01 0.447E+01 -.177E+01
   -.578E+02 0.401E+02 0.491E+02   0.587E+02 -.409E+02 -.546E+02   -.953E+00 0.840E+00 0.549E+01
   0.662E+02 -.464E+02 -.598E+01   -.711E+02 0.464E+02 0.887E+01   0.487E+01 0.143E-01 -.289E+01
   0.161E+02 -.783E+02 -.263E+02   -.130E+02 0.828E+02 0.281E+02   -.307E+01 -.446E+01 -.178E+01
   0.566E+02 -.401E+02 0.495E+02   -.576E+02 0.410E+02 -.550E+02   0.948E+00 -.853E+00 0.549E+01
   -.456E+02 -.666E+02 -.637E+01   0.456E+02 0.714E+02 0.928E+01   0.232E-01 -.486E+01 -.291E+01
   -.769E+02 -.184E+02 -.262E+02   0.813E+02 0.153E+02 0.280E+02   -.445E+01 0.308E+01 -.177E+01
   -.395E+02 -.579E+02 0.510E+02   0.404E+02 0.589E+02 -.564E+02   -.865E+00 -.972E+00 0.548E+01
   0.448E+02 0.618E+02 -.633E+01   -.448E+02 -.667E+02 0.920E+01   -.354E-01 0.487E+01 -.289E+01
   0.782E+02 0.154E+02 -.262E+02   -.827E+02 -.123E+02 0.280E+02   0.446E+01 -.305E+01 -.179E+01
   0.397E+02 0.544E+02 0.515E+02   -.405E+02 -.553E+02 -.570E+02   0.864E+00 0.960E+00 0.548E+01
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   0.554E+02 0.584E+02 0.388E+03   -.568E+02 -.602E+02 -.403E+03   0.139E+01 0.184E+01 0.144E+02
 -----------------------------------------------------------------------------------------------
   -.306E+01 -.409E+01 -.117E+02   -.441E-12 -.142E-12 -.171E-12   0.305E+01 0.408E+01 0.117E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.93094      6.93991      0.01110         0.001345     -0.001705     -0.002705
     13.85215     13.86810      0.01583        -0.015807     -0.008087     -0.021140
     13.84194      6.94315      7.40207         0.002707     -0.000513      0.000318
      6.92405     13.88016      7.40220        -0.002352      0.002977      0.002579
     11.55584      9.24498      3.05095         0.000103     -0.000765     -0.004515
      9.22168     11.57730      3.04758        -0.000970     -0.000044     -0.001717
     11.55464     11.58281     10.45150         0.004765      0.004681      0.003563
      9.21520      9.24817     10.45115        -0.001889     -0.000888      0.002517
      2.29429      2.30962      4.36645         0.001729      0.001035      0.001071
      4.63263      4.64419      4.37427         0.000095     -0.000245      0.001261
      2.36791      4.53781     11.61230         0.003137      0.003614     -0.002014
      4.53217      2.38088     11.62897        -0.000887     -0.000749     -0.000934
     11.07320      6.62961      1.80817         0.001850     -0.001998     -0.001729
      9.53849      5.74309      1.60263        -0.000126      0.000221      0.000219
     10.32367      6.45011      0.18463        -0.000031     -0.001168     -0.001129
      9.70159      0.31574      1.80561        -0.001578     -0.001743     -0.001757
     11.23882      1.19831      1.60224         0.000225     -0.003585     -0.000562
     10.45261      0.49577      0.18281         0.000435     -0.003632     -0.000097
      0.31639     11.09810      9.20869         0.000590      0.004501     -0.002693
      1.20021      9.56226      9.00045        -0.001915      0.001524     -0.000166
      0.50032     10.35412      7.58319        -0.003124      0.000398     -0.001190
      6.61150      9.73343      9.20267         0.000434     -0.003811     -0.002773
      5.72377     11.26779      9.00152         0.002399      0.000476     -0.000190
      6.42542     10.48314      7.58088         0.002474      0.000699     -0.003249
      2.78644     13.57473      5.59875        -0.000235      0.000355      0.001352
      4.31819     12.68896      5.82482        -0.000940     -0.001436      0.003222
      3.51850     13.40686      7.23067        -0.000497      0.000452      0.002302
      4.14600      7.26637      5.60480         0.001102     -0.000643      0.002397
      2.61208      8.15119      5.82585         0.000975     -0.000038      0.002778
      3.41163      7.43371      7.23355         0.001000     -0.000654      0.002987
     13.51701      4.13310     13.00418        -0.001771      0.000307      0.001921
     12.62518      2.60334     13.22055         0.002472     -0.001624      0.002310
     13.31907      3.40531     14.63617         0.008158     -0.005394     -0.000708
      7.26137      2.81506     13.01322         0.000213     -0.003646      0.001567
      8.14432      4.35008     13.22878        -0.004425      0.000785      0.001654
      7.44688      3.55008     14.64322        -0.004374     -0.000181      0.002298
      2.78921      7.26515     13.00829        -0.003164      0.002093      0.000472
      4.31884      8.15794     13.22408         0.001582     -0.002948      0.001809
      3.52211      7.45601     14.63839        -0.000596     -0.001193      0.001960
      4.13257     13.55882     13.02324         0.000347      0.001402      0.002605
      2.60096     12.66880     13.23498         0.002359      0.001384      0.002154
      3.39570     13.36790     14.65214        -0.001112      0.006490     -0.000876
     13.52686      2.80806      5.59006         0.001013     -0.000965      0.000784
     12.64633      4.34235      5.81876        -0.000367     -0.001589      0.002675
     13.35950      3.53740      7.22350         0.001253     -0.001558      0.001607
      7.25624      4.14971      5.60089        -0.000161      0.001027      0.003589
      8.13583      2.61321      5.82340         0.000543      0.000673      0.003666
      7.42263      3.41752      7.23091        -0.000839     -0.000027      0.003893
     11.07827      0.31102      9.19956         0.003968      0.001929     -0.002824
      9.54569      1.20192      8.99766         0.000540     -0.001033     -0.000647
     10.32917      0.49852      7.57699        -0.000251     -0.002043     -0.001325
      9.69053      6.64640      9.19783        -0.004626      0.001321     -0.002247
     11.22243      5.75311      9.00096        -0.000954      0.002258      0.000280
     10.44433      6.45740      7.57839        -0.000392      0.002901     -0.002543
      0.32714      9.73597      1.81715        -0.000582     -0.003689     -0.000246
      1.20360     11.27585      1.60746         0.003069     -0.002754     -0.000007
      0.50326     10.48148      0.19121         0.001215     -0.002612     -0.000760
      6.59804     11.08856      1.81151         0.002579     -0.000407     -0.001367
      5.71932      9.54967      1.60286        -0.002001      0.001661     -0.001104
      6.42223     10.34091      0.18631        -0.001508     -0.000413     -0.002064
      4.72837      4.73591      9.36380         0.009955      0.009653     -0.016781
      5.32260      5.33878      7.78018         0.013389      0.013028     -0.013454
      6.44441      5.18959      9.17158         0.010503      0.009311     -0.011366
      5.16951      6.45548      9.17527         0.009715      0.010020     -0.011336
      9.37701      7.85990      1.47088         0.001280     -0.001602     -0.000478
     10.12882      6.59996      1.25497         0.000106     -0.001010     -0.001183
     12.18784      7.52067      5.06902         0.000044     -0.000863      0.000414
     11.39927     12.96369      1.46838        -0.002374      0.001596     -0.000129
     10.64634      0.34339      1.25301        -0.003765      0.001377     -0.000399
      8.59205     13.30653      5.06242        -0.002623      0.002275      0.004404
     12.93642      9.40545      8.86324        -0.002244      0.001789      0.000158
      0.34582     10.15571      8.65212        -0.002405      0.001764     -0.000561
     13.28195     12.21241     12.47448        -0.002339     -0.004555     -0.004359
      7.84100     11.42981      8.86362         0.000398     -0.001935     -0.001439
      6.57982     10.67842      8.65039         0.000208     -0.002394     -0.001988
      7.48841      8.62022     12.47313         0.000025      0.000384     -0.000909
      4.47527      0.92559      5.94464         0.001238      0.000155      0.001382
      3.72532     13.54834      6.16149        -0.001921     -0.001282      0.001785
      1.65400      0.57563      2.34998        -0.001587      0.000746      0.002995
      2.45321      6.03375      5.94748        -0.000081     -0.000256      0.001454
      3.20541      7.29298      6.16452         0.001252     -0.000390      0.002470
      5.26524      6.36999      2.35137         0.000484      0.000171      0.000002
      0.88923      2.44421     13.36871         0.001108      0.010581     -0.002270
     13.47946      3.19641     13.56997        -0.001971     -0.006833      0.003964
      0.52799      5.29233      9.71448        -0.001343     -0.000696     -0.000019
      6.02654      4.50086     13.36631        -0.001762     -0.002838      0.001746
      7.29089      3.75394     13.57545        -0.002237     -0.002708      0.001513
      6.37488      1.64007      9.74126         0.000526     -0.000515     -0.000314
      4.48118      6.04052     13.36333        -0.001819     -0.001450      0.001835
      3.72772      7.30114     13.57081        -0.002262     -0.001078      0.001207
      1.62153      6.39107      9.72708         0.000718     -0.002446      0.002487
      2.43666      0.90291     13.37491         0.008295      0.001112     -0.000368
      3.19289     13.52411     13.58415        -0.006162     -0.001611      0.005031
      5.27436      0.54925      9.72946         0.001171     -0.001596     -0.001819
      0.91254      4.49500      5.94101         0.000632      0.000861      0.001314
     13.50326      3.74568      6.15492        -0.000202     -0.002633      0.001298
      0.55894      1.67281      2.34936         0.000497     -0.000943      0.003361
      6.01832      2.46170      5.94751        -0.000122     -0.000798      0.001436
      7.28016      3.21009      6.16232        -0.000089      0.000724      0.003158
      6.36190      5.27597      2.35431         0.000576     -0.000075      0.000216
      9.38226     12.96788      8.86012         0.001590     -0.001540      0.000211
     10.13383      0.34493      8.64664         0.001157     -0.001298     -0.000760
     12.18763     13.30843     12.47510        -0.003345     -0.003072     -0.003828
     11.39260      7.86971      8.86365        -0.002684      0.000337     -0.001207
     10.63707      6.61131      8.64842        -0.003274      0.000576     -0.001351
      8.58493      7.52524     12.47557        -0.000264      0.000610     -0.000854
     12.93994     11.42470      1.47338         0.000607     -0.000462      0.001283
      0.35117     10.67850      1.26080        -0.002479      0.003124     -0.000286
     13.28220      8.61458      5.06891        -0.000133      0.000383     -0.000755
      7.83544      9.39702      1.47041        -0.000365     -0.002226     -0.002434
      6.57307     10.14519      1.25635        -0.000466     -0.000128     -0.001625
      7.49605     12.21334      5.06336        -0.002033      0.001495      0.002809
      5.41860      5.43231      8.86914         0.010283      0.009926     -0.012760
      9.86579      8.92508      2.11001        -0.000760     -0.001018     -0.001145
     10.91136     11.89845      2.10963        -0.002642     -0.002885     -0.005997
     11.87428      9.89285      9.51026        -0.002848     -0.000118      0.001795
      8.90143     10.94211      9.51022        -0.000109     -0.000572      0.001776
      3.98728      1.99054      5.30615         0.001329     -0.001742      0.000856
      2.94197      4.96724      5.30926        -0.000337      0.001065      0.000273
      1.95035      2.92996     12.72767         0.009087     -0.001881      0.000651
      4.96547      4.01339     12.72345        -0.003083     -0.001665      0.001527
      3.99755      4.97823     12.72097        -0.001894     -0.001982      0.001402
      2.92013      1.96466     12.73205        -0.003710      0.006811      0.002442
      1.97741      4.00419      5.30462        -0.000998      0.001139      0.000797
      4.95301      2.95243      5.30875         0.001129     -0.000973      0.000411
      9.86663     11.90475      9.50772        -0.000678     -0.001744      0.002934
     10.90819      8.93107      9.51101        -0.001957      0.000589      0.000879
     11.87545     10.93571      2.11302        -0.000899     -0.001032     -0.006262
      8.90114      9.88730      2.10948        -0.002383     -0.000416     -0.002768
      8.10701      8.12870      1.05165         0.000183     -0.001893     -0.001840
     12.66793     12.69282      1.05088        -0.000770      0.002717      0.002822
     12.66072      8.14043      8.43846        -0.003151      0.001935     -0.002367
      8.11564     12.69672      8.43697         0.001431     -0.001872     -0.003409
      5.74633      1.19263      6.36311        -0.000465      0.000245      0.002408
      1.18267      5.76514      6.36037         0.001487     -0.001207      0.001849
      1.16788      1.17786     13.79826        -0.006162     -0.004560      0.008343
      5.75040      5.76961     13.79022        -0.001623     -0.002721      0.003076
     12.21103      6.62567      5.94148         0.000313     -0.002359     -0.001839
     11.30750      7.62192      4.14041        -0.001733     -0.000209      0.000849
      8.56587      0.32116      5.93227         0.001301      0.003549     -0.001229
      9.47298     13.20131      4.13392        -0.000901     -0.004099     -0.000519
      0.32207     12.23308     13.34864        -0.001207      0.000089     -0.002648
     13.17865     11.33424     11.54416        -0.000642     -0.001015      0.003753
      6.59636      8.60056     13.34790        -0.000051      0.000213     -0.002330
      7.59063      9.49695     11.54081        -0.001118      0.001372     -0.000724
      1.62906     13.55633      1.48278        -0.004758     -0.000041      0.005269
      2.53646      0.68011      3.27521         0.003759      0.002272      0.003719
      5.29038      7.26593      1.48015         0.000523      0.000054      0.001930
      4.38463      6.26759      3.27908         0.001145     -0.000778      0.002194
     13.48692      5.33359      8.83363        -0.003025      0.003586     -0.001464
      0.60429      4.41710     10.63869        -0.004655      0.000402      0.000905
      7.26905      1.61651      8.86395         0.002658     -0.000838      0.004875
      6.29805      2.49557     10.68778        -0.001448     -0.002384      0.001825
      1.59638      7.28731      8.84958        -0.002595      0.000415      0.004949
      2.47865      6.31257     10.66919        -0.000769     -0.000436      0.001066
      5.31139     13.53897      8.84850         0.000137     -0.004068      0.000780
      4.40255      0.62682     10.65959         0.001294     -0.001238      0.001164
     13.51175      1.64478      1.48280        -0.001794     -0.000408      0.007508
      0.66792      2.55523      3.27527         0.002317      0.004183      0.004084
      7.26073      5.30151      1.48643         0.001478     -0.001594      0.002776
      6.25798      4.39698      3.28352         0.001208     -0.000025      0.002096
     12.20720      0.31952     13.35007         0.005831     -0.003596      0.000488
     11.30828     13.20786     11.54606         0.000728     -0.000792      0.004995
      8.56522      6.63505     13.35317        -0.002294      0.001134     -0.001248
      9.46353      7.62472     11.54531         0.000297      0.000604     -0.000357
      0.32436      8.59076      5.94053         0.001674     -0.000180     -0.002936
     13.17924      9.49471      4.13957        -0.002140      0.000114      0.000180
      6.60007     12.23978      5.93383        -0.003232     -0.001646     -0.003057
      7.59832     11.33094      4.13607         0.001125      0.000640      0.000035
      3.38184      3.39234     10.45405         0.005796      0.006708      0.003021
 -----------------------------------------------------------------------------------
    total drift:                               -0.005992     -0.002982     -0.020494


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1107.96285349 eV

  energy  without entropy=    -1107.96285349  energy(sigma->0) =    -1107.96285349
 


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


    POTLOK:  cpu time    0.3515: real time    0.3518


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


 stress matrix after NEB project (eV)
     -1.15593     -0.39871     -0.40381
     -0.39871     -1.12101     -0.40983
     -0.40381     -0.40983      0.09816
  FORCES: max atom, RMS     0.027607    0.005710
  FORCE total and by dimension    0.074453    0.021140
  Stress total and by dimension    1.892734    1.155929
 writing wavefunctions
     LOOP+:  cpu time   40.5540: real time   40.7179
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.336   0.358   9.087   9.781
  2        0.338   0.361   9.088   9.787
  3        0.338   0.365   9.071   9.773
  4        0.337   0.360   9.076   9.773
  5        0.397   0.398   9.108   9.904
  6        0.398   0.399   9.109   9.906
  7        0.396   0.395   9.113   9.904
  8        0.396   0.395   9.109   9.900
  9        0.395   0.394   9.108   9.897
 10        0.397   0.397   9.112   9.905
 11        0.380   0.435   9.025   9.840
 12        0.383   0.440   9.020   9.843
 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        0.629   0.046   0.000   0.675
 18        0.630   0.045   0.000   0.676
 19        0.639   0.045   0.000   0.684
 20        0.629   0.046   0.000   0.676
 21        0.631   0.045   0.000   0.676
 22        0.639   0.045   0.000   0.684
 23        0.630   0.046   0.000   0.676
 24        0.631   0.045   0.000   0.676
 25        0.639   0.045   0.000   0.684
 26        0.630   0.046   0.000   0.676
 27        0.630   0.045   0.000   0.676
 28        0.639   0.045   0.000   0.684
 29        0.631   0.046   0.000   0.676
 30        0.631   0.045   0.000   0.676
 31        0.639   0.045   0.000   0.684
 32        0.630   0.046   0.000   0.676
 33        0.631   0.045   0.000   0.676
 34        0.639   0.045   0.000   0.684
 35        0.630   0.046   0.000   0.676
 36        0.631   0.045   0.000   0.677
 37        0.639   0.045   0.000   0.684
 38        0.630   0.046   0.000   0.676
 39        0.632   0.045   0.000   0.677
 40        0.639   0.045   0.000   0.684
 41        0.630   0.046   0.000   0.676
 42        0.631   0.045   0.000   0.676
 43        0.639   0.045   0.000   0.684
 44        0.630   0.046   0.000   0.676
 45        0.630   0.045   0.000   0.676
 46        0.639   0.045   0.000   0.684
 47        0.630   0.046   0.000   0.676
 48        0.631   0.045   0.000   0.676
 49        0.639   0.045   0.000   0.684
 50        0.629   0.046   0.000   0.675
 51        0.631   0.045   0.000   0.676
 52        0.639   0.045   0.000   0.684
 53        0.629   0.046   0.000   0.676
 54        0.631   0.045   0.000   0.676
 55        0.639   0.045   0.000   0.684
 56        0.630   0.046   0.000   0.676
 57        0.630   0.045   0.000   0.676
 58        0.639   0.045   0.000   0.684
 59        0.630   0.046   0.000   0.676
 60        0.630   0.045   0.000   0.676
 61        0.629   0.047   0.000   0.676
 62        0.643   0.043   0.000   0.686
 63        0.640   0.043   0.000   0.684
 64        0.640   0.043   0.000   0.683
 65        0.864   1.744   0.000   2.608
 66        0.840   1.823   0.000   2.663
 67        0.871   1.716   0.000   2.587
 68        0.865   1.743   0.000   2.608
 69        0.840   1.823   0.000   2.663
 70        0.871   1.716   0.000   2.587
 71        0.865   1.743   0.000   2.608
 72        0.840   1.823   0.000   2.663
 73        0.871   1.716   0.000   2.587
 74        0.864   1.744   0.000   2.608
 75        0.840   1.823   0.000   2.663
 76        0.871   1.715   0.000   2.586
 77        0.864   1.744   0.000   2.608
 78        0.840   1.823   0.000   2.663
 79        0.871   1.714   0.000   2.585
 80        0.865   1.743   0.000   2.608
 81        0.840   1.823   0.000   2.663
 82        0.871   1.716   0.000   2.587
 83        0.865   1.744   0.000   2.610
 84        0.840   1.823   0.000   2.662
 85        0.871   1.717   0.000   2.588
 86        0.865   1.744   0.000   2.608
 87        0.840   1.823   0.000   2.662
 88        0.871   1.717   0.000   2.588
 89        0.865   1.744   0.000   2.609
 90        0.840   1.823   0.000   2.663
 91        0.871   1.717   0.000   2.588
 92        0.865   1.744   0.000   2.609
 93        0.840   1.823   0.000   2.662
 94        0.871   1.717   0.000   2.588
 95        0.864   1.744   0.000   2.608
 96        0.840   1.823   0.000   2.663
 97        0.871   1.715   0.000   2.586
 98        0.865   1.743   0.000   2.608
 99        0.840   1.823   0.000   2.663
100        0.871   1.716   0.000   2.587
101        0.865   1.743   0.000   2.608
102        0.840   1.823   0.000   2.663
103        0.871   1.715   0.000   2.586
104        0.864   1.744   0.000   2.608
105        0.840   1.823   0.000   2.663
106        0.871   1.715   0.000   2.586
107        0.864   1.744   0.000   2.608
108        0.840   1.823   0.000   2.663
109        0.871   1.716   0.000   2.587
110        0.865   1.743   0.000   2.608
111        0.840   1.823   0.000   2.663
112        0.871   1.716   0.000   2.587
113        0.842   1.806   0.000   2.648
114        1.240   2.638   0.000   3.878
115        1.241   2.636   0.000   3.876
116        1.241   2.634   0.000   3.875
117        1.240   2.637   0.000   3.878
118        1.240   2.638   0.000   3.878
119        1.241   2.635   0.000   3.876
120        1.247   2.622   0.000   3.868
121        1.246   2.622   0.000   3.868
122        1.247   2.622   0.000   3.869
123        1.246   2.622   0.000   3.868
124        1.240   2.638   0.000   3.878
125        1.241   2.635   0.000   3.876
126        1.241   2.635   0.000   3.876
127        1.240   2.638   0.000   3.878
128        1.240   2.638   0.000   3.878
129        1.240   2.636   0.000   3.876
130        1.239   2.670   0.000   3.910
131        1.239   2.672   0.000   3.911
132        1.240   2.670   0.000   3.909
133        1.239   2.670   0.000   3.910
134        1.239   2.671   0.000   3.910
135        1.239   2.670   0.000   3.910
136        1.240   2.667   0.000   3.907
137        1.239   2.667   0.000   3.906
138        1.584   3.537   0.000   5.121
139        1.579   3.526   0.000   5.105
140        1.584   3.537   0.000   5.121
141        1.579   3.526   0.000   5.105
142        1.584   3.536   0.000   5.120
143        1.579   3.526   0.000   5.105
144        1.584   3.538   0.000   5.122
145        1.579   3.528   0.000   5.106
146        1.583   3.538   0.000   5.121
147        1.579   3.528   0.000   5.106
148        1.584   3.536   0.000   5.120
149        1.579   3.526   0.000   5.105
150        1.583   3.533   0.000   5.117
151        1.582   3.522   0.000   5.104
152        1.584   3.534   0.000   5.118
153        1.581   3.524   0.000   5.105
154        1.584   3.533   0.000   5.117
155        1.581   3.525   0.000   5.106
156        1.583   3.534   0.000   5.118
157        1.582   3.521   0.000   5.102
158        1.584   3.538   0.000   5.122
159        1.578   3.528   0.000   5.106
160        1.584   3.536   0.000   5.120
161        1.579   3.527   0.000   5.106
162        1.584   3.535   0.000   5.119
163        1.579   3.526   0.000   5.105
164        1.583   3.538   0.000   5.121
165        1.579   3.527   0.000   5.106
166        1.584   3.537   0.000   5.121
167        1.579   3.526   0.000   5.105
168        1.584   3.537   0.000   5.121
169        1.579   3.526   0.000   5.105
170        1.590   3.236   0.000   4.826
------------------------------------------------
tot      161.478 273.088 109.025 543.591
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.008   0.003  -0.540  -0.545
  2       -0.008   0.004  -0.532  -0.537
  3        0.006  -0.003   0.600   0.603
  4        0.007  -0.002   0.616   0.621
  5        0.005   0.003  -0.494  -0.485
  6       -0.006  -0.004   0.474   0.464
  7        0.006   0.004  -0.466  -0.456
  8       -0.006  -0.003   0.520   0.511
  9       -0.006  -0.003   0.521   0.512
 10        0.006   0.004  -0.464  -0.454
 11       -0.010   0.027   0.718   0.735
 12       -0.010   0.025   0.724   0.739
 13        0.000   0.000   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15        0.000  -0.000   0.000   0.000
 16       -0.000  -0.000   0.000  -0.000
 17       -0.000  -0.000   0.000  -0.000
 18       -0.000  -0.000   0.000  -0.000
 19        0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22       -0.000  -0.000   0.000  -0.000
 23       -0.000   0.000   0.000  -0.000
 24       -0.000  -0.000   0.000  -0.000
 25       -0.000  -0.000   0.000  -0.000
 26       -0.000  -0.000   0.000  -0.000
 27       -0.000   0.000   0.000  -0.000
 28        0.000   0.000   0.000   0.000
 29        0.000   0.000   0.000   0.000
 30        0.000   0.000   0.000   0.000
 31        0.000   0.000   0.000   0.000
 32        0.000   0.000   0.000   0.000
 33        0.000  -0.000   0.000   0.000
 34        0.000   0.000   0.000   0.000
 35        0.000  -0.000   0.000   0.000
 36        0.000  -0.000   0.000   0.000
 37        0.000   0.000   0.000   0.000
 38        0.000  -0.000   0.000   0.000
 39        0.000  -0.000   0.000   0.000
 40        0.000   0.000   0.000   0.000
 41        0.000   0.000   0.000   0.000
 42        0.000  -0.000   0.000   0.000
 43       -0.000  -0.000   0.000  -0.000
 44       -0.000   0.000   0.000  -0.000
 45       -0.000   0.000   0.000  -0.000
 46        0.000   0.000   0.000   0.000
 47        0.000   0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.000   0.000   0.000
 52       -0.000  -0.000   0.000  -0.000
 53       -0.000   0.000   0.000  -0.000
 54       -0.000   0.000   0.000  -0.000
 55        0.000   0.000   0.000   0.000
 56        0.000  -0.000   0.000   0.000
 57        0.000   0.000   0.000   0.000
 58       -0.000  -0.000   0.000  -0.000
 59       -0.000  -0.000   0.000  -0.000
 60       -0.000  -0.000   0.000  -0.000
 61        0.001   0.001   0.000   0.002
 62       -0.000   0.000   0.000  -0.000
 63        0.000   0.000   0.000   0.000
 64        0.000   0.000   0.000   0.000
 65       -0.001  -0.000   0.000  -0.001
 66       -0.000   0.000   0.000   0.000
 67        0.001  -0.000   0.000   0.001
 68       -0.000  -0.001   0.000  -0.001
 69       -0.000  -0.000   0.000  -0.001
 70       -0.001  -0.004   0.000  -0.004
 71        0.000   0.001   0.000   0.001
 72        0.000   0.000   0.000   0.001
 73        0.001   0.004   0.000   0.004
 74        0.001   0.000   0.000   0.001
 75        0.000  -0.000   0.000  -0.000
 76       -0.001  -0.000   0.000  -0.002
 77        0.001   0.000   0.000   0.001
 78        0.000  -0.000   0.000  -0.000
 79       -0.001  -0.000   0.000  -0.001
 80        0.000   0.001   0.000   0.001
 81        0.000   0.000   0.000   0.001
 82        0.001   0.004   0.000   0.005
 83        0.002   0.007   0.000   0.010
 84       -0.000   0.000   0.000   0.000
 85       -0.001  -0.005   0.000  -0.006
 86        0.002   0.008   0.000   0.010
 87       -0.000   0.000   0.000  -0.000
 88       -0.001  -0.004   0.000  -0.005
 89        0.002   0.008   0.000   0.010
 90       -0.000   0.000   0.000   0.000
 91       -0.001  -0.005   0.000  -0.005
 92        0.002   0.007   0.000   0.010
 93       -0.000   0.000   0.000   0.000
 94       -0.001  -0.005   0.000  -0.006
 95        0.001   0.000   0.000   0.002
 96        0.000  -0.000   0.000  -0.000
 97       -0.001  -0.000   0.000  -0.001
 98        0.000   0.001   0.000   0.001
 99        0.000   0.000   0.000   0.001
100        0.001   0.004   0.000   0.005
101        0.000   0.001   0.000   0.001
102        0.000   0.000   0.000   0.001
103        0.001   0.004   0.000   0.005
104        0.001   0.000   0.000   0.001
105        0.000  -0.000   0.000  -0.000
106       -0.001  -0.000   0.000  -0.001
107       -0.001  -0.000   0.000  -0.001
108       -0.000   0.000   0.000   0.000
109        0.001   0.000   0.000   0.001
110       -0.000  -0.001   0.000  -0.001
111       -0.000  -0.000   0.000  -0.001
112       -0.001  -0.004   0.000  -0.004
113        0.001   0.006   0.000   0.007
114       -0.014  -0.049   0.000  -0.063
115        0.012   0.040   0.000   0.052
116       -0.011  -0.039   0.000  -0.050
117        0.015   0.052   0.000   0.066
118        0.015   0.052   0.000   0.067
119       -0.011  -0.038   0.000  -0.050
120        0.017   0.062   0.000   0.078
121        0.016   0.056   0.000   0.072
122        0.015   0.052   0.000   0.067
123        0.017   0.065   0.000   0.082
124        0.015   0.053   0.000   0.067
125       -0.011  -0.039   0.000  -0.050
126       -0.011  -0.039   0.000  -0.050
127        0.014   0.052   0.000   0.066
128       -0.014  -0.049   0.000  -0.063
129        0.012   0.040   0.000   0.052
130       -0.012  -0.049   0.000  -0.060
131       -0.011  -0.049   0.000  -0.060
132        0.013   0.055   0.000   0.067
133        0.012   0.053   0.000   0.066
134        0.012   0.054   0.000   0.066
135        0.013   0.055   0.000   0.068
136       -0.011  -0.033   0.000  -0.045
137       -0.012  -0.040   0.000  -0.052
138        0.002   0.030   0.000   0.033
139       -0.004  -0.077   0.000  -0.081
140        0.003   0.069   0.000   0.072
141        0.004   0.088   0.000   0.092
142       -0.002  -0.063   0.000  -0.065
143       -0.004  -0.086   0.000  -0.090
144       -0.002  -0.020   0.000  -0.022
145        0.004   0.084   0.000   0.088
146       -0.002  -0.027   0.000  -0.029
147        0.004   0.083   0.000   0.086
148       -0.002  -0.066   0.000  -0.069
149       -0.004  -0.086   0.000  -0.090
150        0.003   0.091   0.000   0.094
151        0.003   0.110   0.000   0.113
152        0.003   0.090   0.000   0.093
153        0.004   0.108   0.000   0.112
154        0.003   0.093   0.000   0.096
155        0.003   0.104   0.000   0.108
156        0.003   0.089   0.000   0.092
157        0.004   0.115   0.000   0.119
158       -0.002  -0.020   0.000  -0.021
159        0.004   0.083   0.000   0.087
160       -0.002  -0.065   0.000  -0.068
161       -0.004  -0.086   0.000  -0.090
162       -0.002  -0.066   0.000  -0.068
163       -0.004  -0.086   0.000  -0.090
164       -0.002  -0.023   0.000  -0.025
165        0.004   0.084   0.000   0.088
166        0.002   0.027   0.000   0.029
167       -0.004  -0.078   0.000  -0.082
168        0.003   0.068   0.000   0.070
169        0.004   0.088   0.000   0.092
170        0.011   0.805   0.000   0.816
------------------------------------------------
tot        0.096   1.860   1.677   3.634
 

 total amount of memory used by VASP on root node    76007. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :       8833. kBytes
   fftplans  :       5247. kBytes
   grid      :      17908. kBytes
   one-center:        186. kBytes
   wavefun   :      13833. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      105.491
                            User time (sec):      104.164
                          System time (sec):        1.327
                         Elapsed time (sec):      108.122
  
                   Maximum memory used (kb):      381132.
                   Average memory used (kb):           0.
  
                          Minor page faults:        69251
                          Major page faults:            6
                 Voluntary context switches:        10205
