 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.07.01  11:54:48
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   10 groups


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


 INCAR:
 POTCAR:    PAW_PBE Ni 02Aug2007                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Ni 02Aug2007                  
   VRHFIN =Ni:                                                                  
   LEXCH  = PE                                                                  
   EATOM  =  1077.6739 eV,   79.2068 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ni 02Aug2007                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   58.690; ZVAL   =   10.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.430; RWIGS  =    1.286    wigner-seitz radius (au A)           
   ENMAX  =  269.532; ENMIN  =  202.149 eV                                      
   RCLOC  =    1.201    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  544.565                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.357    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.390    radius for radial grids                                 
   RDEPT  =    1.838    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -8206.4253   2.0000                                         
     2  0  0.50      -976.1748   2.0000                                         
     2  1  1.50      -839.0571   6.0000                                         
     3  0  0.50      -105.9991   2.0000                                         
     3  1  1.50       -66.4603   6.0000                                         
     3  2  2.50        -4.6458   9.0000                                         
     4  0  0.50        -4.4926   1.0000                                         
     4  1  1.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -4.6457903     23  2.300                                             
     2     -6.0063729     23  2.300                                             
     0     -4.4925590     23  2.300                                             
     0      5.0102601     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     16.5183231     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 Ni 02Aug2007                  :
 energy of atom  1       EATOM=-1077.6739
 kinetic energy error for atom=    0.0030 (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: Ni  H  C  N  O                          
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

 CHAIN: initializing optimizer
 
 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0
 
 POSCAR: Ni  H  C  N  O                          
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.000  0.124  0.000- 232 1.88 224 1.88 229 1.88 220 1.88
   2  0.000  0.876  0.000- 221 1.87 233 1.87 225 1.87 228 1.87
   3  0.500  0.500  0.124- 212 1.88 216 1.88 210 1.88 214 1.88
   4  0.500  0.500  0.876- 211 1.88 215 1.88 213 1.88 217 1.88
   5  0.376  0.000  0.500- 230 1.88 226 1.88 223 1.88 219 1.88
   6  0.624  0.000  0.500- 218 1.88 222 1.88 227 1.88 231 1.88
   7  0.376  0.500  0.000- 248 1.88 257 1.88 245 1.88 252 1.88
   8  0.624  0.500  0.000- 244 1.88 253 1.88 256 1.88 249 1.88
   9  0.000  0.000  0.124- 239 1.88 236 1.88 240 1.88 234 1.88
  10  0.000  0.000  0.876- 241 1.88 235 1.88 238 1.88 237 1.88
  11  0.500  0.125  0.500- 254 1.88 250 1.88 242 1.88 246 1.88
  12  0.500  0.869  0.500- 243 1.89 247 1.89 251 1.89 255 1.89 258 1.91
  13  0.772  0.108  0.272- 113 1.09
  14  0.228  0.892  0.728- 114 1.09
  15  0.228  0.892  0.272- 115 1.09
  16  0.772  0.108  0.728- 116 1.09
  17  0.228  0.108  0.728- 117 1.09
  18  0.772  0.892  0.272- 118 1.09
  19  0.228  0.108  0.272- 119 1.09
  20  0.772  0.892  0.728- 120 1.09
  21  0.608  0.272  0.272- 121 1.09
  22  0.392  0.728  0.728- 122 1.09
  23  0.772  0.272  0.108- 123 1.09
  24  0.228  0.728  0.892- 124 1.09
  25  0.392  0.728  0.272- 125 1.09
  26  0.608  0.272  0.728- 126 1.09
  27  0.228  0.272  0.108- 127 1.09
  28  0.772  0.728  0.892- 128 1.09
  29  0.392  0.272  0.728- 129 1.09
  30  0.608  0.728  0.272- 130 1.09
  31  0.228  0.728  0.108- 131 1.09
  32  0.772  0.272  0.892- 132 1.09
  33  0.392  0.272  0.272- 133 1.09
  34  0.608  0.728  0.728- 134 1.09
  35  0.228  0.272  0.892- 135 1.09
  36  0.772  0.728  0.108- 136 1.09
  37  0.555  0.369  0.219- 161 1.08
  38  0.445  0.631  0.781- 162 1.08
  39  0.445  0.631  0.220- 163 1.08
  40  0.555  0.369  0.781- 164 1.08
  41  0.445  0.369  0.219- 165 1.08
  42  0.555  0.631  0.781- 166 1.08
  43  0.555  0.631  0.219- 167 1.08
  44  0.445  0.369  0.781- 168 1.08
  45  0.719  0.055  0.369- 169 1.08
  46  0.281  0.946  0.632- 170 1.08
  47  0.869  0.219  0.055- 171 1.08
  48  0.131  0.781  0.945- 172 1.08
  49  0.719  0.055  0.631- 173 1.08
  50  0.281  0.946  0.368- 174 1.08
  51  0.131  0.219  0.945- 175 1.08
  52  0.869  0.781  0.055- 176 1.08
  53  0.281  0.055  0.369- 177 1.08
  54  0.719  0.946  0.632- 178 1.08
  55  0.131  0.781  0.055- 179 1.08
  56  0.869  0.219  0.945- 180 1.08
  57  0.281  0.055  0.631- 181 1.08
  58  0.719  0.946  0.368- 182 1.08
  59  0.131  0.219  0.055- 183 1.08
  60  0.869  0.781  0.945- 184 1.08
  61  0.869  0.055  0.219- 185 1.08
  62  0.131  0.945  0.781- 186 1.08
  63  0.131  0.945  0.219- 187 1.08
  64  0.869  0.055  0.781- 188 1.08
  65  0.131  0.055  0.781- 189 1.08
  66  0.869  0.945  0.219- 190 1.08
  67  0.131  0.055  0.219- 191 1.08
  68  0.869  0.945  0.781- 192 1.08
  69  0.555  0.219  0.369- 193 1.08
  70  0.444  0.779  0.629- 194 1.08
  71  0.719  0.369  0.055- 195 1.08
  72  0.281  0.631  0.945- 196 1.08
  73  0.555  0.219  0.631- 197 1.08
  74  0.444  0.779  0.371- 198 1.08
  75  0.281  0.369  0.055- 199 1.08
  76  0.719  0.631  0.945- 200 1.08
  77  0.445  0.219  0.631- 201 1.08
  78  0.556  0.779  0.372- 202 1.08
  79  0.281  0.631  0.055- 203 1.08
  80  0.719  0.369  0.945- 204 1.08
  81  0.445  0.219  0.369- 205 1.08
  82  0.556  0.779  0.628- 206 1.08
  83  0.719  0.631  0.055- 207 1.08
  84  0.281  0.369  0.945- 208 1.08
  85  0.423  0.698  0.498- 209 1.10
  86  0.381  0.626  0.448- 209 1.10
  87  0.326  0.688  0.498- 209 1.10
  88  0.381  0.624  0.545- 209 1.10
  89  0.687  0.280  0.187- 123 1.40 121 1.40 137 1.46
  90  0.313  0.720  0.813- 122 1.40 124 1.40 138 1.46
  91  0.313  0.720  0.187- 125 1.40 131 1.40 139 1.46
  92  0.687  0.280  0.813- 132 1.40 126 1.40 140 1.46
  93  0.313  0.280  0.187- 127 1.40 133 1.40 141 1.46
  94  0.687  0.720  0.813- 134 1.40 128 1.40 142 1.46
  95  0.313  0.280  0.813- 135 1.40 129 1.40 144 1.46
  96  0.687  0.720  0.187- 130 1.40 136 1.40 143 1.46
  97  0.687  0.187  0.280- 121 1.40 113 1.40 145 1.46
  98  0.313  0.813  0.720- 114 1.40 122 1.40 146 1.46
  99  0.780  0.187  0.187- 123 1.40 113 1.40 147 1.46
 100  0.220  0.813  0.813- 114 1.40 124 1.40 148 1.46
 101  0.313  0.813  0.280- 115 1.40 125 1.40 150 1.46
 102  0.687  0.187  0.720- 126 1.40 116 1.40 149 1.46
 103  0.220  0.187  0.813- 135 1.40 117 1.40 151 1.46
 104  0.780  0.813  0.187- 118 1.40 136 1.40 152 1.46
 105  0.313  0.187  0.280- 133 1.40 119 1.40 153 1.46
 106  0.687  0.814  0.720- 120 1.40 134 1.40 154 1.46
 107  0.220  0.813  0.187- 115 1.40 131 1.40 155 1.46
 108  0.780  0.187  0.813- 132 1.40 116 1.40 156 1.46
 109  0.313  0.187  0.720- 129 1.40 117 1.40 157 1.46
 110  0.687  0.814  0.280- 118 1.40 130 1.40 158 1.46
 111  0.220  0.187  0.187- 127 1.40 119 1.40 159 1.46
 112  0.780  0.813  0.813- 120 1.40 128 1.40 160 1.46
 113  0.749  0.157  0.249-  13 1.09  97 1.40  99 1.40
 114  0.251  0.844  0.752-  14 1.09  98 1.40 100 1.40
 115  0.251  0.844  0.248-  15 1.09 101 1.40 107 1.40
 116  0.749  0.157  0.751-  16 1.09 102 1.40 108 1.40
 117  0.251  0.157  0.751-  17 1.09 109 1.40 103 1.40
 118  0.749  0.844  0.248-  18 1.09 110 1.40 104 1.40
 119  0.251  0.157  0.249-  19 1.09 105 1.40 111 1.40
 120  0.749  0.844  0.752-  20 1.09 106 1.40 112 1.40
 121  0.657  0.249  0.249-  21 1.09  97 1.40  89 1.40
 122  0.343  0.752  0.751-  22 1.09  98 1.40  90 1.40
 123  0.749  0.249  0.157-  23 1.09  99 1.40  89 1.40
 124  0.251  0.751  0.843-  24 1.09 100 1.40  90 1.40
 125  0.343  0.752  0.249-  25 1.09 101 1.40  91 1.40
 126  0.657  0.249  0.751-  26 1.09 102 1.40  92 1.40
 127  0.251  0.249  0.157-  27 1.09 111 1.40  93 1.40
 128  0.749  0.751  0.843-  28 1.09 112 1.40  94 1.40
 129  0.343  0.249  0.751-  29 1.09 109 1.40  95 1.40
 130  0.657  0.752  0.249-  30 1.09  96 1.40 110 1.40
 131  0.251  0.751  0.157-  31 1.09 107 1.40  91 1.40
 132  0.749  0.249  0.843-  32 1.09 108 1.40  92 1.40
 133  0.343  0.249  0.249-  33 1.09 105 1.40  93 1.40
 134  0.657  0.752  0.751-  34 1.09  94 1.40 106 1.40
 135  0.251  0.249  0.843-  35 1.09 103 1.40  95 1.40
 136  0.749  0.751  0.157-  36 1.09 104 1.40  96 1.40
 137  0.652  0.342  0.152- 195 1.40 161 1.40  89 1.46
 138  0.348  0.658  0.848- 196 1.40 162 1.40  90 1.46
 139  0.348  0.658  0.152- 203 1.40 163 1.40  91 1.46
 140  0.652  0.342  0.848- 204 1.40 164 1.40  92 1.46
 141  0.348  0.342  0.152- 199 1.40 165 1.40  93 1.46
 142  0.652  0.658  0.848- 200 1.40 166 1.40  94 1.46
 143  0.652  0.658  0.152- 207 1.40 167 1.40  96 1.46
 144  0.348  0.342  0.848- 208 1.40 168 1.40  95 1.46
 145  0.652  0.152  0.342- 169 1.40 193 1.40  97 1.46
 146  0.347  0.848  0.658- 194 1.40 170 1.41  98 1.46
 147  0.842  0.152  0.152- 171 1.40 185 1.40  99 1.46
 148  0.158  0.848  0.848- 172 1.40 186 1.40 100 1.46
 149  0.652  0.152  0.658- 173 1.40 197 1.40 102 1.46
 150  0.347  0.848  0.342- 198 1.40 174 1.41 101 1.46
 151  0.158  0.152  0.848- 175 1.40 189 1.40 103 1.46
 152  0.842  0.848  0.152- 176 1.40 190 1.40 104 1.46
 153  0.348  0.152  0.342- 177 1.40 205 1.40 105 1.46
 154  0.653  0.848  0.658- 206 1.40 178 1.41 106 1.46
 155  0.158  0.848  0.152- 179 1.40 187 1.40 107 1.46
 156  0.842  0.152  0.848- 180 1.40 188 1.40 108 1.46
 157  0.348  0.152  0.658- 181 1.40 201 1.40 109 1.46
 158  0.653  0.848  0.342- 202 1.40 182 1.41 110 1.46
 159  0.158  0.152  0.152- 183 1.40 191 1.40 111 1.46
 160  0.842  0.848  0.848- 184 1.40 192 1.40 112 1.46
 161  0.589  0.378  0.173-  37 1.08 210 1.35 137 1.40
 162  0.411  0.622  0.827-  38 1.08 211 1.35 138 1.40
 163  0.411  0.622  0.173-  39 1.08 212 1.35 139 1.40
 164  0.589  0.378  0.827-  40 1.08 213 1.35 140 1.40
 165  0.411  0.378  0.173-  41 1.08 214 1.35 141 1.40
 166  0.589  0.622  0.827-  42 1.08 215 1.35 142 1.40
 167  0.589  0.622  0.173-  43 1.08 216 1.35 143 1.40
 168  0.411  0.378  0.827-  44 1.08 217 1.35 144 1.40
 169  0.673  0.089  0.378-  45 1.08 218 1.35 145 1.40
 170  0.327  0.912  0.622-  46 1.08 219 1.35 146 1.41
 171  0.878  0.173  0.089-  47 1.08 220 1.35 147 1.40
 172  0.122  0.827  0.911-  48 1.08 221 1.35 148 1.40
 173  0.673  0.089  0.622-  49 1.08 222 1.35 149 1.40
 174  0.327  0.912  0.378-  50 1.08 223 1.35 150 1.41
 175  0.122  0.173  0.911-  51 1.08 224 1.35 151 1.40
 176  0.878  0.827  0.089-  52 1.08 225 1.35 152 1.40
 177  0.327  0.089  0.378-  53 1.08 226 1.35 153 1.40
 178  0.673  0.912  0.622-  54 1.08 227 1.35 154 1.41
 179  0.122  0.827  0.089-  55 1.08 228 1.35 155 1.40
 180  0.878  0.173  0.911-  56 1.08 229 1.35 156 1.40
 181  0.327  0.089  0.622-  57 1.08 230 1.35 157 1.40
 182  0.673  0.912  0.378-  58 1.08 231 1.35 158 1.41
 183  0.122  0.173  0.089-  59 1.08 232 1.35 159 1.40
 184  0.878  0.827  0.911-  60 1.08 233 1.35 160 1.40
 185  0.878  0.089  0.173-  61 1.08 234 1.35 147 1.40
 186  0.122  0.911  0.827-  62 1.08 235 1.35 148 1.40
 187  0.122  0.911  0.173-  63 1.08 236 1.35 155 1.40
 188  0.878  0.089  0.827-  64 1.08 237 1.35 156 1.40
 189  0.122  0.089  0.827-  65 1.08 238 1.35 151 1.40
 190  0.878  0.911  0.173-  66 1.08 239 1.35 152 1.40
 191  0.122  0.089  0.173-  67 1.08 240 1.35 159 1.40
 192  0.878  0.911  0.827-  68 1.08 241 1.35 160 1.40
 193  0.589  0.173  0.378-  69 1.08 242 1.35 145 1.40
 194  0.410  0.826  0.622-  70 1.08 243 1.34 146 1.40
 195  0.673  0.378  0.089-  71 1.08 244 1.35 137 1.40
 196  0.327  0.622  0.911-  72 1.08 245 1.35 138 1.40
 197  0.589  0.173  0.622-  73 1.08 246 1.35 149 1.40
 198  0.410  0.826  0.378-  74 1.08 247 1.34 150 1.40
 199  0.327  0.378  0.089-  75 1.08 248 1.35 141 1.40
 200  0.673  0.622  0.911-  76 1.08 249 1.35 142 1.40
 201  0.411  0.173  0.622-  77 1.08 250 1.35 157 1.40
 202  0.590  0.826  0.378-  78 1.08 251 1.34 158 1.40
 203  0.327  0.622  0.089-  79 1.08 252 1.35 139 1.40
 204  0.673  0.378  0.911-  80 1.08 253 1.35 140 1.40
 205  0.411  0.173  0.378-  81 1.08 254 1.35 153 1.40
 206  0.590  0.826  0.622-  82 1.08 255 1.34 154 1.40
 207  0.673  0.622  0.089-  83 1.08 256 1.35 143 1.40
 208  0.327  0.378  0.911-  84 1.08 257 1.35 144 1.40
 209  0.377  0.659  0.497-  87 1.10  88 1.10  86 1.10  85 1.10
 210  0.573  0.430  0.125- 161 1.35 244 1.36   3 1.88
 211  0.427  0.570  0.875- 162 1.35 245 1.36   4 1.88
 212  0.427  0.570  0.125- 163 1.35 252 1.36   3 1.88
 213  0.573  0.430  0.875- 164 1.35 253 1.36   4 1.88
 214  0.427  0.430  0.125- 165 1.35 248 1.36   3 1.88
 215  0.573  0.570  0.875- 166 1.35 249 1.36   4 1.88
 216  0.573  0.570  0.125- 167 1.35 256 1.36   3 1.88
 217  0.427  0.430  0.875- 168 1.35 257 1.36   4 1.88
 218  0.625  0.073  0.430- 169 1.35 242 1.36   6 1.88
 219  0.375  0.927  0.570- 170 1.35 243 1.35   5 1.88
 220  0.930  0.125  0.073- 171 1.35 234 1.36   1 1.88
 221  0.070  0.875  0.927- 172 1.35 235 1.36   2 1.87
 222  0.625  0.073  0.570- 173 1.35 246 1.36   6 1.88
 223  0.375  0.927  0.430- 174 1.35 247 1.35   5 1.88
 224  0.070  0.125  0.927- 175 1.35 238 1.36   1 1.88
 225  0.930  0.875  0.073- 176 1.35 239 1.36   2 1.87
 226  0.375  0.073  0.430- 177 1.35 254 1.36   5 1.88
 227  0.625  0.927  0.570- 178 1.35 255 1.35   6 1.88
 228  0.070  0.875  0.073- 179 1.35 236 1.36   2 1.87
 229  0.930  0.125  0.927- 180 1.35 237 1.36   1 1.88
 230  0.375  0.073  0.570- 181 1.35 250 1.36   5 1.88
 231  0.625  0.927  0.430- 182 1.35 251 1.35   6 1.88
 232  0.070  0.125  0.073- 183 1.35 240 1.36   1 1.88
 233  0.930  0.875  0.927- 184 1.35 241 1.36   2 1.87
 234  0.930  0.073  0.125- 185 1.35 220 1.36   9 1.88
 235  0.070  0.927  0.875- 186 1.35 221 1.36  10 1.88
 236  0.070  0.927  0.125- 187 1.35 228 1.36   9 1.88
 237  0.930  0.073  0.875- 188 1.35 229 1.36  10 1.88
 238  0.070  0.073  0.875- 189 1.35 224 1.36  10 1.88
 239  0.930  0.927  0.125- 190 1.35 225 1.36   9 1.88
 240  0.070  0.073  0.125- 191 1.35 232 1.36   9 1.88
 241  0.930  0.927  0.875- 192 1.35 233 1.36  10 1.88
 242  0.573  0.125  0.430- 193 1.35 218 1.36  11 1.88
 243  0.426  0.875  0.570- 194 1.34 219 1.35  12 1.89
 244  0.625  0.430  0.073- 195 1.35 210 1.36   8 1.88
 245  0.375  0.570  0.927- 196 1.35 211 1.36   7 1.88
 246  0.573  0.125  0.570- 197 1.35 222 1.36  11 1.88
 247  0.426  0.875  0.430- 198 1.34 223 1.35  12 1.89
 248  0.375  0.430  0.073- 199 1.35 214 1.36   7 1.88
 249  0.625  0.570  0.927- 200 1.35 215 1.36   8 1.88
 250  0.427  0.125  0.570- 201 1.35 230 1.36  11 1.88
 251  0.574  0.875  0.430- 202 1.34 231 1.35  12 1.89
 252  0.375  0.570  0.073- 203 1.35 212 1.36   7 1.88
 253  0.625  0.430  0.927- 204 1.35 213 1.36   8 1.88
 254  0.427  0.125  0.430- 205 1.35 226 1.36  11 1.88
 255  0.574  0.875  0.570- 206 1.34 227 1.35  12 1.89
 256  0.625  0.570  0.073- 207 1.35 216 1.36   8 1.88
 257  0.375  0.430  0.927- 208 1.35 217 1.36   7 1.88
 258  0.504  0.766  0.500-  12 1.91
 

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=    600
   number of dos      NEDOS =    301   number of ions     NIONS =    258
   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=  14137
   dimension x,y,z NGX =   140 NGY =  140 NGZ =  140
   dimension x,y,z NGXF=   280 NGYF=  280 NGZF=  280
   support grid    NGXF=   280 NGYF=  280 NGZF=  280
   ions per type =              12  76 121  48   1
 NGX,Y,Z   is equivalent  to a cutoff of  12.55, 12.55, 12.55 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.10, 25.10, 25.10 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   138 NGY =  138 NGZ =  138
 SYSTEM =  unknown system                          
 POSCAR =  Ni  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.  34.49 34.49 34.49*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    150;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
   ROPT   =    0.00000
 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=  -0.786E-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 =  58.69  1.00 12.01 14.00 16.00
  Ionic Valenz
   ZVAL   =  10.00  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 =     926.0000    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 =  0.42E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      24.73       166.91
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.860292  1.625716 10.069696  0.740102
  Thomas-Fermi vector in A             =   1.977774
 
 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          137
 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 :     6381.14
      direct lattice vectors                 reciprocal lattice vectors
    18.548100000  0.000000000  0.000000000     0.053913878  0.000000000  0.000000000
     0.000000000 18.548100000  0.000000000     0.000000000  0.053913878  0.000000000
     0.000000000  0.000000000 18.548100000     0.000000000  0.000000000  0.053913878

  length of vectors
    18.548100000 18.548100000 18.548100000     0.053913878  0.053913878  0.053913878


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     6381.14
      direct lattice vectors                 reciprocal lattice vectors
    18.548100000  0.000000000  0.000000000     0.053913878  0.000000000  0.000000000
     0.000000000 18.548100000  0.000000000     0.000000000  0.053913878  0.000000000
     0.000000000  0.000000000 18.548100000     0.000000000  0.000000000  0.053913878

  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) 
   0.00000270  0.12438201  0.00000000
   0.00000323  0.87570910  0.00000000
   0.50000216  0.50005499  0.12441598
   0.50000216  0.50005499  0.87558510
   0.37574900  0.00011430  0.50000054
   0.62424777  0.00016659  0.50000054
   0.37565357  0.50006955  0.00000054
   0.62435290  0.50006739  0.00000054
   0.00000270  0.00002750  0.12434805
   0.00000323  0.00002750  0.87565249
   0.49999946  0.12457341  0.50000000
   0.50004205  0.86934403  0.50000000
   0.77178849  0.10793235  0.27179172
   0.22803791  0.89224449  0.72848917
   0.22803899  0.89224449  0.27151083
   0.77179064  0.10793397  0.72820774
   0.22821475  0.10793289  0.72820882
   0.77196748  0.89225365  0.27150705
   0.22821421  0.10793397  0.27179280
   0.77196802  0.89225365  0.72849241
   0.60792911  0.27186612  0.27178309
   0.39194365  0.72842070  0.72802282
   0.77179765  0.27179981  0.10790216
   0.22817593  0.72813010  0.89211294
   0.39193988  0.72841585  0.27198689
   0.60792804  0.27186450  0.72821906
   0.22820612  0.27180035  0.10790216
   0.77183593  0.72813334  0.89211240
   0.39207358  0.27186720  0.72821583
   0.60802292  0.72846653  0.27192111
   0.22817809  0.72813010  0.10788814
   0.77179981  0.27180089  0.89209784
   0.39207358  0.27186774  0.27178471
   0.60802346  0.72846599  0.72807889
   0.22820558  0.27180035  0.89209784
   0.77183647  0.72813226  0.10788814
   0.55467137  0.36906098  0.21934646
   0.44525477  0.63099347  0.78050043
   0.44525477  0.63099347  0.21950119
   0.55467191  0.36905990  0.78065462
   0.44533079  0.36906152  0.21934807
   0.55474469  0.63099455  0.78051121
   0.55474469  0.63099455  0.21948879
   0.44533187  0.36905990  0.78065354
   0.71935508  0.05481855  0.36901947
   0.28115494  0.94623762  0.63165877
   0.86896987  0.21933729  0.05463686
   0.13090343  0.78068374  0.94545425
   0.71935508  0.05481909  0.63098107
   0.28114632  0.94623439  0.36834716
   0.13103391  0.21933783  0.94536314
   0.86910303  0.78068481  0.05454575
   0.28064384  0.05481801  0.36901893
   0.71888441  0.94627752  0.63167386
   0.13090290  0.78068374  0.05454683
   0.86897364  0.21933891  0.94536206
   0.28064384  0.05481855  0.63098053
   0.71888280  0.94627806  0.36832721
   0.13103391  0.21933783  0.05463740
   0.86910250  0.78068535  0.94545425
   0.86899143  0.05464225  0.21932219
   0.13097568  0.94529952  0.78070045
   0.13097568  0.94530006  0.21930009
   0.86899143  0.05464279  0.78067834
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   0.86902971  0.94530060  0.21929901
   0.13101288  0.05464279  0.21932219
   0.86902971  0.94530114  0.78070099
   0.55466059  0.21946453  0.36894776
   0.44387727  0.77908411  0.62853446
   0.71933837  0.36903618  0.05463147
   0.28069829  0.63105925  0.94534319
   0.55466059  0.21946507  0.63105332
   0.44388805  0.77910891  0.37142403
   0.28066594  0.36903618  0.05463093
   0.71930656  0.63105817  0.94534750
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   0.42255002  0.69765205  0.49830549
   0.38107030  0.62626145  0.44819793
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   0.68666063  0.28000388  0.81336849
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   0.21992980  0.81332859  0.81347038
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   0.22004087  0.18667734  0.81334638
   0.78006912  0.81333829  0.18652746
   0.31332320  0.18673287  0.27994619
   0.68685957  0.81350489  0.72019452
   0.21992926  0.81332751  0.18653124
   0.77996452  0.18667896  0.81334584
   0.31332320  0.18673287  0.72005435
   0.68685795  0.81350597  0.27980440
   0.22004087  0.18667788  0.18665416
   0.78006858  0.81333883  0.81347308
   0.74853112  0.15661982  0.24853219
   0.25132224  0.84352683  0.75165758
   0.25132170  0.84352575  0.24834350
   0.74853219  0.15662089  0.75146781
   0.25147374  0.15661982  0.75146834
   0.74867183  0.84354516  0.24833271
   0.25147320  0.15662035  0.24853219
   0.74867237  0.84354462  0.75166675
   0.65659609  0.24858287  0.24851440
   0.34329877  0.75157186  0.75145109
   0.74852788  0.24854459  0.15658369
   0.25140742  0.75144786  0.84344057
   0.34329662  0.75156809  0.24855484
   0.65659609  0.24858287  0.75148721
   0.25147535  0.24854513  0.15658423
   0.74859473  0.75145810  0.84344812
   0.34340768  0.24858233  0.75148560
   0.65667804  0.75161553  0.24851494
   0.25140796  0.75144732  0.15656159
   0.74852896  0.24854567  0.84341685
   0.34340768  0.24858287  0.24851548
   0.65667912  0.75161445  0.75148452
   0.25147535  0.24854513  0.84341631
   0.74859527  0.75145756  0.15655242
   0.65236331  0.34225177  0.15233905
   0.34762267  0.65781023  0.84757954
   0.34762213  0.65780916  0.15242262
   0.65236385  0.34225231  0.84766202
   0.34763992  0.34225231  0.15233959
   0.65237302  0.65782317  0.84759248
   0.65237302  0.65782317  0.15240806
   0.34763938  0.34225285  0.84766095
   0.65236493  0.15247060  0.34222265
   0.34736658  0.84778064  0.65792076
   0.84221025  0.15236978  0.15235738
   0.15769001  0.84761296  0.84774020
   0.65236493  0.15247168  0.65777789
   0.34736927  0.84778872  0.34207223
   0.15779406  0.15237032  0.84764315
   0.84231431  0.84761620  0.15225980
   0.34763776  0.15246737  0.34222481
   0.65262156  0.84785126  0.65794124
   0.15769001  0.84761242  0.15226088
   0.84221187  0.15237140  0.84764208
   0.34763776  0.15246683  0.65777519
   0.65261887  0.84785234  0.34205714
   0.15779406  0.15237032  0.15235738
   0.84231431  0.84761674  0.84774020
   0.58888188  0.37803980  0.17296003
   0.41110141  0.62202328  0.82693645
   0.41110087  0.62202274  0.17306624
   0.58888242  0.37803980  0.82704104
   0.41112135  0.37804034  0.17296057
   0.58889590  0.62203298  0.82694939
   0.58889536  0.62203352  0.17305115
   0.41112135  0.37803980  0.82703997
   0.67297998  0.08902529  0.37803333
   0.32721357  0.91164917  0.62242332
   0.87799182  0.17297836  0.08887218
   0.12190898  0.82704374  0.91121678
   0.67297998  0.08902583  0.62196775
   0.32720764  0.91164917  0.37758045
   0.12201250  0.17297890  0.91112782
   0.87809587  0.82704482  0.08878376
   0.32702325  0.08901882  0.37803333
   0.67279721  0.91173436  0.62248209
   0.12190844  0.82704320  0.08878484
   0.87799397  0.17297944  0.91112729
   0.32702325  0.08901882  0.62196667
   0.67279398  0.91173597  0.37751630
   0.12201250  0.17297890  0.08887218
   0.87809587  0.82704536  0.91121570
   0.87800044  0.08888835  0.17296704
   0.12195373  0.91110356  0.82708687
   0.12195319  0.91110302  0.17291421
   0.87800098  0.08888889  0.82703350
   0.12200333  0.08888889  0.82703296
   0.87805274  0.91110518  0.17291259
   0.12200387  0.08888943  0.17296758
   0.87805274  0.91110518  0.82708741
   0.58887218  0.17309374  0.37798157
   0.41034014  0.82631051  0.62188364
   0.67297028  0.37804465  0.08885924
   0.32704913  0.62205024  0.91109170
   0.58887218  0.17309428  0.62201951
   0.41035524  0.82633369  0.37809156
   0.32703350  0.37804519  0.08885924
   0.67295464  0.62205239  0.91109709
   0.41112836  0.17308781  0.62201250
   0.58963506  0.82641672  0.37811474
   0.32704859  0.62204970  0.08890992
   0.67297028  0.37804465  0.91114184
   0.41112890  0.17308727  0.37798696
   0.58963290  0.82642050  0.62188796
   0.67295464  0.62205239  0.08890345
   0.32703242  0.37804681  0.91114022
   0.37742410  0.65904001  0.49728436
   0.57321343  0.43024245  0.12495673
   0.42679628  0.56985406  0.87497749
   0.42679574  0.56985298  0.12502467
   0.57321343  0.43024245  0.87504381
   0.42679035  0.43024245  0.12495781
   0.57320696  0.56985675  0.87498396
   0.57320696  0.56985675  0.12501658
   0.42679035  0.43024245  0.87504273
   0.62492492  0.07338056  0.43022035
   0.37519800  0.92704428  0.57002173
   0.93019339  0.12496698  0.07320265
   0.06975647  0.87510688  0.92685935
   0.62492546  0.07338164  0.56978019
   0.37519315  0.92704590  0.42997935
   0.06981146  0.12496698  0.92679735
   0.93024946  0.87510688  0.07314118
   0.37507669  0.07336169  0.43022196
   0.62479553  0.92719578  0.57011284
   0.06975647  0.87510688  0.07314172
   0.93019393  0.12496698  0.92679735
   0.37507669  0.07336169  0.56977804
   0.62479499  0.92719362  0.42988878
   0.06981146  0.12496644  0.07320265
   0.93025000  0.87510688  0.92685882
   0.93019824  0.07322206  0.12495188
   0.06977750  0.92682916  0.87510203
   0.06977750  0.92682862  0.12489905
   0.93019824  0.07322152  0.87504866
   0.06980661  0.07322206  0.87504866
   0.93022951  0.92682916  0.12489797
   0.06980661  0.07322206  0.12495134
   0.93023005  0.92682916  0.87510203
   0.57318108  0.12511255  0.43020471
   0.42607437  0.87463029  0.57021636
   0.62495889  0.43024892  0.07320211
   0.37507831  0.56986753  0.92676878
   0.57318108  0.12511308  0.56979583
   0.42608569  0.87464538  0.42976693
   0.37504488  0.43024946  0.07320265
   0.62492924  0.56986592  0.92677094
   0.42681730  0.12510284  0.56979098
   0.57390676  0.87486265  0.42967797
   0.37507831  0.56986753  0.07323284
   0.62495889  0.43024892  0.92679897
   0.42681730  0.12510230  0.43020902
   0.57390245  0.87487182  0.57032904
   0.62492870  0.56986592  0.07322906
   0.37504434  0.43025054  0.92679735
   0.50367046  0.76631461  0.50006416
 
 position of ions in cartesian coordinates  (Angst):
   0.00005000  2.30705000  0.00000000
   0.00006000 16.24274000  0.00000000
   9.27409000  9.27507000  2.30768000
   9.27409000  9.27507000 16.24044000
   6.96943000  0.00212000  9.27406000
  11.57861000  0.00309000  9.27406000
   6.96766000  9.27534000  0.00001000
  11.58056000  9.27530000  0.00001000
   0.00005000  0.00051000  2.30642000
   0.00006000  0.00051000 16.24169000
   9.27404000  2.31060000  9.27405000
   9.27483000 16.12468000  9.27405000
  14.31521000  2.00194000  5.04122000
   4.22967000 16.54944000 13.51209000
   4.22969000 16.54944000  5.03601000
  14.31525000  2.00197000 13.50687000
   4.23295000  2.00195000 13.50689000
  14.31853000 16.54961000  5.03594000
   4.23294000  2.00197000  5.04124000
  14.31854000 16.54961000 13.51215000
  11.27593000  5.04260000  5.04106000
   7.26981000 13.51082000 13.50344000
  14.31538000  5.04137000  2.00138000
   4.23223000 13.50543000 16.54700000
   7.26974000 13.51073000  5.04484000
  11.27591000  5.04257000 13.50708000
   4.23279000  5.04138000  2.00138000
  14.31609000 13.50549000 16.54699000
   7.27222000  5.04262000 13.50702000
  11.27767000 13.51167000  5.04362000
   4.23227000 13.50543000  2.00112000
  14.31542000  5.04139000 16.54672000
   7.27222000  5.04263000  5.04109000
  11.27768000 13.51166000 13.50448000
   4.23278000  5.04138000 16.54672000
  14.31610000 13.50547000  2.00112000
  10.28810000  6.84538000  4.06846000
   8.25863000 11.70373000 14.47680000
   8.25863000 11.70373000  4.07133000
  10.28811000  6.84536000 14.47966000
   8.26004000  6.84539000  4.06849000
  10.28946000 11.70375000 14.47700000
  10.28946000 11.70375000  4.07110000
   8.26006000  6.84536000 14.47964000
  13.34267000  1.01678000  6.84461000
   5.21489000 17.55091000 11.71607000
  16.11774000  4.06829000  1.01341000
   2.42801000 14.48020000 17.53638000
  13.34267000  1.01679000 11.70350000
   5.21473000 17.55085000  6.83214000
   2.43043000  4.06830000 17.53469000
  16.12021000 14.48022000  1.01172000
   5.20541000  1.01677000  6.84460000
  13.33394000 17.55165000 11.71635000
   2.42800000 14.48020000  1.01174000
  16.11781000  4.06832000 17.53467000
   5.20541000  1.01678000 11.70349000
  13.33391000 17.55166000  6.83177000
   2.43043000  4.06830000  1.01342000
  16.12020000 14.48023000 17.53638000
  16.11814000  1.01351000  4.06801000
   2.42935000 17.53351000 14.48051000
   2.42935000 17.53352000  4.06760000
  16.11814000  1.01352000 14.48010000
   2.43003000  1.01352000 14.48009000
  16.11885000 17.53353000  4.06758000
   2.43004000  1.01352000  4.06801000
  16.11885000 17.53354000 14.48052000
  10.28790000  4.07065000  6.84328000
   8.23308000 14.45053000 11.65812000
  13.34236000  6.84492000  1.01331000
   5.20642000 11.70495000 17.53432000
  10.28790000  4.07066000 11.70484000
   8.23328000 14.45099000  6.88921000
   5.20582000  6.84492000  1.01330000
  13.34177000 11.70493000 17.53440000
   8.26019000  4.07058000 11.70474000
  10.31487000 14.45181000  6.89279000
   5.20643000 11.70496000  1.01379000
  13.34236000  6.84493000 17.53481000
   8.26020000  4.07057000  6.84334000
  10.31466000 14.45201000 11.65548000
  13.34178000 11.70493000  1.01372000
   5.20579000  6.84497000 17.53478000
   7.83750000 12.94012000  9.24262000
   7.06813000 11.61596000  8.31322000
   6.04913000 12.76786000  9.23494000
   7.06536000 11.57313000 10.10419000
  12.73624000  5.19353000  3.46168000
   5.81082000 13.35576000 15.08529000
   5.81080000 13.35572000  3.46289000
  12.73625000  5.19354000 15.08644000
   5.81192000  5.19353000  3.46169000
  12.73712000 13.35616000 15.08563000
   5.81192000  5.19353000 15.08642000
  12.73712000 13.35616000  3.46247000
  12.73664000  3.46356000  5.19245000
   5.80779000 15.08827000 13.35799000
  14.46683000  3.46251000  3.46208000
   4.07928000 15.08570000 15.08833000
   5.80779000 15.08827000  5.19012000
  12.73665000  3.46357000 13.35566000
   4.08134000  3.46251000 15.08603000
  14.46880000 15.08588000  3.45973000
   5.81155000  3.46354000  5.19247000
  12.73994000 15.08897000 13.35824000
   4.07927000 15.08568000  3.45980000
  14.46686000  3.46254000 15.08602000
   5.81155000  3.46354000 13.35564000
  12.73991000 15.08899000  5.18984000
   4.08134000  3.46252000  3.46208000
  14.46879000 15.08589000 15.08838000
  13.88383000  2.90500000  4.60980000
   4.66155000 15.64582000 13.94182000
   4.66154000 15.64580000  4.60630000
  13.88385000  2.90502000 13.93830000
   4.66436000  2.90500000 13.93831000
  13.88644000 15.64616000  4.60610000
   4.66435000  2.90501000  4.60980000
  13.88645000 15.64615000 13.94199000
  12.17861000  4.61074000  4.60947000
   6.36754000 13.94023000 13.93799000
  13.88377000  4.61003000  2.90433000
   4.66313000 13.93793000 15.64422000
   6.36750000 13.94016000  4.61022000
  12.17861000  4.61074000 13.93866000
   4.66439000  4.61004000  2.90434000
  13.88501000 13.93812000 15.64436000
   6.36956000  4.61073000 13.93863000
  12.18013000 13.94104000  4.60948000
   4.66314000 13.93792000  2.90392000
  13.88379000  4.61005000 15.64378000
   6.36956000  4.61074000  4.60949000
  12.18015000 13.94102000 13.93861000
   4.66439000  4.61004000 15.64377000
  13.88502000 13.93811000  2.90375000
  12.10010000  6.34812000  2.82560000
   6.44774000 12.20113000 15.72099000
   6.44773000 12.20111000  2.82715000
  12.10011000  6.34813000 15.72252000
   6.44806000  6.34813000  2.82561000
  12.10028000 12.20137000 15.72123000
  12.10028000 12.20137000  2.82688000
   6.44805000  6.34814000 15.72250000
  12.10013000  2.82804000  6.34758000
   6.44299000 15.72472000 12.20318000
  15.62140000  2.82617000  2.82594000
   2.92485000 15.72161000 15.72397000
  12.10013000  2.82806000 12.20053000
   6.44304000 15.72487000  6.34479000
   2.92678000  2.82618000 15.72217000
  15.62333000 15.72167000  2.82413000
   6.44802000  2.82798000  6.34762000
  12.10489000 15.72603000 12.20356000
   2.92485000 15.72160000  2.82415000
  15.62143000  2.82620000 15.72215000
   6.44802000  2.82797000 12.20048000
  12.10484000 15.72605000  6.34451000
   2.92678000  2.82618000  2.82594000
  15.62333000 15.72168000 15.72397000
  10.92264000  7.01192000  3.20808000
   7.62515000 11.53735000 15.33810000
   7.62514000 11.53734000  3.21005000
  10.92265000  7.01192000 15.34004000
   7.62552000  7.01193000  3.20809000
  10.92290000 11.53753000 15.33834000
  10.92289000 11.53754000  3.20977000
   7.62552000  7.01192000 15.34002000
  12.48250000  1.65125000  7.01180000
   6.06919000 16.90936000 11.54477000
  16.28508000  3.20842000  1.64841000
   2.26118000 15.34009000 16.90134000
  12.48250000  1.65126000 11.53632000
   6.06908000 16.90936000  7.00340000
   2.26310000  3.20843000 16.89969000
  16.28701000 15.34011000  1.64677000
   6.06566000  1.65113000  7.01180000
  12.47911000 16.91094000 11.54586000
   2.26117000 15.34008000  1.64679000
  16.28512000  3.20844000 16.89968000
   6.06566000  1.65113000 11.53630000
  12.47905000 16.91097000  7.00221000
   2.26310000  3.20843000  1.64841000
  16.28701000 15.34012000 16.90132000
  16.28524000  1.64871000  3.20821000
   2.26201000 16.89924000 15.34089000
   2.26200000 16.89923000  3.20723000
  16.28525000  1.64872000 15.33990000
   2.26293000  1.64872000 15.33989000
  16.28621000 16.89927000  3.20720000
   2.26294000  1.64873000  3.20822000
  16.28621000 16.89927000 15.34090000
  10.92246000  3.21056000  7.01084000
   7.61103000 15.32649000 11.53476000
  12.48232000  7.01201000  1.64817000
   6.06614000 11.53785000 16.89902000
  10.92246000  3.21057000 11.53728000
   7.61131000 15.32692000  7.01288000
   6.06585000  7.01202000  1.64817000
  12.48203000 11.53789000 16.89912000
   7.62565000  3.21045000 11.53715000
  10.93661000 15.32846000  7.01331000
   6.06613000 11.53784000  1.64911000
  12.48232000  7.01201000 16.89995000
   7.62566000  3.21044000  7.01094000
  10.93657000 15.32853000 11.53484000
  12.48203000 11.53789000  1.64899000
   6.06583000  7.01205000 16.89992000
   7.00050000 12.22394000  9.22368000
  10.63202000  7.98018000  2.31771000
   7.91626000 10.56971000 16.22917000
   7.91625000 10.56969000  2.31897000
  10.63202000  7.98018000 16.23040000
   7.91615000  7.98018000  2.31773000
  10.63190000 10.56976000 16.22929000
  10.63190000 10.56976000  2.31882000
   7.91615000  7.98018000 16.23038000
  11.59117000  1.36107000  7.97977000
   6.95921000 17.19491000 10.57282000
  17.25332000  2.31790000  1.35777000
   1.29385000 16.23157000 17.19148000
  11.59118000  1.36109000 10.56834000
   6.95912000 17.19494000  7.97530000
   1.29487000  2.31790000 17.19033000
  17.25436000 16.23157000  1.35663000
   6.95696000  1.36072000  7.97980000
  11.58877000 17.19772000 10.57451000
   1.29385000 16.23157000  1.35664000
  17.25333000  2.31790000 17.19033000
   6.95696000  1.36072000 10.56830000
  11.58876000 17.19768000  7.97362000
   1.29487000  2.31789000  1.35777000
  17.25437000 16.23157000 17.19147000
  17.25341000  1.35813000  2.31762000
   1.29424000 17.19092000 16.23148000
   1.29424000 17.19091000  2.31664000
  17.25341000  1.35812000 16.23049000
   1.29478000  1.35813000 16.23049000
  17.25399000 17.19092000  2.31662000
   1.29478000  1.35813000  2.31761000
  17.25400000 17.19092000 16.23148000
  10.63142000  2.32060000  7.97948000
   7.90287000 16.22273000 10.57643000
  11.59180000  7.98030000  1.35776000
   6.95699000 10.56996000 17.18980000
  10.63142000  2.32061000 10.56863000
   7.90308000 16.22301000  7.97136000
   6.95637000  7.98031000  1.35777000
  11.59125000 10.56993000 17.18984000
   7.91665000  2.32042000 10.56854000
  10.64488000 16.22704000  7.96971000
   6.95699000 10.56996000  1.35833000
  11.59180000  7.98030000 17.19036000
   7.91665000  2.32041000  7.97956000
  10.64480000 16.22721000 10.57852000
  11.59124000 10.56993000  1.35826000
   6.95636000  7.98033000 17.19033000
   9.34213000 14.21368000  9.27524000
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   85919

 maximum and minimum number of plane-waves per node :      8599     8585

 maximum number of plane-waves:     85919
 maximum index in each direction: 
   IXMAX=   34   IYMAX=   34   IZMAX=   34
   IXMIN=  -34   IYMIN=  -34   IZMIN=    0

 NGX is ok and might be reduce to 138
 NGY is ok and might be reduce to 138
 NGZ is ok and might be reduce to 138

 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   182506. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      41692. kBytes
   fftplans  :      13648. kBytes
   grid      :      46623. kBytes
   one-center:        404. kBytes
   wavefun   :      50139. kBytes
 
     INWAV:  cpu time    6.6163: real time    6.6330
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 69   NGY = 69   NGZ = 69
  (NGX  =280   NGY  =280   NGZ  =280)
  gives a total of 328509 points

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


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


 Maximum index for augmentation-charges          683 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.096
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0190: real time    0.0190


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


    POTLOK:  cpu time    0.7588: real time    0.7594
    SETDIJ:  cpu time    0.0405: real time    0.0405
    TRIAL :  cpu time   13.1168: real time   13.1286
    CORREC:  cpu time    4.4753: real time    4.4818
    CHARGE:  cpu time    1.1375: real time    1.1385
    --------------------------------------------
      LOOP:  cpu time   19.5513: real time   19.5721

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1824034E+04  (-0.1242400E-05)
 number of electron     925.9999833 magnetization       2.0000000
 augmentation part       98.0342714 magnetization       0.8105605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       629.74165284
  Ewald energy   TEWEN  =     61145.65702665
  -Hartree energ DENC   =   -101426.15400379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3248.61771172
  PAW double counting   =     91184.72925537   -92168.35945224
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9254.43276288
  atomic energy  EATOM  =     44816.16627504
  ---------------------------------------------------
  free energy    TOTEN  =     -1824.03429728 eV

  energy without entropy =    -1824.03429728  energy(sigma->0) =    -1824.03429728


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




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


    POTLOK:  cpu time    0.7566: real time    0.7569
    SETDIJ:  cpu time    0.0403: real time    0.0404
    TRIAL :  cpu time   13.1591: real time   13.1714
    CORREC:  cpu time    4.5105: real time    4.5145
    CHARGE:  cpu time    1.1369: real time    1.1383
    --------------------------------------------
      LOOP:  cpu time   19.6045: real time   19.6226

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1263688E-05  (-0.3630470E-06)
 number of electron     925.9999833 magnetization       2.0000000
 augmentation part       98.0342996 magnetization       0.8105559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       629.74165284
  Ewald energy   TEWEN  =     61145.65702665
  -Hartree energ DENC   =   -101426.12576219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3248.61731658
  PAW double counting   =     91184.72820871   -92168.35767171
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9254.46134447
  atomic energy  EATOM  =     44816.16627504
  ---------------------------------------------------
  free energy    TOTEN  =     -1824.03429855 eV

  energy without entropy =    -1824.03429855  energy(sigma->0) =    -1824.03429855


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




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


    POTLOK:  cpu time    0.7530: real time    0.7537
    SETDIJ:  cpu time    0.0396: real time    0.0396
    TRIAL :  cpu time   13.0316: real time   13.0443
    CORREC:  cpu time    4.5154: real time    4.5179
    CHARGE:  cpu time    1.1609: real time    1.1644
    --------------------------------------------
      LOOP:  cpu time   19.5012: real time   19.5207

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3552195E-06  (-0.6616424E-07)
 number of electron     925.9999833 magnetization       2.0000000
 augmentation part       98.0342855 magnetization       0.8105583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       629.74165284
  Ewald energy   TEWEN  =     61145.65702665
  -Hartree energ DENC   =   -101426.14612833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3248.61753583
  PAW double counting   =     91184.73720070   -92168.36768399
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9254.44017765
  atomic energy  EATOM  =     44816.16627504
  ---------------------------------------------------
  free energy    TOTEN  =     -1824.03429890 eV

  energy without entropy =    -1824.03429890  energy(sigma->0) =    -1824.03429890


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


  average scaling for gradient   0.9907


 average (electrostatic) potential at core
  the test charge radii are     0.9791  0.5201  0.6991  0.7089  0.7215
  (the norm of the test charge is              1.0000)
       1 -93.5003       2 -93.4915       3 -93.4738       4 -93.4740       5 -93.6527
       6 -93.6552       7 -93.4778       8 -93.4773       9 -93.4971      10 -93.4968
      11 -93.5693      12 -94.9284      13 -39.9759      14 -39.9612      15 -39.9612
      16 -39.9759      17 -39.9761      18 -39.9592      19 -39.9760      20 -39.9594
      21 -39.9683      22 -39.9042      23 -39.9634      24 -39.9457      25 -39.9041
      26 -39.9684      27 -39.9634      28 -39.9456      29 -39.9683      30 -39.9017
      31 -39.9456      32 -39.9635      33 -39.9682      34 -39.9021      35 -39.9635
      36 -39.9453      37 -40.6255      38 -40.5887      39 -40.5888      40 -40.6256
      41 -40.6255      42 -40.5874      43 -40.5874      44 -40.6257      45 -40.6974
      46 -40.6983      47 -40.6433      48 -40.6335      49 -40.6976      50 -40.6985
      51 -40.6434      52 -40.6331      53 -40.6982      54 -40.6933      55 -40.6335
      56 -40.6433      57 -40.6983      58 -40.6927      59 -40.6434      60 -40.6331
      61 -40.6448      62 -40.6384      63 -40.6384      64 -40.6449      65 -40.6451
      66 -40.6377      67 -40.6451      68 -40.6378      69 -40.6810      70 -40.4119
      71 -40.6304      72 -40.6162      73 -40.6810      74 -40.4138      75 -40.6305
      76 -40.6158      77 -40.6810      78 -40.3844      79 -40.6162      80 -40.6305
      81 -40.6809      82 -40.3852      83 -40.6156      84 -40.6306      85 -38.6910
      86 -38.9363      87 -38.8809      88 -38.9321      89 -56.8214      90 -56.7960
      91 -56.7959      92 -56.8215      93 -56.8214      94 -56.7954      95 -56.8215
      96 -56.7951      97 -56.8322      98 -56.8016      99 -56.8247     100 -56.8029
     101 -56.8015     102 -56.8322     103 -56.8248     104 -56.8018     105 -56.8322
     106 -56.8006     107 -56.8028     108 -56.8248     109 -56.8323     110 -56.8002
     111 -56.8247     112 -56.8021     113 -56.3901     114 -56.3693     115 -56.3692
     116 -56.3901     117 -56.3902     118 -56.3678     119 -56.3901     120 -56.3682
     121 -56.3866     122 -56.3506     123 -56.3840     124 -56.3652     125 -56.3506
     126 -56.3866     127 -56.3840     128 -56.3652     129 -56.3867     130 -56.3493
     131 -56.3651     132 -56.3841     133 -56.3865     134 -56.3497     135 -56.3841
     136 -56.3648     137 -56.6318     138 -56.6125     139 -56.6124     140 -56.6319
     141 -56.6319     142 -56.6119     143 -56.6117     144 -56.6320     145 -56.6872
     146 -56.6693     147 -56.6457     148 -56.6323     149 -56.6873     150 -56.6692
     151 -56.6458     152 -56.6317     153 -56.6874     154 -56.6651     155 -56.6323
     156 -56.6457     157 -56.6875     158 -56.6644     159 -56.6458     160 -56.6319
     161 -57.1954     162 -57.1743     163 -57.1743     164 -57.1955     165 -57.1955
     166 -57.1734     167 -57.1733     168 -57.1956     169 -57.2642     170 -57.2829
     171 -57.2114     172 -57.1994     173 -57.2642     174 -57.2831     175 -57.2115
     176 -57.1990     177 -57.2647     178 -57.2759     179 -57.1994     180 -57.2115
     181 -57.2647     182 -57.2753     183 -57.2114     184 -57.1991     185 -57.2120
     186 -57.2018     187 -57.2018     188 -57.2120     189 -57.2121     190 -57.2012
     191 -57.2120     192 -57.2013     193 -57.2569     194 -57.1842     195 -57.1971
     196 -57.1823     197 -57.2570     198 -57.1847     199 -57.1973     200 -57.1818
     201 -57.2572     202 -57.1715     203 -57.1823     204 -57.1972     205 -57.2572
     206 -57.1723     207 -57.1816     208 -57.1974     209 -55.2567     210 -72.5094
     211 -72.4971     212 -72.4970     213 -72.5095     214 -72.5095     215 -72.4965
     216 -72.4963     217 -72.5096     218 -72.5984     219 -72.6359     220 -72.5283
     221 -72.5194     222 -72.5984     223 -72.6360     224 -72.5285     225 -72.5190
     226 -72.5981     227 -72.6339     228 -72.5194     229 -72.5284     230 -72.5981
     231 -72.6332     232 -72.5284     233 -72.5191     234 -72.5275     235 -72.5211
     236 -72.5211     237 -72.5275     238 -72.5277     239 -72.5208     240 -72.5275
     241 -72.5209     242 -72.5868     243 -72.6674     244 -72.5106     245 -72.4986
     246 -72.5868     247 -72.6678     248 -72.5108     249 -72.4980     250 -72.5869
     251 -72.6578     252 -72.4986     253 -72.5105     254 -72.5869     255 -72.6588
     256 -72.4978     257 -72.5109     258 -77.1919
 
 
 
 E-fermi :  -2.4719     XC(G=0):  -4.1732     alpha+bet : -3.2314


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2296      1.00000
      2     -24.1566      1.00000
      3     -24.1364      1.00000
      4     -24.1271      1.00000
      5     -24.1038      1.00000
      6     -24.0609      1.00000
      7     -24.0535      1.00000
      8     -24.0535      1.00000
      9     -24.0305      1.00000
     10     -24.0305      1.00000
     11     -23.9775      1.00000
     12     -23.9683      1.00000
     13     -23.9549      1.00000
     14     -23.9351      1.00000
     15     -23.8994      1.00000
     16     -23.8646      1.00000
     17     -23.8582      1.00000
     18     -23.8350      1.00000
     19     -23.8236      1.00000
     20     -23.8231      1.00000
     21     -23.8004      1.00000
     22     -23.8004      1.00000
     23     -23.7880      1.00000
     24     -23.7654      1.00000
     25     -20.0429      1.00000
     26     -19.3055      1.00000
     27     -19.2977      1.00000
     28     -19.2974      1.00000
     29     -19.2918      1.00000
     30     -19.2820      1.00000
     31     -19.2747      1.00000
     32     -19.2746      1.00000
     33     -19.2693      1.00000
     34     -18.2720      1.00000
     35     -18.2270      1.00000
     36     -18.2055      1.00000
     37     -18.0712      1.00000
     38     -18.0637      1.00000
     39     -18.0272      1.00000
     40     -18.0067      1.00000
     41     -17.9912      1.00000
     42     -17.9906      1.00000
     43     -17.9853      1.00000
     44     -17.9699      1.00000
     45     -17.9697      1.00000
     46     -17.9221      1.00000
     47     -17.9140      1.00000
     48     -17.9095      1.00000
     49     -17.8844      1.00000
     50     -17.8677      1.00000
     51     -17.8664      1.00000
     52     -17.8563      1.00000
     53     -17.8505      1.00000
     54     -17.8457      1.00000
     55     -17.8325      1.00000
     56     -17.8315      1.00000
     57     -17.7974      1.00000
     58     -17.7921      1.00000
     59     -17.7901      1.00000
     60     -17.7863      1.00000
     61     -17.7823      1.00000
     62     -17.7749      1.00000
     63     -17.7704      1.00000
     64     -17.7664      1.00000
     65     -17.7554      1.00000
     66     -17.7540      1.00000
     67     -17.7508      1.00000
     68     -17.7207      1.00000
     69     -17.7106      1.00000
     70     -17.7034      1.00000
     71     -17.6893      1.00000
     72     -17.6619      1.00000
     73     -17.6425      1.00000
     74     -17.0422      1.00000
     75     -16.8988      1.00000
     76     -16.8977      1.00000
     77     -16.8972      1.00000
     78     -16.7890      1.00000
     79     -16.7884      1.00000
     80     -16.7874      1.00000
     81     -16.7145      1.00000
     82     -15.9595      1.00000
     83     -15.9393      1.00000
     84     -15.9027      1.00000
     85     -15.9019      1.00000
     86     -15.8878      1.00000
     87     -15.8166      1.00000
     88     -15.8086      1.00000
     89     -15.8048      1.00000
     90     -15.8007      1.00000
     91     -15.7863      1.00000
     92     -15.7810      1.00000
     93     -15.7345      1.00000
     94     -15.7252      1.00000
     95     -15.7218      1.00000
     96     -15.7120      1.00000
     97     -15.7034      1.00000
     98     -14.2431      1.00000
     99     -13.6742      1.00000
    100     -13.6616      1.00000
    101     -13.6154      1.00000
    102     -13.6072      1.00000
    103     -13.6019      1.00000
    104     -13.5452      1.00000
    105     -13.5341      1.00000
    106     -13.5322      1.00000
    107     -13.5228      1.00000
    108     -13.5115      1.00000
    109     -13.5043      1.00000
    110     -13.4536      1.00000
    111     -13.4533      1.00000
    112     -13.4398      1.00000
    113     -13.4150      1.00000
    114     -13.3996      1.00000
    115     -13.2444      1.00000
    116     -13.0941      1.00000
    117     -13.0915      1.00000
    118     -13.0828      1.00000
    119     -12.9085      1.00000
    120     -12.9018      1.00000
    121     -12.9011      1.00000
    122     -12.7175      1.00000
    123     -12.6043      1.00000
    124     -12.5762      1.00000
    125     -12.4863      1.00000
    126     -12.3814      1.00000
    127     -12.3738      1.00000
    128     -12.3555      1.00000
    129     -12.3078      1.00000
    130     -12.2915      1.00000
    131     -12.2706      1.00000
    132     -12.2497      1.00000
    133     -12.2385      1.00000
    134     -12.2212      1.00000
    135     -12.2034      1.00000
    136     -12.2029      1.00000
    137     -12.1906      1.00000
    138     -12.1275      1.00000
    139     -12.0632      1.00000
    140     -12.0625      1.00000
    141     -12.0564      1.00000
    142     -12.0507      1.00000
    143     -12.0383      1.00000
    144     -12.0340      1.00000
    145     -12.0329      1.00000
    146     -12.0284      1.00000
    147     -12.0175      1.00000
    148     -11.9512      1.00000
    149     -11.9323      1.00000
    150     -11.8086      1.00000
    151     -11.7864      1.00000
    152     -11.7725      1.00000
    153     -11.6620      1.00000
    154     -11.6457      1.00000
    155     -11.6297      1.00000
    156     -11.6234      1.00000
    157     -11.6112      1.00000
    158     -11.6034      1.00000
    159     -11.5886      1.00000
    160     -11.5809      1.00000
    161     -11.5689      1.00000
    162     -11.4139      1.00000
    163     -11.4132      1.00000
    164     -11.4076      1.00000
    165     -11.3849      1.00000
    166     -11.3608      1.00000
    167     -11.2564      1.00000
    168     -11.2360      1.00000
    169     -11.2257      1.00000
    170     -11.1816      1.00000
    171     -10.9780      1.00000
    172     -10.9488      1.00000
    173     -10.7995      1.00000
    174     -10.7948      1.00000
    175     -10.7746      1.00000
    176     -10.4846      1.00000
    177     -10.4736      1.00000
    178     -10.4538      1.00000
    179     -10.3805      1.00000
    180     -10.3635      1.00000
    181     -10.3475      1.00000
    182     -10.3182      1.00000
    183     -10.2980      1.00000
    184     -10.2882      1.00000
    185     -10.2319      1.00000
    186     -10.1908      1.00000
    187      -9.8748      1.00000
    188      -9.7311      1.00000
    189      -9.7294      1.00000
    190      -9.7276      1.00000
    191      -9.6474      1.00000
    192      -9.6389      1.00000
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    600       3.9337      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2231      1.00000
      2     -24.1512      1.00000
      3     -24.1348      1.00000
      4     -24.1271      1.00000
      5     -24.1038      1.00000
      6     -24.0596      1.00000
      7     -24.0535      1.00000
      8     -24.0535      1.00000
      9     -24.0305      1.00000
     10     -24.0305      1.00000
     11     -23.9775      1.00000
     12     -23.9625      1.00000
     13     -23.9549      1.00000
     14     -23.9291      1.00000
     15     -23.8991      1.00000
     16     -23.8643      1.00000
     17     -23.8582      1.00000
     18     -23.8350      1.00000
     19     -23.8236      1.00000
     20     -23.8231      1.00000
     21     -23.8004      1.00000
     22     -23.8004      1.00000
     23     -23.7880      1.00000
     24     -23.7654      1.00000
     25     -19.3055      1.00000
     26     -19.2977      1.00000
     27     -19.2974      1.00000
     28     -19.2918      1.00000
     29     -19.2818      1.00000
     30     -19.2744      1.00000
     31     -19.2743      1.00000
     32     -19.2689      1.00000
     33     -18.4180      1.00000
     34     -18.2270      1.00000
     35     -18.2055      1.00000
     36     -18.1429      1.00000
     37     -18.0694      1.00000
     38     -18.0615      1.00000
     39     -18.0067      1.00000
     40     -17.9911      1.00000
     41     -17.9908      1.00000
     42     -17.9854      1.00000
     43     -17.9699      1.00000
     44     -17.9697      1.00000
     45     -17.9195      1.00000
     46     -17.9150      1.00000
     47     -17.9077      1.00000
     48     -17.8845      1.00000
     49     -17.8673      1.00000
     50     -17.8661      1.00000
     51     -17.8556      1.00000
     52     -17.8505      1.00000
     53     -17.8457      1.00000
     54     -17.8324      1.00000
     55     -17.8314      1.00000
     56     -17.7974      1.00000
     57     -17.7921      1.00000
     58     -17.7903      1.00000
     59     -17.7861      1.00000
     60     -17.7816      1.00000
     61     -17.7747      1.00000
     62     -17.7743      1.00000
     63     -17.7661      1.00000
     64     -17.7550      1.00000
     65     -17.7536      1.00000
     66     -17.7489      1.00000
     67     -17.7225      1.00000
     68     -17.7097      1.00000
     69     -17.7095      1.00000
     70     -17.7032      1.00000
     71     -17.6892      1.00000
     72     -17.6619      1.00000
     73     -17.6425      1.00000
     74     -17.0413      1.00000
     75     -16.8981      1.00000
     76     -16.8971      1.00000
     77     -16.8962      1.00000
     78     -16.7881      1.00000
     79     -16.7878      1.00000
     80     -16.7867      1.00000
     81     -16.7136      1.00000
     82     -15.9586      1.00000
     83     -15.9392      1.00000
     84     -15.9020      1.00000
     85     -15.9007      1.00000
     86     -15.8877      1.00000
     87     -15.8157      1.00000
     88     -15.8086      1.00000
     89     -15.8044      1.00000
     90     -15.7995      1.00000
     91     -15.7860      1.00000
     92     -15.7806      1.00000
     93     -15.7345      1.00000
     94     -15.7245      1.00000
     95     -15.7201      1.00000
     96     -15.7119      1.00000
     97     -15.7033      1.00000
     98     -14.1954      1.00000
     99     -13.6732      1.00000
    100     -13.6614      1.00000
    101     -13.6147      1.00000
    102     -13.6056      1.00000
    103     -13.6018      1.00000
    104     -13.5446      1.00000
    105     -13.5340      1.00000
    106     -13.5315      1.00000
    107     -13.5214      1.00000
    108     -13.5112      1.00000
    109     -13.5039      1.00000
    110     -13.4531      1.00000
    111     -13.4528      1.00000
    112     -13.4396      1.00000
    113     -13.4142      1.00000
    114     -13.3992      1.00000
    115     -13.2430      1.00000
    116     -13.0934      1.00000
    117     -13.0907      1.00000
    118     -13.0813      1.00000
    119     -12.9079      1.00000
    120     -12.9009      1.00000
    121     -12.9002      1.00000
    122     -12.7169      1.00000
    123     -12.5990      1.00000
    124     -12.5756      1.00000
    125     -12.4853      1.00000
    126     -12.3809      1.00000
    127     -12.3732      1.00000
    128     -12.3544      1.00000
    129     -12.3020      1.00000
    130     -12.2905      1.00000
    131     -12.2706      1.00000
    132     -12.2466      1.00000
    133     -12.2383      1.00000
    134     -12.2208      1.00000
    135     -12.2034      1.00000
    136     -12.2022      1.00000
    137     -12.1896      1.00000
    138     -12.1224      1.00000
    139     -12.0619      1.00000
    140     -12.0618      1.00000
    141     -12.0562      1.00000
    142     -12.0485      1.00000
    143     -12.0376      1.00000
    144     -12.0334      1.00000
    145     -12.0327      1.00000
    146     -12.0284      1.00000
    147     -12.0147      1.00000
    148     -11.9504      1.00000
    149     -11.9314      1.00000
    150     -11.8015      1.00000
    151     -11.7856      1.00000
    152     -11.7724      1.00000
    153     -11.6601      1.00000
    154     -11.6453      1.00000
    155     -11.6249      1.00000
    156     -11.6228      1.00000
    157     -11.6110      1.00000
    158     -11.6031      1.00000
    159     -11.5884      1.00000
    160     -11.5796      1.00000
    161     -11.5681      1.00000
    162     -11.4135      1.00000
    163     -11.4123      1.00000
    164     -11.4075      1.00000
    165     -11.3813      1.00000
    166     -11.3603      1.00000
    167     -11.2540      1.00000
    168     -11.2357      1.00000
    169     -11.2256      1.00000
    170     -11.1797      1.00000
    171     -10.9746      1.00000
    172     -10.9486      1.00000
    173     -10.7946      1.00000
    174     -10.7927      1.00000
    175     -10.7745      1.00000
    176     -10.4834      1.00000
    177     -10.4730      1.00000
    178     -10.4529      1.00000
    179     -10.3774      1.00000
    180     -10.3625      1.00000
    181     -10.3466      1.00000
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    600       3.9448      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
 -8.247  -0.000  -0.000   0.000   0.000  -8.603  -0.000  -0.000
 -0.000  -8.259   0.000   0.000  -0.000  -0.000  -8.614   0.000
 -0.000   0.000  -8.694  -0.000   0.352  -0.000   0.000  -9.029
  0.000   0.000  -0.000  -9.188  -0.000   0.000   0.000  -0.000
  0.000  -0.000   0.352  -0.000  -8.262   0.000  -0.000   0.336
 -8.603  -0.000  -0.000   0.000   0.000  -8.901  -0.000  -0.000
 -0.000  -8.614   0.000   0.000  -0.000  -0.000  -8.912   0.000
 -0.000   0.000  -9.029  -0.000   0.336  -0.000   0.000  -9.308
  0.000   0.000  -0.000  -9.500  -0.000   0.000   0.000  -0.000
  0.000  -0.000   0.336  -0.000  -8.617   0.000  -0.000   0.321
 -0.000  -0.000   0.063   0.000   0.105  -0.000  -0.000   0.061
 -0.000  -0.000   0.109   0.000   0.183  -0.000  -0.000   0.106
  0.000  -0.000  -0.001   0.000   0.001   0.000  -0.000  -0.001
  0.000  -0.002  -0.000   0.000  -0.000   0.000  -0.002  -0.000
  0.001   0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000
  0.000  -0.000  -0.001   0.000   0.001   0.000  -0.000  -0.001
  0.000  -0.002  -0.000   0.000  -0.000   0.000  -0.002  -0.000
  0.001   0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000
 pseudopotential strength for first ion, spin component:           2
 -8.247  -0.000  -0.000   0.000   0.000  -8.603  -0.000  -0.000
 -0.000  -8.259   0.000   0.000  -0.000  -0.000  -8.614   0.000
 -0.000   0.000  -8.694  -0.000   0.352  -0.000   0.000  -9.029
  0.000   0.000  -0.000  -9.188  -0.000   0.000   0.000  -0.000
  0.000  -0.000   0.352  -0.000  -8.262   0.000  -0.000   0.336
 -8.603  -0.000  -0.000   0.000   0.000  -8.901  -0.000  -0.000
 -0.000  -8.614   0.000   0.000  -0.000  -0.000  -8.912   0.000
 -0.000   0.000  -9.029  -0.000   0.336  -0.000   0.000  -9.308
  0.000   0.000  -0.000  -9.500  -0.000   0.000   0.000  -0.000
  0.000  -0.000   0.336  -0.000  -8.617   0.000  -0.000   0.321
 -0.000  -0.000   0.063   0.000   0.105  -0.000  -0.000   0.061
 -0.000  -0.000   0.109   0.000   0.183  -0.000  -0.000   0.106
  0.000  -0.000  -0.001   0.000   0.001   0.000  -0.000  -0.001
  0.000  -0.002  -0.000   0.000  -0.000   0.000  -0.002  -0.000
  0.001   0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000
  0.000  -0.000  -0.001   0.000   0.001   0.000  -0.000  -0.001
  0.000  -0.002  -0.000   0.000  -0.000   0.000  -0.002  -0.000
  0.001   0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  3.377  -0.000  -0.000  -0.000  -0.000  -1.066   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.010   0.000
 -0.000   3.519  -0.000   0.000  -0.000   0.000  -1.203   0.000   0.000   0.000   0.000  -0.000   0.000  -0.054   0.000  -0.000
 -0.000  -0.000   4.949  -0.000   0.090   0.000   0.000  -2.730   0.000  -0.330  -1.678   0.252  -0.142   0.000  -0.000   0.003
 -0.000   0.000  -0.000   3.125   0.000   0.000   0.000   0.000  -4.427  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.090   0.000   4.865   0.000   0.000  -0.319  -0.000  -2.796  -2.451   0.345   0.042   0.000  -0.000   0.002
 -1.066   0.000   0.000   0.000   0.000   0.737  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.004  -0.000
  0.000  -1.203   0.000   0.000   0.000  -0.000   0.875  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.049  -0.000   0.000
  0.000   0.000  -2.730   0.000  -0.319  -0.000  -0.000   2.450   0.000   0.525   1.630  -0.316   0.123  -0.000   0.000  -0.007
  0.000   0.000   0.000  -4.427  -0.000  -0.000  -0.000   0.000   6.703   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.330  -0.000  -2.796  -0.000  -0.000   0.525   0.000   2.642   2.373  -0.447  -0.035  -0.000   0.000   0.000
  0.000   0.000  -1.678  -0.000  -2.451  -0.000  -0.000   1.630   0.000   2.373   2.869  -0.552   0.009  -0.000   0.000  -0.001
 -0.000  -0.000   0.252   0.000   0.345   0.000   0.000  -0.316  -0.000  -0.447  -0.552   0.133  -0.001   0.000  -0.000   0.000
 -0.000   0.000  -0.142   0.000   0.042   0.000  -0.000   0.123  -0.000  -0.035   0.009  -0.001   0.054  -0.000  -0.000  -0.009
  0.000  -0.054   0.000  -0.000   0.000  -0.000   0.049  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.657   0.000   0.000
  0.010   0.000  -0.000   0.000  -0.000  -0.004  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.620   0.000
  0.000  -0.000   0.003  -0.000   0.002  -0.000   0.000  -0.007   0.000   0.000  -0.001   0.000  -0.009   0.000   0.000   0.002
 -0.000  -0.002  -0.000  -0.000  -0.000   0.000  -0.004   0.000   0.000   0.000   0.000  -0.000   0.000  -0.106  -0.000  -0.000
  0.005  -0.000  -0.000   0.000   0.000  -0.002   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.099   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.510   0.637   8.395   9.542
  2        0.512   0.640   8.396   9.548
  3        0.510   0.637   8.395   9.542
  4        0.510   0.637   8.395   9.542
  5        0.510   0.637   8.391   9.537
  6        0.510   0.637   8.391   9.538
  7        0.510   0.637   8.395   9.541
  8        0.510   0.637   8.395   9.542
  9        0.510   0.638   8.395   9.544
 10        0.510   0.638   8.395   9.544
 11        0.511   0.638   8.395   9.544
 12        0.502   0.731   8.244   9.476
 13        0.651   0.046   0.000   0.697
 14        0.651   0.046   0.000   0.697
 15        0.651   0.046   0.000   0.697
 16        0.651   0.046   0.000   0.697
 17        0.651   0.046   0.000   0.697
 18        0.651   0.046   0.000   0.697
 19        0.651   0.046   0.000   0.697
 20        0.651   0.046   0.000   0.697
 21        0.651   0.046   0.000   0.697
 22        0.651   0.046   0.000   0.696
 23        0.651   0.046   0.000   0.697
 24        0.651   0.046   0.000   0.697
 25        0.651   0.046   0.000   0.696
 26        0.651   0.046   0.000   0.697
 27        0.651   0.046   0.000   0.697
 28        0.651   0.046   0.000   0.697
 29        0.651   0.046   0.000   0.697
 30        0.651   0.046   0.000   0.696
 31        0.651   0.046   0.000   0.697
 32        0.651   0.046   0.000   0.697
 33        0.651   0.046   0.000   0.697
 34        0.651   0.046   0.000   0.696
 35        0.651   0.046   0.000   0.697
 36        0.651   0.046   0.000   0.697
 37        0.648   0.048   0.000   0.696
 38        0.648   0.048   0.000   0.696
 39        0.648   0.048   0.000   0.696
 40        0.648   0.048   0.000   0.696
 41        0.648   0.048   0.000   0.696
 42        0.648   0.048   0.000   0.696
 43        0.648   0.048   0.000   0.696
 44        0.648   0.048   0.000   0.696
 45        0.648   0.048   0.000   0.696
 46        0.648   0.048   0.000   0.696
 47        0.648   0.048   0.000   0.696
 48        0.648   0.048   0.000   0.696
 49        0.648   0.048   0.000   0.696
 50        0.648   0.048   0.000   0.696
 51        0.648   0.048   0.000   0.696
 52        0.648   0.048   0.000   0.696
 53        0.648   0.048   0.000   0.696
 54        0.648   0.048   0.000   0.697
 55        0.648   0.048   0.000   0.696
 56        0.648   0.048   0.000   0.696
 57        0.648   0.048   0.000   0.696
 58        0.648   0.048   0.000   0.697
 59        0.648   0.048   0.000   0.696
 60        0.648   0.048   0.000   0.696
 61        0.648   0.048   0.000   0.696
 62        0.648   0.048   0.000   0.696
 63        0.648   0.048   0.000   0.696
 64        0.648   0.048   0.000   0.696
 65        0.648   0.048   0.000   0.696
 66        0.648   0.048   0.000   0.696
 67        0.648   0.048   0.000   0.696
 68        0.648   0.048   0.000   0.696
 69        0.648   0.048   0.000   0.696
 70        0.643   0.049   0.000   0.692
 71        0.648   0.048   0.000   0.696
 72        0.648   0.048   0.000   0.696
 73        0.648   0.048   0.000   0.696
 74        0.643   0.049   0.000   0.692
 75        0.648   0.048   0.000   0.696
 76        0.648   0.048   0.000   0.696
 77        0.648   0.048   0.000   0.696
 78        0.642   0.049   0.000   0.692
 79        0.648   0.048   0.000   0.696
 80        0.648   0.048   0.000   0.696
 81        0.648   0.048   0.000   0.696
 82        0.642   0.049   0.000   0.692
 83        0.648   0.048   0.000   0.696
 84        0.648   0.048   0.000   0.696
 85        0.625   0.047   0.000   0.672
 86        0.641   0.043   0.000   0.684
 87        0.640   0.044   0.000   0.684
 88        0.641   0.043   0.000   0.684
 89        0.860   1.769   0.000   2.629
 90        0.860   1.769   0.000   2.629
 91        0.860   1.769   0.000   2.629
 92        0.860   1.769   0.000   2.629
 93        0.860   1.769   0.000   2.629
 94        0.860   1.769   0.000   2.629
 95        0.860   1.769   0.000   2.629
 96        0.860   1.769   0.000   2.629
 97        0.860   1.770   0.000   2.629
 98        0.860   1.770   0.000   2.630
 99        0.860   1.769   0.000   2.629
100        0.860   1.770   0.000   2.630
101        0.860   1.770   0.000   2.630
102        0.860   1.770   0.000   2.629
103        0.860   1.769   0.000   2.629
104        0.860   1.770   0.000   2.630
105        0.860   1.770   0.000   2.629
106        0.860   1.770   0.000   2.630
107        0.860   1.770   0.000   2.630
108        0.860   1.769   0.000   2.629
109        0.860   1.770   0.000   2.629
110        0.860   1.770   0.000   2.630
111        0.860   1.769   0.000   2.629
112        0.860   1.770   0.000   2.630
113        0.864   1.780   0.000   2.644
114        0.865   1.780   0.000   2.645
115        0.865   1.780   0.000   2.645
116        0.864   1.779   0.000   2.644
117        0.864   1.779   0.000   2.644
118        0.865   1.780   0.000   2.645
119        0.864   1.779   0.000   2.644
120        0.865   1.780   0.000   2.645
121        0.864   1.780   0.000   2.644
122        0.865   1.779   0.000   2.644
123        0.864   1.779   0.000   2.644
124        0.864   1.779   0.000   2.644
125        0.865   1.779   0.000   2.644
126        0.864   1.780   0.000   2.644
127        0.864   1.779   0.000   2.644
128        0.864   1.779   0.000   2.644
129        0.864   1.779   0.000   2.644
130        0.865   1.779   0.000   2.644
131        0.864   1.779   0.000   2.644
132        0.864   1.779   0.000   2.644
133        0.864   1.779   0.000   2.644
134        0.865   1.779   0.000   2.644
135        0.864   1.779   0.000   2.644
136        0.864   1.779   0.000   2.644
137        0.859   1.797   0.000   2.656
138        0.859   1.797   0.000   2.656
139        0.859   1.797   0.000   2.656
140        0.859   1.797   0.000   2.656
141        0.859   1.797   0.000   2.656
142        0.859   1.797   0.000   2.656
143        0.859   1.797   0.000   2.656
144        0.859   1.797   0.000   2.656
145        0.859   1.796   0.000   2.656
146        0.859   1.796   0.000   2.656
147        0.859   1.797   0.000   2.656
148        0.859   1.797   0.000   2.657
149        0.859   1.796   0.000   2.656
150        0.859   1.796   0.000   2.656
151        0.859   1.797   0.000   2.656
152        0.859   1.797   0.000   2.657
153        0.859   1.796   0.000   2.656
154        0.859   1.796   0.000   2.655
155        0.859   1.797   0.000   2.657
156        0.859   1.797   0.000   2.656
157        0.859   1.796   0.000   2.656
158        0.859   1.796   0.000   2.655
159        0.859   1.797   0.000   2.656
160        0.859   1.797   0.000   2.657
161        0.865   1.778   0.000   2.642
162        0.865   1.777   0.000   2.642
163        0.865   1.777   0.000   2.642
164        0.865   1.778   0.000   2.642
165        0.865   1.778   0.000   2.642
166        0.865   1.777   0.000   2.642
167        0.865   1.777   0.000   2.642
168        0.865   1.778   0.000   2.642
169        0.865   1.778   0.000   2.643
170        0.865   1.775   0.000   2.639
171        0.865   1.778   0.000   2.642
172        0.865   1.778   0.000   2.643
173        0.865   1.778   0.000   2.643
174        0.865   1.775   0.000   2.639
175        0.865   1.778   0.000   2.642
176        0.865   1.778   0.000   2.643
177        0.865   1.778   0.000   2.642
178        0.865   1.775   0.000   2.640
179        0.865   1.778   0.000   2.643
180        0.865   1.778   0.000   2.642
181        0.865   1.778   0.000   2.642
182        0.865   1.775   0.000   2.640
183        0.865   1.778   0.000   2.642
184        0.865   1.778   0.000   2.643
185        0.865   1.778   0.000   2.642
186        0.865   1.778   0.000   2.643
187        0.865   1.778   0.000   2.643
188        0.865   1.778   0.000   2.642
189        0.865   1.778   0.000   2.642
190        0.865   1.778   0.000   2.643
191        0.865   1.778   0.000   2.642
192        0.865   1.778   0.000   2.643
193        0.865   1.778   0.000   2.642
194        0.868   1.778   0.000   2.645
195        0.865   1.778   0.000   2.642
196        0.865   1.778   0.000   2.642
197        0.865   1.778   0.000   2.642
198        0.868   1.778   0.000   2.645
199        0.865   1.778   0.000   2.642
200        0.865   1.778   0.000   2.642
201        0.865   1.777   0.000   2.642
202        0.868   1.777   0.000   2.645
203        0.865   1.778   0.000   2.642
204        0.865   1.778   0.000   2.642
205        0.865   1.777   0.000   2.642
206        0.868   1.777   0.000   2.645
207        0.865   1.778   0.000   2.642
208        0.865   1.778   0.000   2.642
209        0.842   1.804   0.000   2.645
210        1.233   2.632   0.000   3.866
211        1.233   2.632   0.000   3.866
212        1.233   2.632   0.000   3.866
213        1.233   2.632   0.000   3.866
214        1.233   2.632   0.000   3.866
215        1.233   2.632   0.000   3.866
216        1.233   2.632   0.000   3.866
217        1.233   2.632   0.000   3.866
218        1.233   2.633   0.000   3.866
219        1.232   2.634   0.000   3.866
220        1.233   2.632   0.000   3.866
221        1.233   2.633   0.000   3.866
222        1.233   2.633   0.000   3.866
223        1.232   2.634   0.000   3.866
224        1.233   2.632   0.000   3.866
225        1.233   2.633   0.000   3.866
226        1.233   2.633   0.000   3.866
227        1.233   2.634   0.000   3.867
228        1.233   2.633   0.000   3.866
229        1.233   2.632   0.000   3.866
230        1.233   2.633   0.000   3.866
231        1.233   2.634   0.000   3.867
232        1.233   2.632   0.000   3.866
233        1.233   2.633   0.000   3.866
234        1.233   2.632   0.000   3.866
235        1.233   2.633   0.000   3.866
236        1.233   2.633   0.000   3.866
237        1.233   2.632   0.000   3.866
238        1.233   2.632   0.000   3.866
239        1.233   2.633   0.000   3.866
240        1.233   2.632   0.000   3.866
241        1.233   2.633   0.000   3.866
242        1.233   2.633   0.000   3.866
243        1.233   2.635   0.000   3.868
244        1.233   2.632   0.000   3.866
245        1.233   2.632   0.000   3.866
246        1.233   2.633   0.000   3.866
247        1.233   2.635   0.000   3.868
248        1.233   2.632   0.000   3.866
249        1.233   2.632   0.000   3.866
250        1.233   2.633   0.000   3.866
251        1.233   2.635   0.000   3.868
252        1.233   2.632   0.000   3.866
253        1.233   2.632   0.000   3.866
254        1.233   2.633   0.000   3.866
255        1.233   2.635   0.000   3.868
256        1.233   2.632   0.000   3.866
257        1.233   2.632   0.000   3.866
258        1.599   3.163   0.000   4.762
------------------------------------------------
tot      220.538 356.289 100.580 677.407
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.000   0.000
  2        0.000   0.000   0.000   0.000
  3       -0.000   0.000   0.000   0.000
  4       -0.000   0.000   0.000   0.000
  5        0.001   0.000   0.017   0.018
  6        0.001   0.000   0.019   0.019
  7        0.000   0.000   0.000   0.000
  8        0.000   0.000  -0.000  -0.000
  9       -0.000  -0.000   0.000   0.000
 10       -0.000  -0.000   0.000   0.000
 11       -0.000  -0.000   0.000  -0.000
 12       -0.000   0.042   0.537   0.579
 13        0.000  -0.000   0.000  -0.000
 14       -0.000   0.000   0.000  -0.000
 15       -0.000   0.000   0.000  -0.000
 16        0.000  -0.000   0.000  -0.000
 17        0.000  -0.000   0.000  -0.000
 18       -0.000   0.000   0.000  -0.000
 19        0.000  -0.000   0.000  -0.000
 20       -0.000   0.000   0.000  -0.000
 21       -0.000  -0.000   0.000  -0.000
 22       -0.000   0.000   0.000  -0.000
 23        0.000  -0.000   0.000  -0.000
 24       -0.000   0.000   0.000  -0.000
 25       -0.000   0.000   0.000  -0.000
 26       -0.000  -0.000   0.000  -0.000
 27        0.000  -0.000   0.000   0.000
 28       -0.000   0.000   0.000  -0.000
 29       -0.000  -0.000   0.000  -0.000
 30       -0.000   0.000   0.000  -0.000
 31       -0.000   0.000   0.000  -0.000
 32        0.000  -0.000   0.000  -0.000
 33       -0.000  -0.000   0.000  -0.000
 34       -0.000   0.000   0.000  -0.000
 35        0.000  -0.000   0.000   0.000
 36       -0.000   0.000   0.000  -0.000
 37       -0.000   0.000   0.000  -0.000
 38        0.000  -0.000   0.000   0.000
 39        0.000  -0.000   0.000  -0.000
 40       -0.000   0.000   0.000  -0.000
 41       -0.000   0.000   0.000  -0.000
 42        0.000  -0.000   0.000   0.000
 43        0.000  -0.000   0.000   0.000
 44       -0.000   0.000   0.000  -0.000
 45        0.000  -0.000   0.000   0.000
 46        0.000   0.000   0.000   0.000
 47       -0.000   0.000   0.000   0.000
 48        0.000  -0.000   0.000   0.000
 49        0.000  -0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51       -0.000   0.000   0.000  -0.000
 52        0.000  -0.000   0.000   0.000
 53       -0.000   0.000   0.000   0.000
 54        0.000   0.000   0.000   0.000
 55        0.000  -0.000   0.000   0.000
 56       -0.000   0.000   0.000   0.000
 57       -0.000   0.000   0.000   0.000
 58        0.000   0.000   0.000   0.000
 59       -0.000   0.000   0.000  -0.000
 60        0.000  -0.000   0.000   0.000
 61       -0.000   0.000   0.000  -0.000
 62        0.000  -0.000   0.000   0.000
 63        0.000  -0.000   0.000   0.000
 64       -0.000   0.000   0.000  -0.000
 65       -0.000   0.000   0.000  -0.000
 66        0.000  -0.000   0.000   0.000
 67       -0.000   0.000   0.000  -0.000
 68        0.000  -0.000   0.000   0.000
 69       -0.000   0.000   0.000  -0.000
 70        0.000  -0.000   0.000  -0.000
 71       -0.000   0.000   0.000   0.000
 72        0.000  -0.000   0.000   0.000
 73       -0.000   0.000   0.000  -0.000
 74        0.000  -0.000   0.000  -0.000
 75       -0.000   0.000   0.000  -0.000
 76        0.000  -0.000   0.000   0.000
 77       -0.000   0.000   0.000  -0.000
 78        0.000  -0.000   0.000   0.000
 79        0.000  -0.000   0.000   0.000
 80        0.000  -0.000   0.000   0.000
 81       -0.000   0.000   0.000  -0.000
 82        0.000  -0.000   0.000   0.000
 83        0.000  -0.000   0.000   0.000
 84       -0.000   0.000   0.000  -0.000
 85        0.002   0.004   0.000   0.006
 86        0.000   0.000   0.000   0.000
 87       -0.000   0.000   0.000   0.000
 88        0.000   0.000   0.000   0.000
 89       -0.000  -0.000   0.000  -0.000
 90       -0.000  -0.000   0.000  -0.000
 91       -0.000  -0.000   0.000  -0.000
 92       -0.000  -0.000   0.000  -0.000
 93       -0.000   0.000   0.000   0.000
 94       -0.000  -0.000   0.000  -0.000
 95       -0.000   0.000   0.000   0.000
 96       -0.000  -0.000   0.000  -0.000
 97       -0.000  -0.000   0.000  -0.000
 98       -0.000  -0.000   0.000  -0.000
 99        0.000   0.000   0.000   0.000
100       -0.000  -0.000   0.000  -0.000
101       -0.000  -0.000   0.000  -0.000
102       -0.000  -0.000   0.000  -0.000
103        0.000   0.000   0.000   0.000
104       -0.000  -0.000   0.000  -0.000
105       -0.000  -0.000   0.000  -0.000
106       -0.000  -0.000   0.000  -0.000
107       -0.000  -0.000   0.000  -0.000
108        0.000   0.000   0.000   0.000
109       -0.000  -0.000   0.000  -0.000
110       -0.000  -0.000   0.000  -0.000
111        0.000   0.000   0.000   0.000
112       -0.000  -0.000   0.000  -0.000
113       -0.000  -0.000   0.000  -0.000
114        0.000   0.000   0.000   0.000
115        0.000   0.000   0.000   0.000
116       -0.000  -0.000   0.000  -0.000
117       -0.000  -0.000   0.000  -0.000
118        0.000   0.000   0.000   0.000
119       -0.000  -0.000   0.000  -0.000
120        0.000   0.000   0.000   0.000
121       -0.000  -0.000   0.000  -0.000
122        0.000   0.000   0.000   0.000
123       -0.000  -0.000   0.000  -0.000
124        0.000   0.000   0.000   0.000
125        0.000   0.000   0.000   0.000
126       -0.000  -0.000   0.000  -0.000
127       -0.000  -0.000   0.000  -0.000
128        0.000   0.000   0.000   0.001
129       -0.000  -0.000   0.000  -0.000
130        0.000   0.000   0.000   0.000
131        0.000   0.000   0.000   0.000
132       -0.000  -0.000   0.000  -0.000
133       -0.000  -0.000   0.000  -0.000
134        0.000   0.000   0.000   0.000
135       -0.000  -0.000   0.000  -0.000
136        0.000   0.000   0.000   0.001
137       -0.000  -0.000   0.000  -0.000
138        0.000   0.000   0.000   0.000
139        0.000   0.000   0.000   0.000
140       -0.000  -0.000   0.000  -0.000
141       -0.000  -0.000   0.000  -0.000
142        0.000   0.000   0.000   0.000
143        0.000   0.000   0.000   0.000
144       -0.000  -0.000   0.000  -0.000
145       -0.000  -0.000   0.000  -0.000
146       -0.000   0.000   0.000   0.000
147       -0.000  -0.000   0.000  -0.000
148        0.000   0.000   0.000   0.000
149       -0.000  -0.000   0.000  -0.000
150       -0.000   0.000   0.000   0.000
151       -0.000  -0.000   0.000  -0.000
152        0.000   0.000   0.000   0.000
153       -0.000  -0.000   0.000  -0.000
154       -0.000   0.001   0.000   0.001
155        0.000   0.000   0.000   0.000
156       -0.000  -0.000   0.000  -0.000
157       -0.000  -0.000   0.000  -0.000
158       -0.000   0.001   0.000   0.001
159       -0.000  -0.000   0.000  -0.000
160        0.000   0.000   0.000   0.000
161       -0.000   0.000   0.000   0.000
162       -0.000  -0.000   0.000  -0.000
163       -0.000  -0.000   0.000  -0.000
164       -0.000   0.000   0.000   0.000
165        0.000   0.000   0.000   0.000
166       -0.000  -0.000   0.000  -0.000
167       -0.000  -0.000   0.000  -0.000
168        0.000   0.000   0.000   0.000
169       -0.000  -0.000   0.000  -0.000
170        0.000   0.002   0.000   0.002
171        0.000   0.000   0.000   0.000
172       -0.000  -0.000   0.000  -0.000
173       -0.000  -0.000   0.000  -0.000
174        0.000   0.002   0.000   0.002
175        0.000   0.000   0.000   0.000
176       -0.000  -0.000   0.000  -0.000
177        0.000   0.000   0.000   0.000
178        0.000   0.002   0.000   0.002
179       -0.000  -0.000   0.000  -0.000
180        0.000   0.000   0.000   0.000
181        0.000   0.000   0.000   0.000
182        0.000   0.002   0.000   0.002
183        0.000   0.000   0.000   0.000
184       -0.000  -0.000   0.000  -0.000
185        0.000   0.000   0.000   0.000
186       -0.000  -0.000   0.000  -0.000
187       -0.000  -0.000   0.000  -0.000
188       -0.000   0.000   0.000   0.000
189        0.000   0.000   0.000   0.000
190       -0.000  -0.000   0.000  -0.000
191        0.000   0.000   0.000   0.000
192       -0.000  -0.000   0.000  -0.000
193       -0.000   0.000   0.000   0.000
194       -0.000  -0.001   0.000  -0.001
195        0.000   0.000   0.000   0.000
196       -0.000  -0.000   0.000  -0.000
197       -0.000   0.000   0.000   0.000
198       -0.000  -0.001   0.000  -0.001
199        0.000   0.000   0.000   0.000
200       -0.000  -0.000   0.000  -0.000
201       -0.000   0.000   0.000   0.000
202       -0.000  -0.000   0.000  -0.001
203       -0.000  -0.000   0.000  -0.000
204        0.000   0.000   0.000   0.000
205       -0.000   0.000   0.000   0.000
206       -0.000  -0.000   0.000  -0.000
207       -0.000  -0.000   0.000  -0.000
208        0.000   0.000   0.000   0.000
209        0.003   0.022   0.000   0.025
210        0.000   0.000   0.000   0.000
211        0.000   0.000   0.000   0.000
212        0.000   0.000   0.000   0.000
213        0.000   0.000   0.000   0.000
214        0.000   0.000   0.000   0.000
215        0.000   0.000   0.000   0.000
216        0.000   0.000   0.000   0.000
217        0.000   0.000   0.000   0.000
218       -0.000  -0.000   0.000  -0.000
219        0.001   0.002   0.000   0.003
220       -0.000  -0.000   0.000  -0.000
221       -0.000  -0.000   0.000  -0.000
222       -0.000  -0.000   0.000  -0.000
223        0.001   0.002   0.000   0.003
224        0.000  -0.000   0.000  -0.000
225       -0.000  -0.000   0.000  -0.000
226       -0.000  -0.000   0.000  -0.000
227        0.001   0.003   0.000   0.004
228       -0.000  -0.000   0.000  -0.000
229       -0.000  -0.000   0.000  -0.000
230       -0.000  -0.000   0.000  -0.000
231        0.001   0.003   0.000   0.004
232        0.000  -0.000   0.000  -0.000
233       -0.000  -0.000   0.000  -0.000
234        0.000   0.000   0.000   0.000
235        0.000   0.000   0.000   0.000
236        0.000   0.000   0.000   0.000
237        0.000   0.000   0.000   0.000
238       -0.000  -0.000   0.000  -0.000
239        0.000   0.000   0.000   0.000
240       -0.000  -0.000   0.000  -0.000
241        0.000   0.000   0.000   0.000
242       -0.000  -0.000   0.000  -0.000
243        0.001   0.002   0.000   0.003
244        0.000   0.000   0.000   0.000
245       -0.000  -0.000   0.000  -0.000
246       -0.000  -0.000   0.000  -0.000
247        0.001   0.002   0.000   0.003
248       -0.000   0.000   0.000   0.000
249       -0.000  -0.000   0.000  -0.000
250       -0.000  -0.000   0.000  -0.000
251        0.002   0.003   0.000   0.005
252       -0.000  -0.000   0.000  -0.000
253        0.000   0.000   0.000   0.000
254       -0.000  -0.000   0.000  -0.000
255        0.002   0.003   0.000   0.005
256       -0.000  -0.000   0.000  -0.000
257       -0.000   0.000   0.000   0.000
258        0.014   0.980   0.000   0.993
------------------------------------------------
tot        0.030   1.079   0.573   1.681
 
    FORLOC:  cpu time    0.2527: real time    0.2539
    FORNL :  cpu time   16.5626: real time   16.5666
    STRESS:  cpu time   20.5519: real time   20.5799
    FORCOR:  cpu time    0.8526: real time    0.8532
    OFIELD:  cpu time    0.0022: real time    0.0023

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

         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)  -16.57647

 E6    (eV) :   -11.5901
 E8    (eV) :    -4.9864
 % E8        : 30.08
    FORVDW:  cpu time    3.2170: real time    3.2191

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   629.74165   629.74165   629.74165
  Ewald   16988.18242 21835.87907 22321.24359   308.23722    14.19771     5.71964
  Hartree 30556.42047 35113.11312 35756.60923   278.25859    13.93329     5.25500
  E(xc)   -3773.16179 -3771.85774 -3772.72767     0.07013     0.00032    -0.00026
  Local  -59287.15546-68679.09778-69840.23033  -586.34774   -28.12525   -10.84297
  n-local -1358.74324 -1361.78246 -1363.70528     0.00374     0.00253     0.03349
  augment  2127.71376  2120.35196  2133.70207    -0.03321     0.00259    -0.02834
  Kinetic 14124.79724 14121.10053 14142.72610     0.25942    -0.01161    -0.13350
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -7.53897    -7.71746    -7.68723    -0.07351     0.00159    -0.00051
  -------------------------------------------------------------------------------------
  Total       0.25608    -0.26910    -0.32786     0.37463     0.00118     0.00255
  in kB       0.06430    -0.06756    -0.08232     0.09406     0.00030     0.00064
  external pressure =       -0.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     6381.14
      direct lattice vectors                 reciprocal lattice vectors
    18.548100000  0.000000000  0.000000000     0.053913878  0.000000000  0.000000000
     0.000000000 18.548100000  0.000000000     0.000000000  0.053913878  0.000000000
     0.000000000  0.000000000 18.548100000     0.000000000  0.000000000  0.053913878

  length of vectors
    18.548100000 18.548100000 18.548100000     0.053913878  0.053913878  0.053913878


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.153E+01 -.555E+03 0.389E-01   -.153E+01 0.556E+03 -.387E-01   -.277E-03 -.446E-01 0.127E-03
   0.244E+01 0.549E+03 0.695E-01   -.244E+01 -.549E+03 -.696E-01   0.462E-03 0.409E-01 0.365E-03
   -.481E+01 0.116E+02 -.538E+03   0.481E+01 -.116E+02 0.538E+03   -.722E-03 -.300E-01 -.436E-01
   -.466E+01 0.115E+02 0.538E+03   0.466E+01 -.114E+02 -.538E+03   -.498E-03 -.299E-01 0.433E-01
   0.560E+03 -.449E+02 -.220E+00   -.560E+03 0.450E+02 0.220E+00   -.279E-01 -.122E+00 -.166E-03
   -.568E+03 -.339E+02 -.100E+00   0.568E+03 0.340E+02 0.993E-01   0.157E-01 -.110E+00 0.579E-03
   0.555E+03 0.777E+01 0.237E+00   -.555E+03 -.774E+01 -.237E+00   0.431E-01 -.253E-01 -.294E-03
   -.559E+03 0.641E+01 0.140E+00   0.559E+03 -.638E+01 -.139E+00   -.431E-01 -.257E-01 -.520E-03
   0.219E+01 -.521E+01 -.550E+03   -.219E+01 0.520E+01 0.550E+03   0.795E-03 0.116E-01 -.457E-01
   0.216E+01 -.518E+01 0.550E+03   -.216E+01 0.517E+01 -.550E+03   0.244E-04 0.114E-01 0.458E-01
   -.370E+01 -.567E+03 -.920E-01   0.370E+01 0.567E+03 0.918E-01   0.115E-02 -.377E-01 0.425E-03
   -.193E+02 0.316E+03 -.463E+00   0.193E+02 -.320E+03 0.464E+00   -.651E-01 0.408E+01 -.124E-02
   -.457E+02 0.360E+02 -.445E+02   0.480E+02 -.407E+02 0.467E+02   -.225E+01 0.471E+01 -.225E+01
   0.468E+02 -.385E+02 0.429E+02   -.491E+02 0.432E+02 -.452E+02   0.225E+01 -.471E+01 0.224E+01
   0.469E+02 -.386E+02 -.429E+02   -.491E+02 0.433E+02 0.451E+02   0.225E+01 -.471E+01 -.224E+01
   -.457E+02 0.360E+02 0.445E+02   0.480E+02 -.407E+02 -.467E+02   -.225E+01 0.471E+01 0.225E+01
   0.458E+02 0.358E+02 0.443E+02   -.480E+02 -.405E+02 -.465E+02   0.225E+01 0.471E+01 0.225E+01
   -.464E+02 -.376E+02 -.438E+02   0.487E+02 0.423E+02 0.461E+02   -.225E+01 -.471E+01 -.224E+01
   0.458E+02 0.358E+02 -.443E+02   -.481E+02 -.405E+02 0.465E+02   0.225E+01 0.471E+01 -.225E+01
   -.464E+02 -.376E+02 0.438E+02   0.487E+02 0.423E+02 -.461E+02   -.225E+01 -.471E+01 0.224E+01
   0.358E+02 -.445E+02 -.443E+02   -.406E+02 0.468E+02 0.465E+02   0.471E+01 -.226E+01 -.225E+01
   -.353E+02 0.440E+02 0.368E+02   0.400E+02 -.462E+02 -.390E+02   -.472E+01 0.225E+01 0.228E+01
   -.454E+02 -.449E+02 0.368E+02   0.477E+02 0.471E+02 -.416E+02   -.225E+01 -.225E+01 0.471E+01
   0.462E+02 0.449E+02 -.379E+02   -.484E+02 -.472E+02 0.426E+02   0.225E+01 0.226E+01 -.471E+01
   -.353E+02 0.439E+02 -.365E+02   0.400E+02 -.461E+02 0.388E+02   -.472E+01 0.225E+01 -.228E+01
   0.359E+02 -.445E+02 0.443E+02   -.406E+02 0.468E+02 -.465E+02   0.471E+01 -.226E+01 0.225E+01
   0.455E+02 -.447E+02 0.370E+02   -.478E+02 0.470E+02 -.417E+02   0.225E+01 -.225E+01 0.471E+01
   -.459E+02 0.451E+02 -.373E+02   0.482E+02 -.474E+02 0.420E+02   -.225E+01 0.226E+01 -.471E+01
   -.364E+02 -.443E+02 0.441E+02   0.411E+02 0.465E+02 -.463E+02   -.471E+01 -.226E+01 0.225E+01
   0.332E+02 0.450E+02 -.399E+02   -.379E+02 -.472E+02 0.421E+02   0.473E+01 0.225E+01 -.228E+01
   0.462E+02 0.449E+02 0.380E+02   -.484E+02 -.472E+02 -.427E+02   0.225E+01 0.226E+01 0.471E+01
   -.454E+02 -.449E+02 -.368E+02   0.477E+02 0.472E+02 0.416E+02   -.225E+01 -.225E+01 -.471E+01
   -.364E+02 -.442E+02 -.441E+02   0.411E+02 0.465E+02 0.463E+02   -.471E+01 -.226E+01 -.225E+01
   0.332E+02 0.450E+02 0.399E+02   -.380E+02 -.473E+02 -.422E+02   0.473E+01 0.225E+01 0.228E+01
   0.455E+02 -.448E+02 -.370E+02   -.478E+02 0.470E+02 0.417E+02   0.225E+01 -.225E+01 -.471E+01
   -.459E+02 0.451E+02 0.373E+02   0.482E+02 -.474E+02 -.420E+02   -.225E+01 0.226E+01 0.471E+01
   0.181E+02 0.149E+02 -.102E+03   -.215E+02 -.158E+02 0.107E+03   0.343E+01 0.933E+00 -.474E+01
   -.191E+02 -.122E+02 0.985E+02   0.226E+02 0.132E+02 -.103E+03   -.342E+01 -.935E+00 0.475E+01
   -.192E+02 -.122E+02 -.983E+02   0.226E+02 0.132E+02 0.103E+03   -.342E+01 -.935E+00 -.475E+01
   0.181E+02 0.149E+02 0.102E+03   -.215E+02 -.158E+02 -.107E+03   0.343E+01 0.933E+00 0.474E+01
   -.190E+02 0.151E+02 -.102E+03   0.224E+02 -.161E+02 0.107E+03   -.343E+01 0.933E+00 -.474E+01
   0.169E+02 -.123E+02 0.997E+02   -.203E+02 0.133E+02 -.104E+03   0.342E+01 -.934E+00 0.475E+01
   0.169E+02 -.123E+02 -.996E+02   -.203E+02 0.133E+02 0.104E+03   0.342E+01 -.934E+00 -.475E+01
   -.189E+02 0.151E+02 0.102E+03   0.224E+02 -.160E+02 -.107E+03   -.343E+01 0.933E+00 0.474E+01
   -.105E+03 0.174E+02 0.142E+02   0.110E+03 -.208E+02 -.151E+02   -.474E+01 0.343E+01 0.943E+00
   0.105E+03 -.228E+02 -.162E+02   -.110E+03 0.262E+02 0.171E+02   0.471E+01 -.346E+01 -.966E+00
   0.135E+02 -.104E+03 0.189E+02   -.144E+02 0.108E+03 -.224E+02   0.940E+00 -.473E+01 0.343E+01
   -.129E+02 0.103E+03 -.192E+02   0.138E+02 -.108E+03 0.226E+02   -.937E+00 0.474E+01 -.343E+01
   -.105E+03 0.174E+02 -.142E+02   0.110E+03 -.208E+02 0.152E+02   -.474E+01 0.343E+01 -.943E+00
   0.105E+03 -.228E+02 0.161E+02   -.110E+03 0.263E+02 -.171E+02   0.471E+01 -.346E+01 0.966E+00
   -.133E+02 -.104E+03 -.190E+02   0.142E+02 0.108E+03 0.224E+02   -.940E+00 -.473E+01 -.343E+01
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   -.115E+03 0.269E+03 0.477E+02   0.104E+03 -.272E+03 -.301E+02   0.110E+02 0.305E+01 -.177E+02
   -.277E+03 -.588E+02 -.119E+03   0.280E+03 0.413E+02 0.108E+03   -.307E+01 0.175E+02 0.108E+02
   0.280E+03 0.744E+01 0.128E+03   -.284E+03 0.103E+02 -.117E+03   0.326E+01 -.178E+02 -.109E+02
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   -.676E+02 0.676E+03 -.128E+01   0.692E+02 -.689E+03 0.130E+01   -.158E+01 0.124E+02 -.168E-01
 -----------------------------------------------------------------------------------------------
   0.218E+01 -.203E+02 0.616E-01   0.810E-12 0.909E-12 0.459E-12   -.218E+01 0.203E+02 -.611E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00005      2.30705      0.00000        -0.000298     -0.000685      0.000244
      0.00006     16.24274      0.00000        -0.000115      0.001764      0.000188
      9.27409      9.27507      2.30768         0.000259      0.000389     -0.001197
      9.27409      9.27507     16.24044         0.000360      0.000413      0.001107
      6.96943      0.00212      9.27406         0.006220     -0.001557      0.000056
     11.57861      0.00309      9.27406        -0.001496      0.003242     -0.000121
      6.96766      9.27534      0.00001         0.001777      0.000728     -0.000144
     11.58056      9.27530      0.00001        -0.001702      0.000951     -0.000137
      0.00005      0.00051      2.30642         0.000221      0.000678     -0.001531
      0.00006      0.00051     16.24169        -0.000102      0.000488      0.001581
      9.27404      2.31060      9.27405         0.000166     -0.000519      0.000213
      9.27483     16.12468      9.27405         0.003934     -0.003679      0.000040
     14.31521      2.00194      5.04122         0.000558      0.002018      0.000694
      4.22967     16.54944     13.51209        -0.001201     -0.001447     -0.001771
      4.22969     16.54944      5.03601        -0.001234     -0.001340      0.001779
     14.31525      2.00197     13.50687         0.000444      0.002152     -0.000664
      4.23295      2.00195     13.50689        -0.000452      0.002091     -0.000679
     14.31853     16.54961      5.03594         0.001213     -0.000960      0.001523
      4.23294      2.00197      5.04124        -0.000535      0.002048      0.000584
     14.31854     16.54961     13.51215         0.001132     -0.001201     -0.001477
     11.27593      5.04260      5.04106         0.001568      0.001396      0.000829
      7.26981     13.51082     13.50344        -0.002347     -0.002392     -0.001839
     14.31538      5.04137      2.00138         0.000515      0.000775      0.001204
      4.23223     13.50543     16.54700        -0.000688     -0.000652     -0.001613
      7.26974     13.51073      5.04484        -0.002714     -0.002462      0.001900
     11.27591      5.04257     13.50708         0.001616      0.001445     -0.000769
      4.23279      5.04138      2.00138        -0.000503      0.000728      0.001326
     14.31609     13.50549     16.54699         0.000853     -0.000582     -0.001585
      7.27222      5.04262     13.50702        -0.001654      0.001365     -0.000795
     11.27767     13.51167      5.04362         0.000850     -0.000515      0.001397
      4.23227     13.50543      2.00112        -0.000655     -0.000617      0.001616
     14.31542      5.04139     16.54672         0.000436      0.000799     -0.001144
      7.27222      5.04263      5.04109        -0.001598      0.001379      0.000884
     11.27768     13.51166     13.50448         0.000919     -0.000581     -0.001401
      4.23278      5.04138     16.54672        -0.000514      0.000809     -0.001205
     14.31610     13.50547      2.00112         0.000846     -0.000520      0.001706
     10.28810      6.84538      4.06846         0.002239      0.002243     -0.001788
      8.25863     11.70373     14.47680        -0.002402     -0.002281      0.001307
      8.25863     11.70373      4.07133        -0.002252     -0.002200     -0.000962
     10.28811      6.84536     14.47966         0.002251      0.002285      0.001854
      8.26004      6.84539      4.06849        -0.002251      0.002286     -0.001877
     10.28946     11.70375     14.47700         0.002276     -0.001892      0.001338
     10.28946     11.70375      4.07110         0.001970     -0.001781     -0.000931
      8.26006      6.84536     14.47964        -0.002251      0.002269      0.001877
     13.34267      1.01678      6.84461        -0.000965      0.003942      0.003438
      5.21489     17.55091     11.71607         0.012290      0.002817      0.003240
     16.11774      4.06829      1.01341         0.001859     -0.001864      0.002151
      2.42801     14.48020     17.53638        -0.001996      0.002235     -0.002078
     13.34267      1.01679     11.70350        -0.000908      0.003928     -0.003409
      5.21473     17.55085      6.83214         0.012015      0.002746     -0.002894
      2.43043      4.06830     17.53469        -0.001785     -0.001807     -0.002131
     16.12021     14.48022      1.01172         0.001820      0.002259      0.002150
      5.20541      1.01677      6.84460         0.000565      0.003422      0.003175
     13.33394     17.55165     11.71635        -0.004945      0.005810      0.006468
      2.42800     14.48020      1.01174        -0.001973      0.002092      0.002067
     16.11781      4.06832     17.53467         0.001801     -0.001773     -0.002079
      5.20541      1.01678     11.70349         0.000369      0.003281     -0.003122
     13.33391     17.55166      6.83177        -0.005138      0.005835     -0.006605
      2.43043      4.06830      1.01342        -0.001783     -0.001685      0.002007
     16.12020     14.48023     17.53638         0.001853      0.002418     -0.002299
     16.11814      1.01351      4.06801         0.001583      0.002066     -0.002511
      2.42935     17.53351     14.48051        -0.001526     -0.001231      0.002161
      2.42935     17.53352      4.06760        -0.001591     -0.001349     -0.002228
     16.11814      1.01352     14.48010         0.001581      0.002064      0.002570
      2.43003      1.01352     14.48009        -0.001622      0.002033      0.002538
     16.11885     17.53353      4.06758         0.001635     -0.001100     -0.002097
      2.43004      1.01352      4.06801        -0.001527      0.002101     -0.002437
     16.11885     17.53354     14.48052         0.001640     -0.001257      0.002240
     10.28790      4.07065      6.84328         0.001359     -0.001035      0.001535
      8.23308     14.45053     11.65812        -0.004996     -0.006306     -0.006486
     13.34236      6.84492      1.01331        -0.002546      0.002262      0.001782
      5.20642     11.70495     17.53432         0.002616     -0.000880     -0.001360
     10.28790      4.07066     11.70484         0.001365     -0.001042     -0.001522
      8.23328     14.45099      6.88921        -0.004107     -0.005979      0.005445
      5.20582      6.84492      1.01330         0.002470      0.002304      0.001758
     13.34177     11.70493     17.53440        -0.002474     -0.000800     -0.001314
      8.26019      4.07058     11.70474        -0.001655     -0.001830     -0.002284
     10.31487     14.45181      6.89279         0.008211     -0.000005      0.010236
      5.20643     11.70496      1.01379         0.002590     -0.000927      0.001397
     13.34236      6.84493     17.53481        -0.002468      0.002201     -0.001755
      8.26020      4.07057      6.84334        -0.001658     -0.001865      0.002288
     10.31466     14.45201     11.65548         0.007846      0.000195     -0.009983
     13.34178     11.70493      1.01372        -0.002572     -0.000813      0.001379
      5.20579      6.84497     17.53478         0.002424      0.002278     -0.001740
      7.83750     12.94012      9.24262        -0.011214     -0.017691     -0.000369
      7.06813     11.61596      8.31322        -0.025833     -0.009213     -0.000359
      6.04913     12.76786      9.23494        -0.009202      0.001913     -0.000462
      7.06536     11.57313     10.10419        -0.026793     -0.010460     -0.001592
     12.73624      5.19353      3.46168        -0.003057      0.002213     -0.002943
      5.81082     13.35576     15.08529         0.002585     -0.002440      0.003369
      5.81080     13.35572      3.46289         0.002619     -0.002440     -0.003458
     12.73625      5.19354     15.08644        -0.003165      0.002037      0.002990
      5.81192      5.19353      3.46169         0.003285      0.002232     -0.002551
     12.73712     13.35616     15.08563        -0.003020     -0.001180      0.002905
      5.81192      5.19353     15.08642         0.003129      0.002172      0.002766
     12.73712     13.35616      3.46247        -0.003050     -0.000991     -0.002703
     12.73664      3.46356      5.19245        -0.003415     -0.003024      0.001643
      5.80779     15.08827     13.35799         0.001646      0.001889     -0.000690
     14.46683      3.46251      3.46208         0.001440     -0.002860     -0.003136
      4.07928     15.08570     15.08833        -0.001405      0.003430      0.001483
      5.80779     15.08827      5.19012         0.001455      0.001791      0.000574
     12.73665      3.46357     13.35566        -0.003338     -0.002836     -0.001444
      4.08134      3.46251     15.08603        -0.000845     -0.002698      0.002853
     14.46880     15.08588      3.45973         0.002066      0.003926     -0.002052
      5.81155      3.46354      5.19247         0.003134     -0.002744      0.001575
     12.73994     15.08897     13.35824        -0.001512      0.003531      0.000720
      4.07927     15.08568      3.45980        -0.001496      0.003236     -0.001558
     14.46686      3.46254     15.08602         0.001194     -0.003171      0.002994
      5.81155      3.46354     13.35564         0.003004     -0.003204     -0.001770
     12.73991     15.08899      5.18984        -0.001654      0.003775     -0.000708
      4.08134      3.46252      3.46208        -0.001204     -0.003045     -0.002774
     14.46879     15.08589     15.08838         0.002291      0.003920      0.001877
     13.88383      2.90500      4.60980         0.003083      0.004079      0.003173
      4.66155     15.64582     13.94182        -0.005165     -0.003219     -0.003908
      4.66154     15.64580      4.60630        -0.005153     -0.003245      0.003915
     13.88385      2.90502     13.93830         0.003251      0.004133     -0.003136
      4.66436      2.90500     13.93831        -0.003347      0.003854     -0.003089
     13.88644     15.64616      4.60610         0.005645     -0.003331      0.003241
      4.66435      2.90501      4.60980        -0.003061      0.003799      0.003349
     13.88645     15.64615     13.94199         0.005807     -0.003005     -0.003407
     12.17861      4.61074      4.60947         0.003925      0.003521      0.003271
      6.36754     13.94023     13.93799        -0.004985     -0.005461     -0.004019
     13.88377      4.61003      2.90433         0.002884      0.003465      0.003658
      4.66313     13.93793     15.64422        -0.003578     -0.002990     -0.004686
      6.36750     13.94016      4.61022        -0.004865     -0.005581      0.004206
     12.17861      4.61074     13.93866         0.003917      0.003305     -0.003483
      4.66439      4.61004      2.90434        -0.002722      0.003439      0.003370
     13.88501     13.93812     15.64436         0.002987     -0.003034     -0.005113
      6.36956      4.61073     13.93863        -0.003756      0.003407     -0.003603
     12.18013     13.94104      4.60948         0.004077     -0.004955      0.003953
      4.66314     13.93792      2.90392        -0.003450     -0.003225      0.004720
     13.88379      4.61005     15.64378         0.002984      0.003203     -0.003570
      6.36956      4.61074      4.60949        -0.003914      0.003255      0.003328
     12.18015     13.94102     13.93861         0.004068     -0.004656     -0.004247
      4.66439      4.61004     15.64377        -0.002820      0.003209     -0.003494
     13.88502     13.93811      2.90375         0.002947     -0.003265      0.004922
     12.10010      6.34812      2.82560        -0.001854      0.005607     -0.001574
      6.44774     12.20113     15.72099         0.001004     -0.006014      0.000568
      6.44773     12.20111      2.82715         0.000923     -0.005743     -0.000126
     12.10011      6.34813     15.72252        -0.001782      0.005214      0.001557
      6.44806      6.34813      2.82561         0.001645      0.005588     -0.001692
     12.10028     12.20137     15.72123        -0.000983     -0.005468      0.000487
     12.10028     12.20137      2.82688        -0.001005     -0.005495     -0.000644
      6.44805      6.34814     15.72250         0.001710      0.005362      0.001312
     12.10013      2.82804      6.34758        -0.001439      0.000064      0.006122
      6.44299     15.72472     12.20318         0.002413     -0.001931     -0.006539
     15.62140      2.82617      2.82594         0.005311     -0.000717     -0.001438
      2.92485     15.72161     15.72397        -0.004005      0.001535      0.000857
     12.10013      2.82806     12.20053        -0.001052     -0.000223     -0.005862
      6.44304     15.72487      6.34479         0.002631     -0.001633      0.006271
      2.92678      2.82618     15.72217        -0.005262     -0.001056      0.001190
     15.62333     15.72167      2.82413         0.004425      0.001401     -0.001027
      6.44802      2.82798      6.34762         0.000955     -0.001318      0.006560
     12.10489     15.72603     12.20356        -0.000203      0.002684     -0.004296
      2.92485     15.72160      2.82415        -0.004300      0.001453     -0.000723
     15.62143      2.82620     15.72215         0.005482     -0.000944      0.001782
      6.44802      2.82797     12.20048         0.000840     -0.000754     -0.006313
     12.10484     15.72605      6.34451        -0.000043      0.002799      0.004183
      2.92678      2.82618      2.82594        -0.005343     -0.000739     -0.001387
     15.62333     15.72168     15.72397         0.004328      0.001298      0.000917
     10.92264      7.01192      3.20808        -0.001090      0.004603     -0.002502
      7.62515     11.53735     15.33810         0.000783     -0.003220      0.001056
      7.62514     11.53734      3.21005         0.000617     -0.003820     -0.001734
     10.92265      7.01192     15.34004        -0.001387      0.004593      0.002271
      7.62552      7.01193      3.20809         0.000953      0.004258     -0.002027
     10.92290     11.53753     15.33834        -0.001124     -0.003169      0.001557
     10.92289     11.53754      3.20977        -0.000643     -0.003460     -0.002285
      7.62552      7.01192     15.34002         0.001074      0.004674      0.002459
     12.48250      1.65125      7.01180        -0.001703      0.000398      0.004459
      6.06919     16.90936     11.54477         0.009965      0.002393     -0.002901
     16.28508      3.20842      1.64841         0.003918     -0.001986     -0.001463
      2.26118     15.34009     16.90134        -0.003448      0.002853      0.000569
     12.48250      1.65126     11.53632        -0.001823      0.000536     -0.004760
      6.06908     16.90936      7.00340         0.009862      0.002199      0.002872
      2.26310      3.20843     16.89969        -0.003749     -0.002003      0.001540
     16.28701     15.34011      1.64677         0.003331      0.003001     -0.000484
      6.06566      1.65113      7.01180         0.001774     -0.001062      0.004693
     12.47911     16.91094     11.54586        -0.004099      0.006392     -0.000094
      2.26117     15.34008      1.64679        -0.003369      0.002842     -0.000680
     16.28512      3.20844     16.89968         0.003668     -0.001964      0.001426
      6.06566      1.65113     11.53630         0.001998     -0.001099     -0.004873
     12.47905     16.91097      7.00221        -0.004138      0.006560      0.000246
      2.26310      3.20843      1.64841        -0.003837     -0.002423     -0.001272
     16.28701     15.34012     16.90132         0.003505      0.002480      0.001112
     16.28524      1.64871      3.20821         0.003679     -0.000917     -0.002760
      2.26201     16.89924     15.34089        -0.003412      0.001409      0.003019
      2.26200     16.89923      3.20723        -0.003162      0.001382     -0.002735
     16.28525      1.64872     15.33990         0.003486     -0.001131      0.002455
      2.26293      1.64872     15.33989        -0.003227     -0.000959      0.002797
     16.28621     16.89927      3.20720         0.003213      0.001419     -0.002707
      2.26294      1.64873      3.20822        -0.003826     -0.001361     -0.003184
     16.28621     16.89927     15.34090         0.003528      0.001902      0.002581
     10.92246      3.21056      7.01084        -0.001593     -0.001244      0.003015
      7.61103     15.32649     11.53476        -0.001308     -0.006217     -0.008870
     12.48232      7.01201      1.64817        -0.002545      0.004617     -0.001348
      6.06614     11.53785     16.89902         0.002882     -0.003818      0.001689
     10.92246      3.21057     11.53728        -0.001642     -0.001281     -0.003140
      7.61131     15.32692      7.01288        -0.001256     -0.005583      0.008608
      6.06585      7.01202      1.64817         0.002504      0.004516     -0.001053
     12.48203     11.53789     16.89912        -0.003245     -0.003222      0.001348
      7.62565      3.21045     11.53715         0.001279     -0.002067     -0.003514
     10.93661     15.32846      7.01331         0.002696      0.002383      0.005882
      6.06613     11.53784      1.64911         0.003222     -0.003649     -0.001466
     12.48232      7.01201     16.89995        -0.002557      0.004889      0.001574
      7.62566      3.21044      7.01094         0.001244     -0.001910      0.003482
     10.93657     15.32853     11.53484         0.002743      0.002915     -0.005361
     12.48203     11.53789      1.64899        -0.003290     -0.003296     -0.001494
      6.06583      7.01205     16.89992         0.002470      0.004511      0.001222
      7.00050     12.22394      9.22368        -0.016061     -0.010297      0.001471
     10.63202      7.98018      2.31771        -0.001016      0.004039     -0.001297
      7.91626     10.56971     16.22917         0.001246     -0.002887      0.001066
      7.91625     10.56969      2.31897         0.001067     -0.002591     -0.000801
     10.63202      7.98018     16.23040        -0.000956      0.003978      0.001608
      7.91615      7.98018      2.31773         0.001191      0.004117     -0.001512
     10.63190     10.56976     16.22929        -0.000882     -0.002920      0.001041
     10.63190     10.56976      2.31882        -0.001158     -0.002956     -0.001226
      7.91615      7.98018     16.23038         0.001264      0.004191      0.001458
     11.59117      1.36107      7.97977        -0.001309      0.000759      0.003961
      6.95921     17.19491     10.57282         0.007924     -0.001134     -0.003494
     17.25332      2.31790      1.35777         0.003679     -0.001457     -0.000927
      1.29385     16.23157     17.19148        -0.003175      0.002162      0.000975
     11.59118      1.36109     10.56834        -0.001557      0.000684     -0.004163
      6.95912     17.19494      7.97530         0.008333     -0.001097      0.003585
      1.29487      2.31790     17.19033        -0.003846     -0.001391      0.001287
     17.25436     16.23157      1.35663         0.003392      0.002189     -0.001395
      6.95696      1.36072      7.97980         0.001339     -0.001472      0.003532
     11.58877     17.19772     10.57451        -0.000909      0.005658     -0.001149
      1.29385     16.23157      1.35664        -0.003129      0.001832     -0.001000
     17.25333      2.31790     17.19033         0.003876     -0.001671      0.001177
      6.95696      1.36072     10.56830         0.001672     -0.001260     -0.003482
     11.58876     17.19768      7.97362        -0.001191      0.005477      0.001402
      1.29487      2.31789      1.35777        -0.003463     -0.001326     -0.001249
     17.25437     16.23157     17.19147         0.003113      0.002217      0.001012
     17.25341      1.35813      2.31762         0.003679     -0.000740     -0.001788
      1.29424     17.19092     16.23148        -0.003448      0.001732      0.001866
      1.29424     17.19091      2.31664        -0.003808      0.001811     -0.001882
     17.25341      1.35812     16.23049         0.003500     -0.000674      0.001829
      1.29478      1.35813     16.23049        -0.003653     -0.000752      0.001635
     17.25399     17.19092      2.31662         0.003529      0.001652     -0.001846
      1.29478      1.35813      2.31761        -0.003285     -0.000780     -0.001662
     17.25400     17.19092     16.23148         0.003275      0.001644      0.001769
     10.63142      2.32060      7.97948        -0.000924      0.000021      0.003294
      7.90287     16.22273     10.57643         0.002033     -0.006687     -0.006731
     11.59180      7.98030      1.35776        -0.001580      0.003917     -0.001182
      6.95699     10.56996     17.18980         0.002227     -0.002935      0.001285
     10.63142      2.32061     10.56863        -0.000794      0.000223     -0.002962
      7.90308     16.22301      7.97136         0.002549     -0.006183      0.006729
      6.95637      7.98031      1.35777         0.001907      0.004120     -0.001321
     11.59125     10.56993     17.18984        -0.002023     -0.003230      0.001408
      7.91665      2.32042     10.56854         0.001106     -0.001474     -0.003258
     10.64488     16.22704      7.96971         0.001317      0.003309      0.003309
      6.95699     10.56996      1.35833         0.002206     -0.003290     -0.001262
     11.59180      7.98030     17.19036        -0.001825      0.003900      0.001072
      7.91665      2.32041      7.97956         0.001222     -0.001366      0.003090
     10.64480     16.22721     10.57852         0.000866      0.003900     -0.003360
     11.59124     10.56993      1.35826        -0.001812     -0.002851     -0.001144
      6.95636      7.98033     17.19033         0.001878      0.003977      0.001089
      9.34213     14.21368      9.27524         0.023380     -0.018310      0.000893
 -----------------------------------------------------------------------------------
    total drift:                                0.000086      0.000946      0.000515


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1840.61076787 eV

  energy  without entropy=    -1840.61076787  energy(sigma->0) =    -1840.61076787
 


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


    POTLOK:  cpu time    0.7922: real time    0.7924


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


 stress matrix after NEB project (eV)
      0.25608      0.37463      0.00255
      0.37463     -0.26910      0.00118
      0.00255      0.00118     -0.32786
  FORCES: max atom, RMS     0.029710    0.006272
  FORCE total and by dimension    0.100740    0.026793
  Stress total and by dimension    0.725389    0.374628
 writing wavefunctions
     LOOP+:  cpu time  153.1340: real time  153.3647
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.510   0.637   8.395   9.542
  2        0.512   0.640   8.396   9.548
  3        0.510   0.637   8.395   9.542
  4        0.510   0.637   8.395   9.542
  5        0.510   0.637   8.391   9.537
  6        0.510   0.637   8.391   9.538
  7        0.510   0.637   8.395   9.541
  8        0.510   0.637   8.395   9.542
  9        0.510   0.638   8.395   9.544
 10        0.510   0.638   8.395   9.544
 11        0.511   0.638   8.395   9.544
 12        0.502   0.731   8.244   9.476
 13        0.651   0.046   0.000   0.697
 14        0.651   0.046   0.000   0.697
 15        0.651   0.046   0.000   0.697
 16        0.651   0.046   0.000   0.697
 17        0.651   0.046   0.000   0.697
 18        0.651   0.046   0.000   0.697
 19        0.651   0.046   0.000   0.697
 20        0.651   0.046   0.000   0.697
 21        0.651   0.046   0.000   0.697
 22        0.651   0.046   0.000   0.696
 23        0.651   0.046   0.000   0.697
 24        0.651   0.046   0.000   0.697
 25        0.651   0.046   0.000   0.696
 26        0.651   0.046   0.000   0.697
 27        0.651   0.046   0.000   0.697
 28        0.651   0.046   0.000   0.697
 29        0.651   0.046   0.000   0.697
 30        0.651   0.046   0.000   0.696
 31        0.651   0.046   0.000   0.697
 32        0.651   0.046   0.000   0.697
 33        0.651   0.046   0.000   0.697
 34        0.651   0.046   0.000   0.696
 35        0.651   0.046   0.000   0.697
 36        0.651   0.046   0.000   0.697
 37        0.648   0.048   0.000   0.696
 38        0.648   0.048   0.000   0.696
 39        0.648   0.048   0.000   0.696
 40        0.648   0.048   0.000   0.696
 41        0.648   0.048   0.000   0.696
 42        0.648   0.048   0.000   0.696
 43        0.648   0.048   0.000   0.696
 44        0.648   0.048   0.000   0.696
 45        0.648   0.048   0.000   0.696
 46        0.648   0.048   0.000   0.696
 47        0.648   0.048   0.000   0.696
 48        0.648   0.048   0.000   0.696
 49        0.648   0.048   0.000   0.696
 50        0.648   0.048   0.000   0.696
 51        0.648   0.048   0.000   0.696
 52        0.648   0.048   0.000   0.696
 53        0.648   0.048   0.000   0.696
 54        0.648   0.048   0.000   0.697
 55        0.648   0.048   0.000   0.696
 56        0.648   0.048   0.000   0.696
 57        0.648   0.048   0.000   0.696
 58        0.648   0.048   0.000   0.697
 59        0.648   0.048   0.000   0.696
 60        0.648   0.048   0.000   0.696
 61        0.648   0.048   0.000   0.696
 62        0.648   0.048   0.000   0.696
 63        0.648   0.048   0.000   0.696
 64        0.648   0.048   0.000   0.696
 65        0.648   0.048   0.000   0.696
 66        0.648   0.048   0.000   0.696
 67        0.648   0.048   0.000   0.696
 68        0.648   0.048   0.000   0.696
 69        0.648   0.048   0.000   0.696
 70        0.643   0.049   0.000   0.692
 71        0.648   0.048   0.000   0.696
 72        0.648   0.048   0.000   0.696
 73        0.648   0.048   0.000   0.696
 74        0.643   0.049   0.000   0.692
 75        0.648   0.048   0.000   0.696
 76        0.648   0.048   0.000   0.696
 77        0.648   0.048   0.000   0.696
 78        0.642   0.049   0.000   0.692
 79        0.648   0.048   0.000   0.696
 80        0.648   0.048   0.000   0.696
 81        0.648   0.048   0.000   0.696
 82        0.642   0.049   0.000   0.692
 83        0.648   0.048   0.000   0.696
 84        0.648   0.048   0.000   0.696
 85        0.625   0.047   0.000   0.672
 86        0.641   0.043   0.000   0.684
 87        0.640   0.044   0.000   0.684
 88        0.641   0.043   0.000   0.684
 89        0.860   1.769   0.000   2.629
 90        0.860   1.769   0.000   2.629
 91        0.860   1.769   0.000   2.629
 92        0.860   1.769   0.000   2.629
 93        0.860   1.769   0.000   2.629
 94        0.860   1.769   0.000   2.629
 95        0.860   1.769   0.000   2.629
 96        0.860   1.769   0.000   2.629
 97        0.860   1.770   0.000   2.629
 98        0.860   1.770   0.000   2.630
 99        0.860   1.769   0.000   2.629
100        0.860   1.770   0.000   2.630
101        0.860   1.770   0.000   2.630
102        0.860   1.770   0.000   2.629
103        0.860   1.769   0.000   2.629
104        0.860   1.770   0.000   2.630
105        0.860   1.770   0.000   2.629
106        0.860   1.770   0.000   2.630
107        0.860   1.770   0.000   2.630
108        0.860   1.769   0.000   2.629
109        0.860   1.770   0.000   2.629
110        0.860   1.770   0.000   2.630
111        0.860   1.769   0.000   2.629
112        0.860   1.770   0.000   2.630
113        0.864   1.780   0.000   2.644
114        0.865   1.780   0.000   2.645
115        0.865   1.780   0.000   2.645
116        0.864   1.779   0.000   2.644
117        0.864   1.779   0.000   2.644
118        0.865   1.780   0.000   2.645
119        0.864   1.779   0.000   2.644
120        0.865   1.780   0.000   2.645
121        0.864   1.780   0.000   2.644
122        0.865   1.779   0.000   2.644
123        0.864   1.779   0.000   2.644
124        0.864   1.779   0.000   2.644
125        0.865   1.779   0.000   2.644
126        0.864   1.780   0.000   2.644
127        0.864   1.779   0.000   2.644
128        0.864   1.779   0.000   2.644
129        0.864   1.779   0.000   2.644
130        0.865   1.779   0.000   2.644
131        0.864   1.779   0.000   2.644
132        0.864   1.779   0.000   2.644
133        0.864   1.779   0.000   2.644
134        0.865   1.779   0.000   2.644
135        0.864   1.779   0.000   2.644
136        0.864   1.779   0.000   2.644
137        0.859   1.797   0.000   2.656
138        0.859   1.797   0.000   2.656
139        0.859   1.797   0.000   2.656
140        0.859   1.797   0.000   2.656
141        0.859   1.797   0.000   2.656
142        0.859   1.797   0.000   2.656
143        0.859   1.797   0.000   2.656
144        0.859   1.797   0.000   2.656
145        0.859   1.796   0.000   2.656
146        0.859   1.796   0.000   2.656
147        0.859   1.797   0.000   2.656
148        0.859   1.797   0.000   2.657
149        0.859   1.796   0.000   2.656
150        0.859   1.796   0.000   2.656
151        0.859   1.797   0.000   2.656
152        0.859   1.797   0.000   2.657
153        0.859   1.796   0.000   2.656
154        0.859   1.796   0.000   2.655
155        0.859   1.797   0.000   2.657
156        0.859   1.797   0.000   2.656
157        0.859   1.796   0.000   2.656
158        0.859   1.796   0.000   2.655
159        0.859   1.797   0.000   2.656
160        0.859   1.797   0.000   2.657
161        0.865   1.778   0.000   2.642
162        0.865   1.777   0.000   2.642
163        0.865   1.777   0.000   2.642
164        0.865   1.778   0.000   2.642
165        0.865   1.778   0.000   2.642
166        0.865   1.777   0.000   2.642
167        0.865   1.777   0.000   2.642
168        0.865   1.778   0.000   2.642
169        0.865   1.778   0.000   2.643
170        0.865   1.775   0.000   2.639
171        0.865   1.778   0.000   2.642
172        0.865   1.778   0.000   2.643
173        0.865   1.778   0.000   2.643
174        0.865   1.775   0.000   2.639
175        0.865   1.778   0.000   2.642
176        0.865   1.778   0.000   2.643
177        0.865   1.778   0.000   2.642
178        0.865   1.775   0.000   2.640
179        0.865   1.778   0.000   2.643
180        0.865   1.778   0.000   2.642
181        0.865   1.778   0.000   2.642
182        0.865   1.775   0.000   2.640
183        0.865   1.778   0.000   2.642
184        0.865   1.778   0.000   2.643
185        0.865   1.778   0.000   2.642
186        0.865   1.778   0.000   2.643
187        0.865   1.778   0.000   2.643
188        0.865   1.778   0.000   2.642
189        0.865   1.778   0.000   2.642
190        0.865   1.778   0.000   2.643
191        0.865   1.778   0.000   2.642
192        0.865   1.778   0.000   2.643
193        0.865   1.778   0.000   2.642
194        0.868   1.778   0.000   2.645
195        0.865   1.778   0.000   2.642
196        0.865   1.778   0.000   2.642
197        0.865   1.778   0.000   2.642
198        0.868   1.778   0.000   2.645
199        0.865   1.778   0.000   2.642
200        0.865   1.778   0.000   2.642
201        0.865   1.777   0.000   2.642
202        0.868   1.777   0.000   2.645
203        0.865   1.778   0.000   2.642
204        0.865   1.778   0.000   2.642
205        0.865   1.777   0.000   2.642
206        0.868   1.777   0.000   2.645
207        0.865   1.778   0.000   2.642
208        0.865   1.778   0.000   2.642
209        0.842   1.804   0.000   2.645
210        1.233   2.632   0.000   3.866
211        1.233   2.632   0.000   3.866
212        1.233   2.632   0.000   3.866
213        1.233   2.632   0.000   3.866
214        1.233   2.632   0.000   3.866
215        1.233   2.632   0.000   3.866
216        1.233   2.632   0.000   3.866
217        1.233   2.632   0.000   3.866
218        1.233   2.633   0.000   3.866
219        1.232   2.634   0.000   3.866
220        1.233   2.632   0.000   3.866
221        1.233   2.633   0.000   3.866
222        1.233   2.633   0.000   3.866
223        1.232   2.634   0.000   3.866
224        1.233   2.632   0.000   3.866
225        1.233   2.633   0.000   3.866
226        1.233   2.633   0.000   3.866
227        1.233   2.634   0.000   3.867
228        1.233   2.633   0.000   3.866
229        1.233   2.632   0.000   3.866
230        1.233   2.633   0.000   3.866
231        1.233   2.634   0.000   3.867
232        1.233   2.632   0.000   3.866
233        1.233   2.633   0.000   3.866
234        1.233   2.632   0.000   3.866
235        1.233   2.633   0.000   3.866
236        1.233   2.633   0.000   3.866
237        1.233   2.632   0.000   3.866
238        1.233   2.632   0.000   3.866
239        1.233   2.633   0.000   3.866
240        1.233   2.632   0.000   3.866
241        1.233   2.633   0.000   3.866
242        1.233   2.633   0.000   3.866
243        1.233   2.635   0.000   3.868
244        1.233   2.632   0.000   3.866
245        1.233   2.632   0.000   3.866
246        1.233   2.633   0.000   3.866
247        1.233   2.635   0.000   3.868
248        1.233   2.632   0.000   3.866
249        1.233   2.632   0.000   3.866
250        1.233   2.633   0.000   3.866
251        1.233   2.635   0.000   3.868
252        1.233   2.632   0.000   3.866
253        1.233   2.632   0.000   3.866
254        1.233   2.633   0.000   3.866
255        1.233   2.635   0.000   3.868
256        1.233   2.632   0.000   3.866
257        1.233   2.632   0.000   3.866
258        1.599   3.163   0.000   4.762
------------------------------------------------
tot      220.538 356.289 100.580 677.407
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.000   0.000
  2        0.000   0.000   0.000   0.000
  3       -0.000   0.000   0.000   0.000
  4       -0.000   0.000   0.000   0.000
  5        0.001   0.000   0.017   0.018
  6        0.001   0.000   0.019   0.019
  7        0.000   0.000   0.000   0.000
  8        0.000   0.000  -0.000  -0.000
  9       -0.000  -0.000   0.000   0.000
 10       -0.000  -0.000   0.000   0.000
 11       -0.000  -0.000   0.000  -0.000
 12       -0.000   0.042   0.537   0.579
 13        0.000  -0.000   0.000  -0.000
 14       -0.000   0.000   0.000  -0.000
 15       -0.000   0.000   0.000  -0.000
 16        0.000  -0.000   0.000  -0.000
 17        0.000  -0.000   0.000  -0.000
 18       -0.000   0.000   0.000  -0.000
 19        0.000  -0.000   0.000  -0.000
 20       -0.000   0.000   0.000  -0.000
 21       -0.000  -0.000   0.000  -0.000
 22       -0.000   0.000   0.000  -0.000
 23        0.000  -0.000   0.000  -0.000
 24       -0.000   0.000   0.000  -0.000
 25       -0.000   0.000   0.000  -0.000
 26       -0.000  -0.000   0.000  -0.000
 27        0.000  -0.000   0.000   0.000
 28       -0.000   0.000   0.000  -0.000
 29       -0.000  -0.000   0.000  -0.000
 30       -0.000   0.000   0.000  -0.000
 31       -0.000   0.000   0.000  -0.000
 32        0.000  -0.000   0.000  -0.000
 33       -0.000  -0.000   0.000  -0.000
 34       -0.000   0.000   0.000  -0.000
 35        0.000  -0.000   0.000   0.000
 36       -0.000   0.000   0.000  -0.000
 37       -0.000   0.000   0.000  -0.000
 38        0.000  -0.000   0.000   0.000
 39        0.000  -0.000   0.000  -0.000
 40       -0.000   0.000   0.000  -0.000
 41       -0.000   0.000   0.000  -0.000
 42        0.000  -0.000   0.000   0.000
 43        0.000  -0.000   0.000   0.000
 44       -0.000   0.000   0.000  -0.000
 45        0.000  -0.000   0.000   0.000
 46        0.000   0.000   0.000   0.000
 47       -0.000   0.000   0.000   0.000
 48        0.000  -0.000   0.000   0.000
 49        0.000  -0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51       -0.000   0.000   0.000  -0.000
 52        0.000  -0.000   0.000   0.000
 53       -0.000   0.000   0.000   0.000
 54        0.000   0.000   0.000   0.000
 55        0.000  -0.000   0.000   0.000
 56       -0.000   0.000   0.000   0.000
 57       -0.000   0.000   0.000   0.000
 58        0.000   0.000   0.000   0.000
 59       -0.000   0.000   0.000  -0.000
 60        0.000  -0.000   0.000   0.000
 61       -0.000   0.000   0.000  -0.000
 62        0.000  -0.000   0.000   0.000
 63        0.000  -0.000   0.000   0.000
 64       -0.000   0.000   0.000  -0.000
 65       -0.000   0.000   0.000  -0.000
 66        0.000  -0.000   0.000   0.000
 67       -0.000   0.000   0.000  -0.000
 68        0.000  -0.000   0.000   0.000
 69       -0.000   0.000   0.000  -0.000
 70        0.000  -0.000   0.000  -0.000
 71       -0.000   0.000   0.000   0.000
 72        0.000  -0.000   0.000   0.000
 73       -0.000   0.000   0.000  -0.000
 74        0.000  -0.000   0.000  -0.000
 75       -0.000   0.000   0.000  -0.000
 76        0.000  -0.000   0.000   0.000
 77       -0.000   0.000   0.000  -0.000
 78        0.000  -0.000   0.000   0.000
 79        0.000  -0.000   0.000   0.000
 80        0.000  -0.000   0.000   0.000
 81       -0.000   0.000   0.000  -0.000
 82        0.000  -0.000   0.000   0.000
 83        0.000  -0.000   0.000   0.000
 84       -0.000   0.000   0.000  -0.000
 85        0.002   0.004   0.000   0.006
 86        0.000   0.000   0.000   0.000
 87       -0.000   0.000   0.000   0.000
 88        0.000   0.000   0.000   0.000
 89       -0.000  -0.000   0.000  -0.000
 90       -0.000  -0.000   0.000  -0.000
 91       -0.000  -0.000   0.000  -0.000
 92       -0.000  -0.000   0.000  -0.000
 93       -0.000   0.000   0.000   0.000
 94       -0.000  -0.000   0.000  -0.000
 95       -0.000   0.000   0.000   0.000
 96       -0.000  -0.000   0.000  -0.000
 97       -0.000  -0.000   0.000  -0.000
 98       -0.000  -0.000   0.000  -0.000
 99        0.000   0.000   0.000   0.000
100       -0.000  -0.000   0.000  -0.000
101       -0.000  -0.000   0.000  -0.000
102       -0.000  -0.000   0.000  -0.000
103        0.000   0.000   0.000   0.000
104       -0.000  -0.000   0.000  -0.000
105       -0.000  -0.000   0.000  -0.000
106       -0.000  -0.000   0.000  -0.000
107       -0.000  -0.000   0.000  -0.000
108        0.000   0.000   0.000   0.000
109       -0.000  -0.000   0.000  -0.000
110       -0.000  -0.000   0.000  -0.000
111        0.000   0.000   0.000   0.000
112       -0.000  -0.000   0.000  -0.000
113       -0.000  -0.000   0.000  -0.000
114        0.000   0.000   0.000   0.000
115        0.000   0.000   0.000   0.000
116       -0.000  -0.000   0.000  -0.000
117       -0.000  -0.000   0.000  -0.000
118        0.000   0.000   0.000   0.000
119       -0.000  -0.000   0.000  -0.000
120        0.000   0.000   0.000   0.000
121       -0.000  -0.000   0.000  -0.000
122        0.000   0.000   0.000   0.000
123       -0.000  -0.000   0.000  -0.000
124        0.000   0.000   0.000   0.000
125        0.000   0.000   0.000   0.000
126       -0.000  -0.000   0.000  -0.000
127       -0.000  -0.000   0.000  -0.000
128        0.000   0.000   0.000   0.001
129       -0.000  -0.000   0.000  -0.000
130        0.000   0.000   0.000   0.000
131        0.000   0.000   0.000   0.000
132       -0.000  -0.000   0.000  -0.000
133       -0.000  -0.000   0.000  -0.000
134        0.000   0.000   0.000   0.000
135       -0.000  -0.000   0.000  -0.000
136        0.000   0.000   0.000   0.001
137       -0.000  -0.000   0.000  -0.000
138        0.000   0.000   0.000   0.000
139        0.000   0.000   0.000   0.000
140       -0.000  -0.000   0.000  -0.000
141       -0.000  -0.000   0.000  -0.000
142        0.000   0.000   0.000   0.000
143        0.000   0.000   0.000   0.000
144       -0.000  -0.000   0.000  -0.000
145       -0.000  -0.000   0.000  -0.000
146       -0.000   0.000   0.000   0.000
147       -0.000  -0.000   0.000  -0.000
148        0.000   0.000   0.000   0.000
149       -0.000  -0.000   0.000  -0.000
150       -0.000   0.000   0.000   0.000
151       -0.000  -0.000   0.000  -0.000
152        0.000   0.000   0.000   0.000
153       -0.000  -0.000   0.000  -0.000
154       -0.000   0.001   0.000   0.001
155        0.000   0.000   0.000   0.000
156       -0.000  -0.000   0.000  -0.000
157       -0.000  -0.000   0.000  -0.000
158       -0.000   0.001   0.000   0.001
159       -0.000  -0.000   0.000  -0.000
160        0.000   0.000   0.000   0.000
161       -0.000   0.000   0.000   0.000
162       -0.000  -0.000   0.000  -0.000
163       -0.000  -0.000   0.000  -0.000
164       -0.000   0.000   0.000   0.000
165        0.000   0.000   0.000   0.000
166       -0.000  -0.000   0.000  -0.000
167       -0.000  -0.000   0.000  -0.000
168        0.000   0.000   0.000   0.000
169       -0.000  -0.000   0.000  -0.000
170        0.000   0.002   0.000   0.002
171        0.000   0.000   0.000   0.000
172       -0.000  -0.000   0.000  -0.000
173       -0.000  -0.000   0.000  -0.000
174        0.000   0.002   0.000   0.002
175        0.000   0.000   0.000   0.000
176       -0.000  -0.000   0.000  -0.000
177        0.000   0.000   0.000   0.000
178        0.000   0.002   0.000   0.002
179       -0.000  -0.000   0.000  -0.000
180        0.000   0.000   0.000   0.000
181        0.000   0.000   0.000   0.000
182        0.000   0.002   0.000   0.002
183        0.000   0.000   0.000   0.000
184       -0.000  -0.000   0.000  -0.000
185        0.000   0.000   0.000   0.000
186       -0.000  -0.000   0.000  -0.000
187       -0.000  -0.000   0.000  -0.000
188       -0.000   0.000   0.000   0.000
189        0.000   0.000   0.000   0.000
190       -0.000  -0.000   0.000  -0.000
191        0.000   0.000   0.000   0.000
192       -0.000  -0.000   0.000  -0.000
193       -0.000   0.000   0.000   0.000
194       -0.000  -0.001   0.000  -0.001
195        0.000   0.000   0.000   0.000
196       -0.000  -0.000   0.000  -0.000
197       -0.000   0.000   0.000   0.000
198       -0.000  -0.001   0.000  -0.001
199        0.000   0.000   0.000   0.000
200       -0.000  -0.000   0.000  -0.000
201       -0.000   0.000   0.000   0.000
202       -0.000  -0.000   0.000  -0.001
203       -0.000  -0.000   0.000  -0.000
204        0.000   0.000   0.000   0.000
205       -0.000   0.000   0.000   0.000
206       -0.000  -0.000   0.000  -0.000
207       -0.000  -0.000   0.000  -0.000
208        0.000   0.000   0.000   0.000
209        0.003   0.022   0.000   0.025
210        0.000   0.000   0.000   0.000
211        0.000   0.000   0.000   0.000
212        0.000   0.000   0.000   0.000
213        0.000   0.000   0.000   0.000
214        0.000   0.000   0.000   0.000
215        0.000   0.000   0.000   0.000
216        0.000   0.000   0.000   0.000
217        0.000   0.000   0.000   0.000
218       -0.000  -0.000   0.000  -0.000
219        0.001   0.002   0.000   0.003
220       -0.000  -0.000   0.000  -0.000
221       -0.000  -0.000   0.000  -0.000
222       -0.000  -0.000   0.000  -0.000
223        0.001   0.002   0.000   0.003
224        0.000  -0.000   0.000  -0.000
225       -0.000  -0.000   0.000  -0.000
226       -0.000  -0.000   0.000  -0.000
227        0.001   0.003   0.000   0.004
228       -0.000  -0.000   0.000  -0.000
229       -0.000  -0.000   0.000  -0.000
230       -0.000  -0.000   0.000  -0.000
231        0.001   0.003   0.000   0.004
232        0.000  -0.000   0.000  -0.000
233       -0.000  -0.000   0.000  -0.000
234        0.000   0.000   0.000   0.000
235        0.000   0.000   0.000   0.000
236        0.000   0.000   0.000   0.000
237        0.000   0.000   0.000   0.000
238       -0.000  -0.000   0.000  -0.000
239        0.000   0.000   0.000   0.000
240       -0.000  -0.000   0.000  -0.000
241        0.000   0.000   0.000   0.000
242       -0.000  -0.000   0.000  -0.000
243        0.001   0.002   0.000   0.003
244        0.000   0.000   0.000   0.000
245       -0.000  -0.000   0.000  -0.000
246       -0.000  -0.000   0.000  -0.000
247        0.001   0.002   0.000   0.003
248       -0.000   0.000   0.000   0.000
249       -0.000  -0.000   0.000  -0.000
250       -0.000  -0.000   0.000  -0.000
251        0.002   0.003   0.000   0.005
252       -0.000  -0.000   0.000  -0.000
253        0.000   0.000   0.000   0.000
254       -0.000  -0.000   0.000  -0.000
255        0.002   0.003   0.000   0.005
256       -0.000  -0.000   0.000  -0.000
257       -0.000   0.000   0.000   0.000
258        0.014   0.980   0.000   0.993
------------------------------------------------
tot        0.030   1.079   0.573   1.681
 

 total amount of memory used by VASP on root node   182506. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      41692. kBytes
   fftplans  :      13648. kBytes
   grid      :      46623. kBytes
   one-center:        404. kBytes
   wavefun   :      50139. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      276.191
                            User time (sec):      272.711
                          System time (sec):        3.480
                         Elapsed time (sec):      278.672
  
                   Maximum memory used (kb):      551816.
                   Average memory used (kb):           0.
  
                          Minor page faults:       117011
                          Major page faults:            8
                 Voluntary context switches:         6774
