 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.06.30  08:55:06
 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- 227 1.88 219 1.88 215 1.88 224 1.88
   2  0.000  0.876  0.000- 220 1.87 223 1.87 228 1.87 216 1.87
   3  0.500  0.500  0.124- 207 1.88 211 1.88 209 1.88 205 1.88
   4  0.500  0.500  0.876- 210 1.88 206 1.88 208 1.88 212 1.88
   5  0.376  0.000  0.500- 221 1.88 225 1.88 218 1.88 214 1.88
   6  0.624  0.000  0.500- 217 1.88 213 1.88 222 1.88 226 1.88
   7  0.376  0.500  0.000- 243 1.88 252 1.88 247 1.88 240 1.88
   8  0.624  0.500  0.000- 239 1.88 248 1.88 251 1.88 244 1.88
   9  0.000  0.000  0.124- 234 1.88 231 1.88 229 1.88 235 1.88
  10  0.000  0.000  0.876- 230 1.88 236 1.88 233 1.88 232 1.88
  11  0.500  0.125  0.500- 249 1.88 245 1.88 241 1.88 237 1.88
  12  0.500  0.869  0.500- 242 1.90 250 1.90 246 1.90 238 1.90 253 1.92
  13  0.772  0.108  0.272- 109 1.09
  14  0.228  0.892  0.729- 110 1.09
  15  0.228  0.892  0.271- 111 1.09
  16  0.772  0.108  0.728- 112 1.09
  17  0.228  0.108  0.728- 113 1.09
  18  0.772  0.892  0.271- 114 1.09
  19  0.228  0.108  0.272- 115 1.09
  20  0.772  0.892  0.729- 116 1.09
  21  0.608  0.272  0.272- 117 1.09
  22  0.392  0.729  0.728- 118 1.09
  23  0.772  0.272  0.108- 119 1.09
  24  0.228  0.728  0.892- 120 1.09
  25  0.392  0.729  0.272- 121 1.09
  26  0.608  0.272  0.728- 122 1.09
  27  0.228  0.272  0.108- 123 1.09
  28  0.772  0.728  0.892- 124 1.09
  29  0.392  0.272  0.728- 125 1.09
  30  0.608  0.729  0.272- 126 1.09
  31  0.228  0.728  0.108- 127 1.09
  32  0.772  0.272  0.892- 128 1.09
  33  0.392  0.272  0.272- 129 1.09
  34  0.608  0.729  0.728- 130 1.09
  35  0.228  0.272  0.892- 131 1.09
  36  0.772  0.728  0.108- 132 1.09
  37  0.555  0.369  0.219- 157 1.08
  38  0.445  0.631  0.781- 158 1.08
  39  0.445  0.631  0.219- 159 1.08
  40  0.555  0.369  0.781- 160 1.08
  41  0.445  0.369  0.219- 161 1.08
  42  0.555  0.631  0.781- 162 1.08
  43  0.555  0.631  0.219- 163 1.08
  44  0.445  0.369  0.781- 164 1.08
  45  0.719  0.055  0.369- 165 1.08
  46  0.281  0.946  0.631- 166 1.08
  47  0.869  0.219  0.055- 167 1.08
  48  0.131  0.781  0.945- 168 1.08
  49  0.719  0.055  0.631- 169 1.08
  50  0.281  0.946  0.369- 170 1.08
  51  0.131  0.219  0.945- 171 1.08
  52  0.869  0.781  0.055- 172 1.08
  53  0.281  0.055  0.369- 173 1.08
  54  0.719  0.946  0.631- 174 1.08
  55  0.131  0.781  0.055- 175 1.08
  56  0.869  0.219  0.945- 176 1.08
  57  0.281  0.055  0.631- 177 1.08
  58  0.719  0.946  0.369- 178 1.08
  59  0.131  0.219  0.055- 179 1.08
  60  0.869  0.781  0.945- 180 1.08
  61  0.869  0.055  0.219- 181 1.08
  62  0.131  0.945  0.781- 182 1.08
  63  0.131  0.945  0.219- 183 1.08
  64  0.869  0.055  0.781- 184 1.08
  65  0.131  0.055  0.781- 185 1.08
  66  0.869  0.945  0.219- 186 1.08
  67  0.131  0.055  0.219- 187 1.08
  68  0.869  0.945  0.781- 188 1.08
  69  0.555  0.219  0.369- 189 1.08
  70  0.444  0.779  0.629- 190 1.08
  71  0.719  0.369  0.055- 191 1.08
  72  0.281  0.631  0.945- 192 1.08
  73  0.555  0.219  0.631- 193 1.08
  74  0.444  0.779  0.371- 194 1.08
  75  0.281  0.369  0.055- 195 1.08
  76  0.719  0.631  0.945- 196 1.08
  77  0.445  0.219  0.631- 197 1.08
  78  0.556  0.779  0.371- 198 1.08
  79  0.281  0.631  0.055- 199 1.08
  80  0.719  0.369  0.945- 200 1.08
  81  0.445  0.219  0.369- 201 1.08
  82  0.556  0.779  0.629- 202 1.08
  83  0.719  0.631  0.055- 203 1.08
  84  0.281  0.369  0.945- 204 1.08
  85  0.687  0.280  0.187- 119 1.40 117 1.40 133 1.46
  86  0.313  0.720  0.813- 118 1.40 120 1.40 134 1.46
  87  0.313  0.720  0.187- 121 1.40 127 1.40 135 1.46
  88  0.687  0.280  0.813- 128 1.40 122 1.40 136 1.46
  89  0.313  0.280  0.187- 123 1.40 129 1.40 137 1.46
  90  0.687  0.720  0.813- 130 1.40 124 1.40 138 1.46
  91  0.313  0.280  0.813- 131 1.40 125 1.40 140 1.46
  92  0.687  0.720  0.187- 126 1.40 132 1.40 139 1.46
  93  0.687  0.187  0.280- 117 1.40 109 1.40 141 1.46
  94  0.313  0.814  0.720- 110 1.40 118 1.40 142 1.46
  95  0.780  0.187  0.187- 119 1.40 109 1.40 143 1.46
  96  0.220  0.813  0.814- 120 1.40 110 1.40 144 1.46
  97  0.313  0.814  0.280- 111 1.40 121 1.40 146 1.46
  98  0.687  0.187  0.720- 122 1.40 112 1.40 145 1.46
  99  0.220  0.187  0.813- 131 1.40 113 1.40 147 1.46
 100  0.780  0.813  0.187- 132 1.40 114 1.40 148 1.46
 101  0.313  0.187  0.280- 129 1.40 115 1.40 149 1.46
 102  0.687  0.814  0.720- 116 1.40 130 1.40 150 1.46
 103  0.220  0.813  0.186- 127 1.40 111 1.40 151 1.46
 104  0.780  0.187  0.813- 128 1.40 112 1.40 152 1.46
 105  0.313  0.187  0.720- 125 1.40 113 1.40 153 1.46
 106  0.687  0.814  0.280- 114 1.40 126 1.40 154 1.46
 107  0.220  0.187  0.187- 123 1.40 115 1.40 155 1.46
 108  0.780  0.813  0.814- 124 1.40 116 1.40 156 1.46
 109  0.749  0.157  0.249-  13 1.09  93 1.40  95 1.40
 110  0.251  0.844  0.752-  14 1.09  94 1.40  96 1.40
 111  0.251  0.844  0.248-  15 1.09  97 1.40 103 1.40
 112  0.749  0.157  0.751-  16 1.09  98 1.40 104 1.40
 113  0.251  0.157  0.751-  17 1.09 105 1.40  99 1.40
 114  0.749  0.844  0.248-  18 1.09 106 1.40 100 1.40
 115  0.251  0.157  0.249-  19 1.09 101 1.40 107 1.40
 116  0.749  0.844  0.752-  20 1.09 102 1.40 108 1.40
 117  0.657  0.249  0.248-  21 1.09  93 1.40  85 1.40
 118  0.343  0.752  0.752-  22 1.09  86 1.40  94 1.40
 119  0.749  0.249  0.157-  23 1.09  95 1.40  85 1.40
 120  0.251  0.751  0.843-  24 1.09  96 1.40  86 1.40
 121  0.343  0.752  0.248-  25 1.09  87 1.40  97 1.40
 122  0.657  0.249  0.752-  26 1.09  98 1.40  88 1.40
 123  0.251  0.249  0.157-  27 1.09 107 1.40  89 1.40
 124  0.749  0.751  0.843-  28 1.09 108 1.40  90 1.40
 125  0.343  0.249  0.752-  29 1.09 105 1.40  91 1.40
 126  0.657  0.752  0.248-  30 1.09  92 1.40 106 1.40
 127  0.251  0.751  0.157-  31 1.09 103 1.40  87 1.40
 128  0.749  0.249  0.843-  32 1.09 104 1.40  88 1.40
 129  0.343  0.249  0.248-  33 1.09 101 1.40  89 1.40
 130  0.657  0.752  0.752-  34 1.09  90 1.40 102 1.40
 131  0.251  0.249  0.843-  35 1.09  99 1.40  91 1.40
 132  0.749  0.751  0.157-  36 1.09 100 1.40  92 1.40
 133  0.652  0.342  0.152- 191 1.40 157 1.40  85 1.46
 134  0.348  0.658  0.848- 192 1.40 158 1.40  86 1.46
 135  0.348  0.658  0.152- 199 1.40 159 1.40  87 1.46
 136  0.652  0.342  0.848- 200 1.40 160 1.40  88 1.46
 137  0.348  0.342  0.152- 195 1.40 161 1.40  89 1.46
 138  0.652  0.658  0.848- 196 1.40 162 1.40  90 1.46
 139  0.652  0.658  0.152- 203 1.40 163 1.40  92 1.46
 140  0.348  0.342  0.848- 204 1.40 164 1.40  91 1.46
 141  0.652  0.152  0.342- 165 1.40 189 1.40  93 1.46
 142  0.347  0.848  0.658- 190 1.40 166 1.41  94 1.46
 143  0.842  0.152  0.152- 167 1.40 181 1.40  95 1.46
 144  0.158  0.848  0.848- 168 1.40 182 1.40  96 1.46
 145  0.652  0.152  0.658- 169 1.40 193 1.40  98 1.46
 146  0.347  0.848  0.342- 194 1.40 170 1.41  97 1.46
 147  0.158  0.152  0.848- 171 1.40 185 1.40  99 1.46
 148  0.842  0.848  0.152- 172 1.40 186 1.40 100 1.46
 149  0.348  0.152  0.342- 173 1.40 201 1.40 101 1.46
 150  0.653  0.848  0.658- 202 1.40 174 1.41 102 1.46
 151  0.158  0.848  0.152- 175 1.40 183 1.40 103 1.46
 152  0.842  0.152  0.848- 176 1.40 184 1.40 104 1.46
 153  0.348  0.152  0.658- 177 1.40 197 1.40 105 1.46
 154  0.653  0.848  0.342- 198 1.40 178 1.41 106 1.46
 155  0.158  0.152  0.152- 179 1.40 187 1.40 107 1.46
 156  0.842  0.848  0.848- 180 1.40 188 1.40 108 1.46
 157  0.589  0.378  0.173-  37 1.08 205 1.35 133 1.40
 158  0.411  0.622  0.827-  38 1.08 206 1.35 134 1.40
 159  0.411  0.622  0.173-  39 1.08 207 1.35 135 1.40
 160  0.589  0.378  0.827-  40 1.08 208 1.35 136 1.40
 161  0.411  0.378  0.173-  41 1.08 209 1.35 137 1.40
 162  0.589  0.622  0.827-  42 1.08 210 1.35 138 1.40
 163  0.589  0.622  0.173-  43 1.08 211 1.35 139 1.40
 164  0.411  0.378  0.827-  44 1.08 212 1.35 140 1.40
 165  0.673  0.089  0.378-  45 1.08 213 1.35 141 1.40
 166  0.327  0.912  0.622-  46 1.08 214 1.35 142 1.41
 167  0.878  0.173  0.089-  47 1.08 215 1.35 143 1.40
 168  0.122  0.827  0.911-  48 1.08 216 1.35 144 1.40
 169  0.673  0.089  0.622-  49 1.08 217 1.35 145 1.40
 170  0.327  0.912  0.378-  50 1.08 218 1.35 146 1.41
 171  0.122  0.173  0.911-  51 1.08 219 1.35 147 1.40
 172  0.878  0.827  0.089-  52 1.08 220 1.35 148 1.40
 173  0.327  0.089  0.378-  53 1.08 221 1.35 149 1.40
 174  0.673  0.912  0.622-  54 1.08 222 1.35 150 1.41
 175  0.122  0.827  0.089-  55 1.08 223 1.35 151 1.40
 176  0.878  0.173  0.911-  56 1.08 224 1.35 152 1.40
 177  0.327  0.089  0.622-  57 1.08 225 1.35 153 1.40
 178  0.673  0.912  0.378-  58 1.08 226 1.35 154 1.41
 179  0.122  0.173  0.089-  59 1.08 227 1.35 155 1.40
 180  0.878  0.827  0.911-  60 1.08 228 1.35 156 1.40
 181  0.878  0.089  0.173-  61 1.08 229 1.35 143 1.40
 182  0.122  0.911  0.827-  62 1.08 230 1.35 144 1.40
 183  0.122  0.911  0.173-  63 1.08 231 1.35 151 1.40
 184  0.878  0.089  0.827-  64 1.08 232 1.35 152 1.40
 185  0.122  0.089  0.827-  65 1.08 233 1.35 147 1.40
 186  0.878  0.911  0.173-  66 1.08 234 1.35 148 1.40
 187  0.122  0.089  0.173-  67 1.08 235 1.35 155 1.40
 188  0.878  0.911  0.827-  68 1.08 236 1.35 156 1.40
 189  0.589  0.173  0.378-  69 1.08 237 1.35 141 1.40
 190  0.410  0.827  0.622-  70 1.08 238 1.34 142 1.40
 191  0.673  0.378  0.089-  71 1.08 239 1.35 133 1.40
 192  0.327  0.622  0.911-  72 1.08 240 1.35 134 1.40
 193  0.589  0.173  0.622-  73 1.08 241 1.35 145 1.40
 194  0.410  0.827  0.378-  74 1.08 242 1.34 146 1.40
 195  0.327  0.378  0.089-  75 1.08 243 1.35 137 1.40
 196  0.673  0.622  0.911-  76 1.08 244 1.35 138 1.40
 197  0.411  0.173  0.622-  77 1.08 245 1.35 153 1.40
 198  0.590  0.827  0.378-  78 1.08 246 1.34 154 1.40
 199  0.327  0.622  0.089-  79 1.08 247 1.35 135 1.40
 200  0.673  0.378  0.911-  80 1.08 248 1.35 136 1.40
 201  0.411  0.173  0.378-  81 1.08 249 1.35 149 1.40
 202  0.590  0.827  0.622-  82 1.08 250 1.34 150 1.40
 203  0.673  0.622  0.089-  83 1.08 251 1.35 139 1.40
 204  0.327  0.378  0.911-  84 1.08 252 1.35 140 1.40
 205  0.573  0.430  0.125- 157 1.35 239 1.36   3 1.88
 206  0.427  0.570  0.875- 158 1.35 240 1.36   4 1.88
 207  0.427  0.570  0.125- 159 1.35 247 1.36   3 1.88
 208  0.573  0.430  0.875- 160 1.35 248 1.36   4 1.88
 209  0.427  0.430  0.125- 161 1.35 243 1.36   3 1.88
 210  0.573  0.570  0.875- 162 1.35 244 1.36   4 1.88
 211  0.573  0.570  0.125- 163 1.35 251 1.36   3 1.88
 212  0.427  0.430  0.875- 164 1.35 252 1.36   4 1.88
 213  0.625  0.073  0.430- 165 1.35 237 1.36   6 1.88
 214  0.375  0.927  0.570- 166 1.35 238 1.35   5 1.88
 215  0.930  0.125  0.073- 167 1.35 229 1.36   1 1.88
 216  0.070  0.875  0.927- 168 1.35 230 1.36   2 1.87
 217  0.625  0.073  0.570- 169 1.35 241 1.36   6 1.88
 218  0.375  0.927  0.430- 170 1.35 242 1.35   5 1.88
 219  0.070  0.125  0.927- 171 1.35 233 1.36   1 1.88
 220  0.930  0.875  0.073- 172 1.35 234 1.36   2 1.87
 221  0.375  0.073  0.430- 173 1.35 249 1.36   5 1.88
 222  0.625  0.927  0.570- 174 1.35 250 1.35   6 1.88
 223  0.070  0.875  0.073- 175 1.35 231 1.36   2 1.87
 224  0.930  0.125  0.927- 176 1.35 232 1.36   1 1.88
 225  0.375  0.073  0.570- 177 1.35 245 1.36   5 1.88
 226  0.625  0.927  0.430- 178 1.35 246 1.35   6 1.88
 227  0.070  0.125  0.073- 179 1.35 235 1.36   1 1.88
 228  0.930  0.875  0.927- 180 1.35 236 1.36   2 1.87
 229  0.930  0.073  0.125- 181 1.35 215 1.36   9 1.88
 230  0.070  0.927  0.875- 182 1.35 216 1.36  10 1.88
 231  0.070  0.927  0.125- 183 1.35 223 1.36   9 1.88
 232  0.930  0.073  0.875- 184 1.35 224 1.36  10 1.88
 233  0.070  0.073  0.875- 185 1.35 219 1.36  10 1.88
 234  0.930  0.927  0.125- 186 1.35 220 1.36   9 1.88
 235  0.070  0.073  0.125- 187 1.35 227 1.36   9 1.88
 236  0.930  0.927  0.875- 188 1.35 228 1.36  10 1.88
 237  0.573  0.125  0.430- 189 1.35 213 1.36  11 1.88
 238  0.426  0.875  0.570- 190 1.34 214 1.35  12 1.90
 239  0.625  0.430  0.073- 191 1.35 205 1.36   8 1.88
 240  0.375  0.570  0.927- 192 1.35 206 1.36   7 1.88
 241  0.573  0.125  0.570- 193 1.35 217 1.36  11 1.88
 242  0.426  0.875  0.430- 194 1.34 218 1.35  12 1.90
 243  0.375  0.430  0.073- 195 1.35 209 1.36   7 1.88
 244  0.625  0.570  0.927- 196 1.35 210 1.36   8 1.88
 245  0.427  0.125  0.570- 197 1.35 225 1.36  11 1.88
 246  0.574  0.875  0.430- 198 1.34 226 1.35  12 1.90
 247  0.375  0.570  0.073- 199 1.35 207 1.36   7 1.88
 248  0.625  0.430  0.927- 200 1.35 208 1.36   8 1.88
 249  0.427  0.125  0.430- 201 1.35 221 1.36  11 1.88
 250  0.574  0.875  0.570- 202 1.34 222 1.35  12 1.90
 251  0.625  0.570  0.073- 203 1.35 211 1.36   8 1.88
 252  0.375  0.430  0.927- 204 1.35 212 1.36   7 1.88
 253  0.500  0.766  0.500-  12 1.92
 

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=    590
   number of dos      NEDOS =    301   number of ions     NIONS =    253
   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  72 120  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 =     918.0000    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.               =      25.22       170.21
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.857807  1.621020 10.011616  0.735833
  Thomas-Fermi vector in A             =   1.974916
 
 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          131
 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) 
   0.00000054  0.12437015  0.00000000
   0.00000000  0.87569401  0.00000000
   0.50000000  0.50003936  0.12439819
   0.50000054  0.50003936  0.87560127
   0.37565627  0.00012778  0.50000000
   0.62434373  0.00012778  0.50000000
   0.37562877  0.50004744  0.00000000
   0.62437177  0.50004744  0.00000000
   0.00000000  0.00001564  0.12435667
   0.00000054  0.00001564  0.87564333
   0.50000000  0.12457934  0.50000000
   0.50000000  0.86922434  0.50000000
   0.77174212  0.10787520  0.27174158
   0.22806271  0.89228978  0.72855710
   0.22806379  0.89229032  0.27144290
   0.77174266  0.10787628  0.72825680
   0.22825896  0.10787520  0.72825842
   0.77193729  0.89228978  0.27144290
   0.22825842  0.10787574  0.27174212
   0.77193621  0.89229085  0.72855818
   0.60788167  0.27179010  0.27173511
   0.39201050  0.72850858  0.72809883
   0.77175021  0.27174212  0.10786657
   0.22824872  0.72818186  0.89216847
   0.39201050  0.72850858  0.27190117
   0.60788167  0.27178956  0.72826543
   0.22825033  0.27174266  0.10786657
   0.77175236  0.72818186  0.89216793
   0.39211779  0.27179064  0.72826381
   0.60799004  0.72850804  0.27190117
   0.22824818  0.72818186  0.10783207
   0.77175182  0.27174266  0.89213235
   0.39211887  0.27179010  0.27173511
   0.60799058  0.72850804  0.72809776
   0.22824979  0.27174320  0.89213235
   0.77175236  0.72818132  0.10783207
   0.55464441  0.36901246  0.21932112
   0.44530383  0.63102366  0.78056135
   0.44530383  0.63102312  0.21943865
   0.55464441  0.36901192  0.78067888
   0.44535721  0.36900976  0.21931950
   0.55469671  0.63102258  0.78056081
   0.55469671  0.63102312  0.21943865
   0.44535721  0.36901030  0.78067996
   0.71930117  0.05474739  0.36892512
   0.28083631  0.94601981  0.63142316
   0.86893321  0.21930225  0.05461530
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   0.13100048  0.94531408  0.21928931
   0.86896771  0.05462123  0.78068589
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   0.25136159  0.84358991  0.24828150
   0.74850686  0.15656536  0.75149584
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   0.74863894  0.84358937  0.24828203
   0.25149422  0.15656536  0.24850362
   0.74863841  0.84359045  0.75171850
   0.65655350  0.24853813  0.24848367
   0.34338234  0.75165866  0.75153358
   0.74850416  0.24850901  0.15654973
   0.25144354  0.75147535  0.84348855
   0.34338234  0.75165866  0.24846642
   0.65655350  0.24853866  0.75151579
   0.25149584  0.24850955  0.15654973
   0.74855646  0.75147535  0.84348855
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   0.25144354  0.75147535  0.15651145
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   0.34764208  0.65783180  0.15239351
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   0.65235846  0.65783180  0.15239351
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   0.15769594  0.84761027  0.15225657
   0.84219138  0.15234876  0.84765178
   0.34765879  0.15243394  0.65782048
   0.65258005  0.84790194  0.34195794
   0.15780969  0.15234822  0.15234714
   0.84230406  0.84761081  0.84774397
   0.58886085  0.37800799  0.17295249
   0.41112998  0.62203838  0.82696880
   0.41112998  0.62203838  0.17303120
   0.58886085  0.37800799  0.82704751
   0.41114022  0.37800637  0.17295141
   0.58887056  0.62203838  0.82696826
   0.58887056  0.62203838  0.17303066
   0.41114022  0.37800691  0.82704859
   0.67296704  0.08898593  0.37799074
   0.32708525  0.91164001  0.62239529
   0.87797564  0.17296327  0.08885654
   0.12191923  0.82703673  0.91122595
   0.67296758  0.08898593  0.62200872
   0.32708579  0.91164001  0.37760525
   0.12202436  0.17296381  0.91114292
   0.87808131  0.82703673  0.08877459
   0.32703242  0.08898593  0.37799128
   0.67291421  0.91164001  0.62239529
   0.12191815  0.82703619  0.08877459
   0.87797726  0.17296435  0.91114238
   0.32703296  0.08898593  0.62200926
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   0.87798966  0.08886625  0.17297082
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   0.12200980  0.08886732  0.17297136
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   0.58885924  0.17307595  0.37796270
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   0.67297189  0.37801230  0.08884899
   0.32703296  0.62204646  0.91110248
   0.58885870  0.17307541  0.62203730
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   0.32702811  0.37801284  0.08884899
   0.67296704  0.62204700  0.91110248
   0.41114130  0.17307595  0.62203730
   0.58953370  0.82652563  0.37796001
   0.32703350  0.62204700  0.08889752
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   0.58953370  0.82652509  0.62203945
   0.67296704  0.62204646  0.08889752
   0.32702757  0.37801284  0.91115047
   0.57321451  0.43021549  0.12494919
   0.42679142  0.56985352  0.87500013
   0.42679142  0.56985352  0.12499933
   0.57321451  0.43021495  0.87505081
   0.42678657  0.43021442  0.12494811
   0.57320912  0.56985352  0.87500013
   0.57320858  0.56985352  0.12499933
   0.42678657  0.43021442  0.87505135
   0.62493733  0.07336439  0.43020741
   0.37506699  0.92706315  0.57000394
   0.93018261  0.12495242  0.07320534
   0.06976510  0.87509988  0.92685504
   0.62493679  0.07336439  0.56979259
   0.37506753  0.92706315  0.42999660
   0.06981793  0.12495242  0.92679466
   0.93023544  0.87510041  0.07314496
   0.37506321  0.07336439  0.43020795
   0.62493247  0.92706315  0.57000394
   0.06976456  0.87509988  0.07314496
   0.93018368  0.12495296  0.92679358
   0.37506321  0.07336439  0.56979259
   0.62493301  0.92706315  0.42999606
   0.06981685  0.12495242  0.07320588
   0.93023544  0.87509988  0.92685504
   0.93018962  0.07321343  0.12495619
   0.06978181  0.92681568  0.87509394
   0.06978235  0.92681622  0.12490552
   0.93019069  0.07321397  0.87504273
   0.06981092  0.07321343  0.87504381
   0.93021873  0.92681622  0.12490606
   0.06980985  0.07321397  0.12495727
   0.93021819  0.92681622  0.87509394
   0.57319887  0.12510554  0.43020363
   0.42607599  0.87480928  0.57030585
   0.62496536  0.43022035  0.07320211
   0.37505513  0.56985567  0.92676932
   0.57319833  0.12510554  0.56979637
   0.42607599  0.87480874  0.42969469
   0.37503518  0.43022089  0.07320211
   0.62494487  0.56985621  0.92676986
   0.42680167  0.12510554  0.56979637
   0.57392401  0.87480874  0.42969415
   0.37505567  0.56985621  0.07323014
   0.62496536  0.43022089  0.92679735
   0.42680167  0.12510500  0.43020363
   0.57392401  0.87480874  0.57030531
   0.62494487  0.56985567  0.07323014
   0.37503518  0.43022089  0.92679735
   0.50000000  0.76595069  0.50000000
 
 position of ions in cartesian coordinates  (Angst):
   0.00001000  2.30683000  0.00000000
   0.00000000 16.24246000  0.00000000
   9.27405000  9.27478000  2.30735000
   9.27406000  9.27478000 16.24074000
   6.96771000  0.00237000  9.27405000
  11.58039000  0.00237000  9.27405000
   6.96720000  9.27493000  0.00000000
  11.58091000  9.27493000  0.00000000
   0.00000000  0.00029000  2.30658000
   0.00001000  0.00029000 16.24152000
   9.27405000  2.31071000  9.27405000
   9.27405000 16.12246000  9.27405000
  14.31435000  2.00088000  5.04029000
   4.23013000 16.55028000 13.51335000
   4.23015000 16.55029000  5.03475000
  14.31436000  2.00090000 13.50778000
   4.23377000  2.00088000 13.50781000
  14.31797000 16.55028000  5.03475000
   4.23376000  2.00089000  5.04030000
  14.31795000 16.55030000 13.51337000
  11.27505000  5.04119000  5.04017000
   7.27105000 13.51245000 13.50485000
  14.31450000  5.04030000  2.00072000
   4.23358000 13.50639000 16.54803000
   7.27105000 13.51245000  5.04325000
  11.27505000  5.04118000 13.50794000
   4.23361000  5.04031000  2.00072000
  14.31454000 13.50639000 16.54802000
   7.27304000  5.04120000 13.50791000
  11.27706000 13.51244000  5.04325000
   4.23357000 13.50639000  2.00008000
  14.31453000  5.04031000 16.54736000
   7.27306000  5.04119000  5.04017000
  11.27707000 13.51244000 13.50483000
   4.23360000  5.04032000 16.54736000
  14.31454000 13.50638000  2.00008000
  10.28760000  6.84448000  4.06799000
   8.25954000 11.70429000 14.47793000
   8.25954000 11.70428000  4.07017000
  10.28760000  6.84447000 14.48011000
   8.26053000  6.84443000  4.06796000
  10.28857000 11.70427000 14.47792000
  10.28857000 11.70428000  4.07017000
   8.26053000  6.84444000 14.48013000
  13.34167000  1.01546000  6.84286000
   5.20898000 17.54687000 11.71170000
  16.11706000  4.06764000  1.01301000
   2.42904000 14.48057000 17.53673000
  13.34167000  1.01546000 11.70524000
   5.20899000 17.54687000  6.83641000
   2.43104000  4.06764000 17.53508000
  16.11908000 14.48057000  1.01138000
   5.20642000  1.01546000  6.84288000
  13.33911000 17.54688000 11.71170000
   2.42900000 14.48055000  1.01140000
  16.11710000  4.06766000 17.53506000
   5.20643000  1.01546000 11.70524000
  13.33912000 17.54686000  6.83640000
   2.43104000  4.06764000  1.01302000
  16.11907000 14.48057000 17.53672000
  16.11768000  1.01310000  4.06784000
   2.42979000 17.53376000 14.48069000
   2.42981000 17.53378000  4.06740000
  16.11770000  1.01312000 14.48024000
   2.43043000  1.01311000 14.48025000
  16.11833000 17.53376000  4.06742000
   2.43041000  1.01313000  4.06787000
  16.11831000 17.53378000 14.48069000
  10.28752000  4.07000000  6.84246000
   8.23859000 14.45677000 11.66106000
  13.34222000  6.84394000  1.01324000
   5.20625000 11.70497000 17.53442000
  10.28751000  4.06998000 11.70566000
   8.23860000 14.45677000  6.88704000
   5.20586000  6.84397000  1.01325000
  13.34184000 11.70500000 17.53443000
   8.26058000  4.07000000 11.70564000
  10.30952000 14.45677000  6.88704000
   5.20626000 11.70499000  1.01367000
  13.34224000  6.84396000 17.53485000
   8.26059000  4.06998000  6.84244000
  10.30952000 14.45676000 11.66105000
  13.34186000 11.70497000  1.01368000
   5.20586000  6.84398000 17.53484000
  12.73588000  5.19276000  3.46136000
   5.81167000 13.35663000 15.08609000
   5.81167000 13.35663000  3.46201000
  12.73589000  5.19277000 15.08673000
   5.81223000  5.19276000  3.46136000
  12.73644000 13.35663000 15.08608000
   5.81223000  5.19276000 15.08673000
  12.73644000 13.35662000  3.46201000
  12.73614000  3.46278000  5.19167000
   5.80914000 15.09007000 13.35994000
  14.46635000  3.46195000  3.46175000
   4.07973000 15.08591000 15.08888000
   5.80914000 15.09007000  5.18816000
  12.73615000  3.46279000 13.35642000
   4.08176000  3.46195000 15.08635000
  14.46838000 15.08591000  3.45923000
   5.81196000  3.46279000  5.19167000
  12.73897000 15.09008000 13.35994000
   4.07973000 15.08591000  3.45922000
  14.46637000  3.46196000 15.08633000
   5.81196000  3.46279000 13.35643000
  12.73897000 15.09006000  5.18817000
   4.08175000  3.46195000  3.46175000
  14.46837000 15.08592000 15.08888000
  13.88336000  2.90398000  4.60926000
   4.66228000 15.64699000 13.94295000
   4.66228000 15.64699000  4.60515000
  13.88338000  2.90399000 13.93882000
   4.66475000  2.90398000 13.93883000
  13.88583000 15.64698000  4.60516000
   4.66474000  2.90399000  4.60927000
  13.88582000 15.64700000 13.94295000
  12.17782000  4.60991000  4.60890000
   6.36909000 13.94184000 13.93952000
  13.88333000  4.60937000  2.90370000
   4.66380000 13.93844000 15.64511000
   6.36909000 13.94184000  4.60858000
  12.17782000  4.60992000 13.93919000
   4.66477000  4.60938000  2.90370000
  13.88430000 13.93844000 15.64511000
   6.37029000  4.60992000 13.93919000
  12.17902000 13.94184000  4.60858000
   4.66380000 13.93844000  2.90299000
  13.88335000  4.60939000 15.64438000
   6.37029000  4.60992000  4.60890000
  12.17903000 13.94184000 13.93951000
   4.66477000  4.60938000 15.64439000
  13.88431000 13.93843000  2.90299000
  12.09979000  6.34735000  2.82538000
   6.44810000 12.20153000 15.72149000
   6.44810000 12.20153000  2.82661000
  12.09979000  6.34735000 15.72272000
   6.44832000  6.34734000  2.82537000
  12.10000000 12.20154000 15.72149000
  12.10001000 12.20153000  2.82661000
   6.44832000  6.34735000 15.72273000
  12.09969000  2.82736000  6.34678000
   6.44398000 15.72697000 12.20542000
  15.62102000  2.82577000  2.82574000
   2.92496000 15.72156000 15.72403000
  12.09970000  2.82737000 12.20132000
   6.44399000 15.72697000  6.34268000
   2.92708000  2.82577000 15.72235000
  15.62315000 15.72156000  2.82408000
   6.44840000  2.82737000  6.34679000
  12.10412000 15.72698000 12.20542000
   2.92496000 15.72156000  2.82407000
  15.62105000  2.82578000 15.72233000
   6.44841000  2.82736000 12.20132000
  12.10412000 15.72697000  6.34267000
   2.92707000  2.82577000  2.82575000
  15.62314000 15.72157000 15.72404000
  10.92225000  7.01133000  3.20794000
   7.62568000 11.53763000 15.33870000
   7.62568000 11.53763000  3.20940000
  10.92225000  7.01133000 15.34016000
   7.62587000  7.01130000  3.20792000
  10.92243000 11.53763000 15.33869000
  10.92243000 11.53763000  3.20939000
   7.62587000  7.01131000 15.34018000
  12.48226000  1.65052000  7.01101000
   6.06681000 16.90919000 11.54425000
  16.28478000  3.20814000  1.64812000
   2.26137000 15.33996000 16.90151000
  12.48227000  1.65052000 11.53708000
   6.06682000 16.90919000  7.00386000
   2.26332000  3.20815000 16.89997000
  16.28674000 15.33996000  1.64660000
   6.06583000  1.65052000  7.01102000
  12.48128000 16.90919000 11.54425000
   2.26135000 15.33995000  1.64660000
  16.28481000  3.20816000 16.89996000
   6.06584000  1.65052000 11.53709000
  12.48129000 16.90919000  7.00385000
   2.26331000  3.20814000  1.64812000
  16.28674000 15.33996000 16.90150000
  16.28504000  1.64830000  3.20828000
   2.26205000 16.89924000 15.34068000
   2.26206000 16.89925000  3.20741000
  16.28506000  1.64832000 15.33981000
   2.26306000  1.64831000 15.33981000
  16.28606000 16.89924000  3.20743000
   2.26305000  1.64832000  3.20829000
  16.28604000 16.89926000 15.34069000
  10.92222000  3.21023000  7.01049000
   7.61338000 15.33048000 11.53766000
  12.48235000  7.01141000  1.64798000
   6.06584000 11.53778000 16.89922000
  10.92221000  3.21022000 11.53761000
   7.61338000 15.33047000  7.01045000
   6.06575000  7.01142000  1.64798000
  12.48226000 11.53779000 16.89922000
   7.62589000  3.21023000 11.53761000
  10.93473000 15.33048000  7.01044000
   6.06585000 11.53779000  1.64888000
  12.48236000  7.01142000 16.90011000
   7.62589000  3.21022000  7.01049000
  10.93473000 15.33047000 11.53765000
  12.48226000 11.53778000  1.64888000
   6.06574000  7.01142000 16.90011000
  10.63204000  7.97968000  2.31757000
   7.91617000 10.56970000 16.22959000
   7.91617000 10.56970000  2.31850000
  10.63204000  7.97967000 16.23053000
   7.91608000  7.97966000  2.31755000
  10.63194000 10.56970000 16.22959000
  10.63193000 10.56970000  2.31850000
   7.91608000  7.97966000 16.23054000
  11.59140000  1.36077000  7.97953000
   6.95678000 17.19526000 10.57249000
  17.25312000  2.31763000  1.35782000
   1.29401000 16.23144000 17.19140000
  11.59139000  1.36077000 10.56857000
   6.95679000 17.19526000  7.97562000
   1.29499000  2.31763000 17.19028000
  17.25410000 16.23145000  1.35670000
   6.95671000  1.36077000  7.97954000
  11.59131000 17.19526000 10.57249000
   1.29400000 16.23144000  1.35670000
  17.25314000  2.31764000 17.19026000
   6.95671000  1.36077000 10.56857000
  11.59132000 17.19526000  7.97561000
   1.29497000  2.31763000  1.35783000
  17.25410000 16.23144000 17.19140000
  17.25325000  1.35797000  2.31770000
   1.29432000 17.19067000 16.23133000
   1.29433000 17.19068000  2.31676000
  17.25327000  1.35798000 16.23038000
   1.29486000  1.35797000 16.23040000
  17.25379000 17.19068000  2.31677000
   1.29484000  1.35798000  2.31772000
  17.25378000 17.19068000 16.23133000
  10.63175000  2.32047000  7.97946000
   7.90290000 16.22605000 10.57809000
  11.59192000  7.97977000  1.35776000
   6.95656000 10.56974000 17.18981000
  10.63174000  2.32047000 10.56864000
   7.90290000 16.22604000  7.97002000
   6.95619000  7.97978000  1.35776000
  11.59154000 10.56975000 17.18982000
   7.91636000  2.32047000 10.56864000
  10.64520000 16.22604000  7.97001000
   6.95657000 10.56975000  1.35828000
  11.59192000  7.97978000 17.19033000
   7.91636000  2.32046000  7.97946000
  10.64520000 16.22604000 10.57808000
  11.59154000 10.56974000  1.35828000
   6.95619000  7.97978000 17.19033000
   9.27405000 14.20693000  9.27405000
 


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


 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   180984. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      41004. kBytes
   fftplans  :      13648. kBytes
   grid      :      46623. kBytes
   one-center:        404. kBytes
   wavefun   :      49305. kBytes
 
     INWAV:  cpu time    5.1205: real time    5.1217
 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    0.0173: real time    0.0173


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


    POTLOK:  cpu time    0.5982: real time    0.5985
    SETDIJ:  cpu time    0.0386: real time    0.0387
    TRIAL :  cpu time   10.1314: real time   10.1361
    CORREC:  cpu time    3.1103: real time    3.1110
    CHARGE:  cpu time    0.7763: real time    0.7765
    --------------------------------------------
      LOOP:  cpu time   14.6706: real time   14.6766

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1799996E+04  (-0.1051560E-07)
 number of electron     917.9999822 magnetization       1.9999999
 augmentation part       97.8482607 magnetization       0.8107186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       619.94480181
  Ewald energy   TEWEN  =     61770.88925492
  -Hartree energ DENC   =   -101847.58132374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3223.75392662
  PAW double counting   =     90717.91039059   -91700.71059961
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9203.27228404
  atomic energy  EATOM  =     44619.06949821
  ---------------------------------------------------
  free energy    TOTEN  =     -1799.99633524 eV

  energy without entropy =    -1799.99633524  energy(sigma->0) =    -1799.99633524


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




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


    POTLOK:  cpu time    0.5971: real time    0.5973
    SETDIJ:  cpu time    0.0377: real time    0.0377
    TRIAL :  cpu time   10.0843: real time   10.0865
    CORREC:  cpu time    3.1121: real time    3.1129
    CHARGE:  cpu time    0.7766: real time    0.7768
    --------------------------------------------
      LOOP:  cpu time   14.6084: real time   14.6119

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3754394E-08  (-0.8029009E-08)
 number of electron     917.9999822 magnetization       1.9999999
 augmentation part       97.8482671 magnetization       0.8107186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       619.94480181
  Ewald energy   TEWEN  =     61770.88925492
  -Hartree energ DENC   =   -101847.58139245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3223.75392616
  PAW double counting   =     90717.91695362   -91700.71711463
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9203.27226287
  atomic energy  EATOM  =     44619.06949821
  ---------------------------------------------------
  free energy    TOTEN  =     -1799.99633523 eV

  energy without entropy =    -1799.99633523  energy(sigma->0) =    -1799.99633523


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


  average scaling for gradient   1.0556


 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 -93.5199       2 -93.5110       3 -93.4929       4 -93.4929       5 -93.6700
       6 -93.6700       7 -93.4968       8 -93.4968       9 -93.5165      10 -93.5165
      11 -93.5860      12 -94.9330      13 -39.9983      14 -39.9828      15 -39.9828
      16 -39.9984      17 -39.9984      18 -39.9828      19 -39.9984      20 -39.9828
      21 -39.9910      22 -39.9254      23 -39.9864      24 -39.9688      25 -39.9254
      26 -39.9912      27 -39.9865      28 -39.9688      29 -39.9912      30 -39.9253
      31 -39.9688      32 -39.9864      33 -39.9911      34 -39.9253      35 -39.9865
      36 -39.9688      37 -40.6474      38 -40.6090      39 -40.6090      40 -40.6474
      41 -40.6474      42 -40.6090      43 -40.6089      44 -40.6473      45 -40.7161
      46 -40.7161      47 -40.6653      48 -40.6555      49 -40.7162      50 -40.7161
      51 -40.6654      52 -40.6555      53 -40.7162      54 -40.7160      55 -40.6556
      56 -40.6654      57 -40.7161      58 -40.7161      59 -40.6654      60 -40.6555
      61 -40.6668      62 -40.6599      63 -40.6598      64 -40.6668      65 -40.6668
      66 -40.6599      67 -40.6668      68 -40.6599      69 -40.7014      70 -40.4165
      71 -40.6522      72 -40.6377      73 -40.7014      74 -40.4165      75 -40.6521
      76 -40.6377      77 -40.7014      78 -40.4164      79 -40.6376      80 -40.6521
      81 -40.7014      82 -40.4165      83 -40.6377      84 -40.6522      85 -56.8406
      86 -56.8153      87 -56.8153      88 -56.8406      89 -56.8406      90 -56.8153
      91 -56.8406      92 -56.8153      93 -56.8508      94 -56.8201      95 -56.8439
      96 -56.8218      97 -56.8201      98 -56.8508      99 -56.8439     100 -56.8218
     101 -56.8508     102 -56.8201     103 -56.8218     104 -56.8439     105 -56.8508
     106 -56.8201     107 -56.8439     108 -56.8218     109 -56.4089     110 -56.3879
     111 -56.3879     112 -56.4089     113 -56.4089     114 -56.3879     115 -56.4089
     116 -56.3879     117 -56.4054     118 -56.3695     119 -56.4030     120 -56.3844
     121 -56.3695     122 -56.4054     123 -56.4030     124 -56.3844     125 -56.4054
     126 -56.3695     127 -56.3844     128 -56.4030     129 -56.4054     130 -56.3695
     131 -56.4030     132 -56.3844     133 -56.6513     134 -56.6318     135 -56.6318
     136 -56.6513     137 -56.6513     138 -56.6318     139 -56.6318     140 -56.6513
     141 -56.7050     142 -56.6862     143 -56.6652     144 -56.6516     145 -56.7050
     146 -56.6862     147 -56.6652     148 -56.6516     149 -56.7050     150 -56.6862
     151 -56.6516     152 -56.6652     153 -56.7050     154 -56.6862     155 -56.6652
     156 -56.6516     157 -57.2153     158 -57.1933     159 -57.1933     160 -57.2153
     161 -57.2153     162 -57.1933     163 -57.1933     164 -57.2153     165 -57.2819
     166 -57.2987     167 -57.2312     168 -57.2191     169 -57.2819     170 -57.2987
     171 -57.2312     172 -57.2191     173 -57.2819     174 -57.2987     175 -57.2191
     176 -57.2312     177 -57.2819     178 -57.2987     179 -57.2312     180 -57.2191
     181 -57.2318     182 -57.2217     183 -57.2217     184 -57.2318     185 -57.2319
     186 -57.2217     187 -57.2319     188 -57.2217     189 -57.2754     190 -57.1961
     191 -57.2169     192 -57.2018     193 -57.2754     194 -57.1961     195 -57.2169
     196 -57.2018     197 -57.2754     198 -57.1961     199 -57.2018     200 -57.2169
     201 -57.2754     202 -57.1961     203 -57.2018     204 -57.2169     205 -72.5295
     206 -72.5165     207 -72.5165     208 -72.5295     209 -72.5295     210 -72.5165
     211 -72.5165     212 -72.5295     213 -72.6153     214 -72.6537     215 -72.5484
     216 -72.5394     217 -72.6153     218 -72.6537     219 -72.5484     220 -72.5394
     221 -72.6153     222 -72.6536     223 -72.5394     224 -72.5484     225 -72.6153
     226 -72.6536     227 -72.5484     228 -72.5394     229 -72.5477     230 -72.5413
     231 -72.5413     232 -72.5477     233 -72.5477     234 -72.5413     235 -72.5477
     236 -72.5413     237 -72.6048     238 -72.6798     239 -72.5307     240 -72.5180
     241 -72.6049     242 -72.6798     243 -72.5307     244 -72.5181     245 -72.6049
     246 -72.6798     247 -72.5180     248 -72.5307     249 -72.6049     250 -72.6798
     251 -72.5181     252 -72.5307     253 -77.1836
 
 
 
 E-fermi :  -2.5081     XC(G=0):  -4.1158     alpha+bet : -3.1984


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2466      1.00000
      2     -24.1739      1.00000
      3     -24.1535      1.00000
      4     -24.1470      1.00000
      5     -24.1235      1.00000
      6     -24.0781      1.00000
      7     -24.0734      1.00000
      8     -24.0734      1.00000
      9     -24.0502      1.00000
     10     -24.0502      1.00000
     11     -23.9975      1.00000
     12     -23.9856      1.00000
     13     -23.9746      1.00000
     14     -23.9524      1.00000
     15     -23.9168      1.00000
     16     -23.8820      1.00000
     17     -23.8784      1.00000
     18     -23.8550      1.00000
     19     -23.8437      1.00000
     20     -23.8433      1.00000
     21     -23.8204      1.00000
     22     -23.8203      1.00000
     23     -23.8082      1.00000
     24     -23.7853      1.00000
     25     -19.9960      1.00000
     26     -19.3249      1.00000
     27     -19.3171      1.00000
     28     -19.3168      1.00000
     29     -19.3112      1.00000
     30     -19.3019      1.00000
     31     -19.2948      1.00000
     32     -19.2946      1.00000
     33     -19.2894      1.00000
     34     -18.2901      1.00000
     35     -18.2475      1.00000
     36     -18.2257      1.00000
     37     -18.0899      1.00000
     38     -18.0813      1.00000
     39     -18.0466      1.00000
     40     -18.0274      1.00000
     41     -18.0116      1.00000
     42     -18.0110      1.00000
     43     -18.0058      1.00000
     44     -17.9900      1.00000
     45     -17.9898      1.00000
     46     -17.9400      1.00000
     47     -17.9323      1.00000
     48     -17.9292      1.00000
     49     -17.9035      1.00000
     50     -17.8863      1.00000
     51     -17.8853      1.00000
     52     -17.8763      1.00000
     53     -17.8710      1.00000
     54     -17.8650      1.00000
     55     -17.8526      1.00000
     56     -17.8517      1.00000
     57     -17.8165      1.00000
     58     -17.8110      1.00000
     59     -17.8093      1.00000
     60     -17.8053      1.00000
     61     -17.8016      1.00000
     62     -17.7940      1.00000
     63     -17.7896      1.00000
     64     -17.7852      1.00000
     65     -17.7743      1.00000
     66     -17.7734      1.00000
     67     -17.7703      1.00000
     68     -17.7400      1.00000
     69     -17.7298      1.00000
     70     -17.7235      1.00000
     71     -17.7094      1.00000
     72     -17.6824      1.00000
     73     -17.6627      1.00000
     74     -17.0601      1.00000
     75     -16.9167      1.00000
     76     -16.9156      1.00000
     77     -16.9153      1.00000
     78     -16.8070      1.00000
     79     -16.8062      1.00000
     80     -16.8055      1.00000
     81     -16.7324      1.00000
     82     -15.9783      1.00000
     83     -15.9588      1.00000
     84     -15.9215      1.00000
     85     -15.9211      1.00000
     86     -15.9073      1.00000
     87     -15.8355      1.00000
     88     -15.8275      1.00000
     89     -15.8239      1.00000
     90     -15.8196      1.00000
     91     -15.8057      1.00000
     92     -15.8005      1.00000
     93     -15.7533      1.00000
     94     -15.7443      1.00000
     95     -15.7405      1.00000
     96     -15.7317      1.00000
     97     -15.7230      1.00000
     98     -13.6942      1.00000
     99     -13.6820      1.00000
    100     -13.6354      1.00000
    101     -13.6276      1.00000
    102     -13.6222      1.00000
    103     -13.5651      1.00000
    104     -13.5544      1.00000
    105     -13.5526      1.00000
    106     -13.5430      1.00000
    107     -13.5317      1.00000
    108     -13.5247      1.00000
    109     -13.4737      1.00000
    110     -13.4734      1.00000
    111     -13.4603      1.00000
    112     -13.4351      1.00000
    113     -13.4200      1.00000
    114     -13.2639      1.00000
    115     -13.1134      1.00000
    116     -13.1109      1.00000
    117     -13.1026      1.00000
    118     -12.9276      1.00000
    119     -12.9215      1.00000
    120     -12.9208      1.00000
    121     -12.7369      1.00000
    122     -12.6231      1.00000
    123     -12.5959      1.00000
    124     -12.5057      1.00000
    125     -12.4002      1.00000
    126     -12.3927      1.00000
    127     -12.3751      1.00000
    128     -12.3268      1.00000
    129     -12.3097      1.00000
    130     -12.2903      1.00000
    131     -12.2684      1.00000
    132     -12.2578      1.00000
    133     -12.2408      1.00000
    134     -12.2235      1.00000
    135     -12.2227      1.00000
    136     -12.2098      1.00000
    137     -12.1463      1.00000
    138     -12.0822      1.00000
    139     -12.0812      1.00000
    140     -12.0747      1.00000
    141     -12.0700      1.00000
    142     -12.0568      1.00000
    143     -12.0539      1.00000
    144     -12.0525      1.00000
    145     -12.0482      1.00000
    146     -12.0361      1.00000
    147     -11.9702      1.00000
    148     -11.9513      1.00000
    149     -11.8274      1.00000
    150     -11.8046      1.00000
    151     -11.7922      1.00000
    152     -11.6807      1.00000
    153     -11.6651      1.00000
    154     -11.6484      1.00000
    155     -11.6438      1.00000
    156     -11.6306      1.00000
    157     -11.6233      1.00000
    158     -11.6087      1.00000
    159     -11.6010      1.00000
    160     -11.5883      1.00000
    161     -11.4334      1.00000
    162     -11.4319      1.00000
    163     -11.4267      1.00000
    164     -11.4042      1.00000
    165     -11.3794      1.00000
    166     -11.2749      1.00000
    167     -11.2556      1.00000
    168     -11.2448      1.00000
    169     -11.2005      1.00000
    170     -10.9960      1.00000
    171     -10.9679      1.00000
    172     -10.8177      1.00000
    173     -10.8131      1.00000
    174     -10.7939      1.00000
    175     -10.5028      1.00000
    176     -10.4933      1.00000
    177     -10.4735      1.00000
    178     -10.3985      1.00000
    179     -10.3825      1.00000
    180     -10.3660      1.00000
    181     -10.3367      1.00000
    182     -10.3172      1.00000
    183     -10.3081      1.00000
    184     -10.2491      1.00000
    185     -10.2103      1.00000
    186      -9.8958      1.00000
    187      -9.7523      1.00000
    188      -9.7506      1.00000
    189      -9.7490      1.00000
    190      -9.6688      1.00000
    191      -9.6604      1.00000
    192      -9.6594      1.00000
    193      -9.6484      1.00000
    194      -9.5368      1.00000
    195      -9.4362      1.00000
    196      -9.3838      1.00000
    197      -9.2681      1.00000
    198      -9.2671      1.00000
    199      -9.2484      1.00000
    200      -9.2303      1.00000
    201      -9.1934      1.00000
    202      -9.1837      1.00000
    203      -9.1351      1.00000
    204      -9.1279      1.00000
    205      -9.1164      1.00000
    206      -9.1030      1.00000
    207      -9.0989      1.00000
    208      -9.0867      1.00000
    209      -9.0771      1.00000
    210      -9.0747      1.00000
    211      -9.0493      1.00000
    212      -9.0428      1.00000
    213      -9.0399      1.00000
    214      -8.9087      1.00000
    215      -8.8914      1.00000
    216      -8.8880      1.00000
    217      -8.8810      1.00000
    218      -8.8750      1.00000
    219      -8.8608      1.00000
    220      -8.8180      1.00000
    221      -8.8153      1.00000
    222      -8.7958      1.00000
    223      -8.7591      1.00000
    224      -8.7520      1.00000
    225      -8.6812      1.00000
    226      -8.6613      1.00000
    227      -8.5253      1.00000
    228      -8.5161      1.00000
    229      -8.4801      1.00000
    230      -8.4514      1.00000
    231      -8.4372      1.00000
    232      -8.4263      1.00000
    233      -8.4171      1.00000
    234      -8.4098      1.00000
    235      -8.3994      1.00000
    236      -8.3892      1.00000
    237      -8.3854      1.00000
    238      -8.3677      1.00000
    239      -8.3298      1.00000
    240      -8.3117      1.00000
    241      -8.2701      1.00000
    242      -8.2563      1.00000
    243      -8.2318      1.00000
    244      -8.1858      1.00000
    245      -8.1805      1.00000
    246      -8.1686      1.00000
    247      -8.1676      1.00000
    248      -8.1539      1.00000
    249      -8.1313      1.00000
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    488       0.7416      0.00000
    489       0.9677      0.00000
    490       1.0364      0.00000
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    493       1.1924      0.00000
    494       1.2188      0.00000
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    500       1.3378      0.00000
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    590       3.8687      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2402      1.00000
      2     -24.1685      1.00000
      3     -24.1519      1.00000
      4     -24.1470      1.00000
      5     -24.1235      1.00000
      6     -24.0768      1.00000
      7     -24.0734      1.00000
      8     -24.0734      1.00000
      9     -24.0502      1.00000
     10     -24.0502      1.00000
     11     -23.9975      1.00000
     12     -23.9798      1.00000
     13     -23.9746      1.00000
     14     -23.9463      1.00000
     15     -23.9164      1.00000
     16     -23.8816      1.00000
     17     -23.8784      1.00000
     18     -23.8550      1.00000
     19     -23.8437      1.00000
     20     -23.8433      1.00000
     21     -23.8204      1.00000
     22     -23.8203      1.00000
     23     -23.8082      1.00000
     24     -23.7853      1.00000
     25     -19.3248      1.00000
     26     -19.3171      1.00000
     27     -19.3168      1.00000
     28     -19.3112      1.00000
     29     -19.3017      1.00000
     30     -19.2945      1.00000
     31     -19.2943      1.00000
     32     -19.2891      1.00000
     33     -18.4078      1.00000
     34     -18.2475      1.00000
     35     -18.2257      1.00000
     36     -18.1460      1.00000
     37     -18.0881      1.00000
     38     -18.0792      1.00000
     39     -18.0274      1.00000
     40     -18.0116      1.00000
     41     -18.0112      1.00000
     42     -18.0059      1.00000
     43     -17.9900      1.00000
     44     -17.9898      1.00000
     45     -17.9371      1.00000
     46     -17.9329      1.00000
     47     -17.9276      1.00000
     48     -17.9035      1.00000
     49     -17.8856      1.00000
     50     -17.8851      1.00000
     51     -17.8755      1.00000
     52     -17.8709      1.00000
     53     -17.8650      1.00000
     54     -17.8524      1.00000
     55     -17.8515      1.00000
     56     -17.8160      1.00000
     57     -17.8109      1.00000
     58     -17.8072      1.00000
     59     -17.8051      1.00000
     60     -17.8009      1.00000
     61     -17.7939      1.00000
     62     -17.7916      1.00000
     63     -17.7849      1.00000
     64     -17.7738      1.00000
     65     -17.7730      1.00000
     66     -17.7684      1.00000
     67     -17.7397      1.00000
     68     -17.7288      1.00000
     69     -17.7233      1.00000
     70     -17.7093      1.00000
     71     -17.6823      1.00000
     72     -17.6626      1.00000
     73     -17.6524      1.00000
     74     -17.0592      1.00000
     75     -16.9160      1.00000
     76     -16.9151      1.00000
     77     -16.9143      1.00000
     78     -16.8061      1.00000
     79     -16.8056      1.00000
     80     -16.8048      1.00000
     81     -16.7315      1.00000
     82     -15.9774      1.00000
     83     -15.9587      1.00000
     84     -15.9208      1.00000
     85     -15.9198      1.00000
     86     -15.9072      1.00000
     87     -15.8346      1.00000
     88     -15.8275      1.00000
     89     -15.8235      1.00000
     90     -15.8183      1.00000
     91     -15.8054      1.00000
     92     -15.8001      1.00000
     93     -15.7534      1.00000
     94     -15.7436      1.00000
     95     -15.7388      1.00000
     96     -15.7315      1.00000
     97     -15.7228      1.00000
     98     -13.6931      1.00000
     99     -13.6817      1.00000
    100     -13.6346      1.00000
    101     -13.6260      1.00000
    102     -13.6221      1.00000
    103     -13.5645      1.00000
    104     -13.5542      1.00000
    105     -13.5520      1.00000
    106     -13.5416      1.00000
    107     -13.5314      1.00000
    108     -13.5243      1.00000
    109     -13.4731      1.00000
    110     -13.4730      1.00000
    111     -13.4601      1.00000
    112     -13.4343      1.00000
    113     -13.4195      1.00000
    114     -13.2625      1.00000
    115     -13.1127      1.00000
    116     -13.1101      1.00000
    117     -13.1012      1.00000
    118     -12.9271      1.00000
    119     -12.9207      1.00000
    120     -12.9199      1.00000
    121     -12.7363      1.00000
    122     -12.6178      1.00000
    123     -12.5954      1.00000
    124     -12.5047      1.00000
    125     -12.3998      1.00000
    126     -12.3921      1.00000
    127     -12.3740      1.00000
    128     -12.3210      1.00000
    129     -12.3087      1.00000
    130     -12.2902      1.00000
    131     -12.2653      1.00000
    132     -12.2576      1.00000
    133     -12.2405      1.00000
    134     -12.2235      1.00000
    135     -12.2220      1.00000
    136     -12.2087      1.00000
    137     -12.1413      1.00000
    138     -12.0809      1.00000
    139     -12.0805      1.00000
    140     -12.0746      1.00000
    141     -12.0678      1.00000
    142     -12.0560      1.00000
    143     -12.0533      1.00000
    144     -12.0524      1.00000
    145     -12.0482      1.00000
    146     -12.0333      1.00000
    147     -11.9694      1.00000
    148     -11.9502      1.00000
    149     -11.8203      1.00000
    150     -11.8038      1.00000
    151     -11.7921      1.00000
    152     -11.6789      1.00000
    153     -11.6647      1.00000
    154     -11.6437      1.00000
    155     -11.6432      1.00000
    156     -11.6304      1.00000
    157     -11.6230      1.00000
    158     -11.6086      1.00000
    159     -11.5996      1.00000
    160     -11.5875      1.00000
    161     -11.4330      1.00000
    162     -11.4310      1.00000
    163     -11.4266      1.00000
    164     -11.4006      1.00000
    165     -11.3788      1.00000
    166     -11.2726      1.00000
    167     -11.2553      1.00000
    168     -11.2447      1.00000
    169     -11.1986      1.00000
    170     -10.9925      1.00000
    171     -10.9677      1.00000
    172     -10.8121      1.00000
    173     -10.8117      1.00000
    174     -10.7938      1.00000
    175     -10.5016      1.00000
    176     -10.4927      1.00000
    177     -10.4727      1.00000
    178     -10.3955      1.00000
    179     -10.3816      1.00000
    180     -10.3653      1.00000
    181     -10.3336      1.00000
    182     -10.3162      1.00000
    183     -10.3081      1.00000
    184     -10.2413      1.00000
    185     -10.2101      1.00000
    186      -9.8945      1.00000
    187      -9.7519      1.00000
    188      -9.7503      1.00000
    189      -9.7469      1.00000
    190      -9.6687      1.00000
    191      -9.6598      1.00000
    192      -9.6584      1.00000
    193      -9.6444      1.00000
    194      -9.5308      1.00000
    195      -9.4315      1.00000
    196      -9.3836      1.00000
    197      -9.2637      1.00000
    198      -9.2635      1.00000
    199      -9.2481      1.00000
    200      -9.2293      1.00000
    201      -9.1853      1.00000
    202      -9.1780      1.00000
    203      -9.1351      1.00000
    204      -9.1273      1.00000
    205      -9.1155      1.00000
    206      -9.1025      1.00000
    207      -9.0988      1.00000
    208      -9.0857      1.00000
    209      -9.0764      1.00000
    210      -9.0738      1.00000
    211      -9.0489      1.00000
    212      -9.0399      1.00000
    213      -9.0397      1.00000
    214      -8.9084      1.00000
    215      -8.8878      1.00000
    216      -8.8862      1.00000
    217      -8.8807      1.00000
    218      -8.8699      1.00000
    219      -8.8581      1.00000
    220      -8.8179      1.00000
    221      -8.8020      1.00000
    222      -8.7958      1.00000
    223      -8.7535      1.00000
    224      -8.7519      1.00000
    225      -8.6812      1.00000
    226      -8.6611      1.00000
    227      -8.5178      1.00000
    228      -8.5116      1.00000
    229      -8.4601      1.00000
    230      -8.4513      1.00000
    231      -8.4369      1.00000
    232      -8.4257      1.00000
    233      -8.4169      1.00000
    234      -8.4098      1.00000
    235      -8.3921      1.00000
    236      -8.3839      1.00000
    237      -8.3672      1.00000
    238      -8.3256      1.00000
    239      -8.3202      1.00000
    240      -8.3098      1.00000
    241      -8.2678      1.00000
    242      -8.2547      1.00000
    243      -8.2318      1.00000
    244      -8.1788      1.00000
    245      -8.1759      1.00000
    246      -8.1674      1.00000
    247      -8.1670      1.00000
    248      -8.1385      1.00000
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    459      -1.9696      0.00000
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    461      -1.4474      0.00000
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    463      -0.9976      0.00000
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    490       1.0384      0.00000
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    521       1.7580      0.00000
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    530       2.0793      0.00000
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    588       3.8368      0.00000
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    590       3.8696      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
 -8.261  -0.000  -0.000   0.000   0.000  -8.617  -0.000  -0.000
 -0.000  -8.273   0.000   0.000  -0.000  -0.000  -8.628   0.000
 -0.000   0.000  -8.708  -0.000   0.352  -0.000   0.000  -9.043
  0.000   0.000  -0.000  -9.202   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.352   0.000  -8.276   0.000  -0.000   0.336
 -8.617  -0.000  -0.000   0.000   0.000  -8.914  -0.000  -0.000
 -0.000  -8.628   0.000   0.000  -0.000  -0.000  -8.925   0.000
 -0.000   0.000  -9.043  -0.000   0.336  -0.000   0.000  -9.321
  0.000   0.000  -0.000  -9.514   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.336   0.000  -8.630  -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  -0.001   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
 -8.261  -0.000  -0.000   0.000   0.000  -8.617  -0.000  -0.000
 -0.000  -8.273   0.000   0.000  -0.000  -0.000  -8.628   0.000
 -0.000   0.000  -8.708  -0.000   0.352  -0.000   0.000  -9.043
  0.000   0.000  -0.000  -9.202   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.352   0.000  -8.276   0.000  -0.000   0.336
 -8.617  -0.000  -0.000   0.000   0.000  -8.914  -0.000  -0.000
 -0.000  -8.628   0.000   0.000  -0.000  -0.000  -8.925   0.000
 -0.000   0.000  -9.043  -0.000   0.336  -0.000   0.000  -9.321
  0.000   0.000  -0.000  -9.514   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.336   0.000  -8.630   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  -0.001   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  -1.065  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.010   0.000
  0.000   3.518   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   4.947  -0.000   0.090  -0.000  -0.000  -2.728  -0.000  -0.330  -1.677   0.252  -0.142  -0.000  -0.000   0.003
  0.000   0.000  -0.000   3.123   0.000   0.000   0.000  -0.000  -4.424   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.090   0.000   4.864   0.000   0.000  -0.318   0.000  -2.794  -2.451   0.345   0.042  -0.000  -0.000   0.002
 -1.065  -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  -2.728  -0.000  -0.318   0.000  -0.000   2.448   0.000   0.524   1.629  -0.315   0.122   0.000   0.000  -0.007
  0.000   0.000  -0.000  -4.424   0.000  -0.000  -0.000   0.000   6.699  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.330   0.000  -2.794  -0.000  -0.000   0.524  -0.000   2.641   2.372  -0.447  -0.035   0.000   0.000   0.000
  0.000   0.000  -1.677  -0.000  -2.451  -0.000  -0.000   1.629   0.000   2.372   2.868  -0.552   0.009   0.000   0.000  -0.001
 -0.000  -0.000   0.252   0.000   0.345   0.000   0.000  -0.315  -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   0.122   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   0.656   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        0.511   0.640   8.396   9.548
  3        0.510   0.637   8.395   9.541
  4        0.510   0.637   8.395   9.541
  5        0.510   0.637   8.391   9.537
  6        0.510   0.637   8.391   9.537
  7        0.510   0.637   8.394   9.541
  8        0.510   0.637   8.394   9.541
  9        0.510   0.638   8.395   9.543
 10        0.510   0.638   8.395   9.543
 11        0.511   0.638   8.395   9.543
 12        0.501   0.728   8.243   9.472
 13        0.651   0.046   0.000   0.697
 14        0.652   0.046   0.000   0.697
 15        0.652   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        0.652   0.046   0.000   0.697
 19        0.651   0.046   0.000   0.697
 20        0.652   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        0.652   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        0.652   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        0.652   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        0.652   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   0.697
 49        0.648   0.048   0.000   0.697
 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   0.697
 53        0.648   0.048   0.000   0.696
 54        0.648   0.048   0.000   0.696
 55        0.648   0.048   0.000   0.697
 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   0.696
 59        0.648   0.048   0.000   0.696
 60        0.648   0.048   0.000   0.697
 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        0.642   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        0.642   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        0.860   1.769   0.000   2.629
 86        0.860   1.769   0.000   2.629
 87        0.860   1.769   0.000   2.629
 88        0.860   1.769   0.000   2.629
 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   1.770   0.000   2.629
 94        0.860   1.771   0.000   2.631
 95        0.860   1.769   0.000   2.629
 96        0.860   1.770   0.000   2.630
 97        0.860   1.771   0.000   2.631
 98        0.860   1.770   0.000   2.629
 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   2.629
102        0.860   1.771   0.000   2.631
103        0.860   1.770   0.000   2.630
104        0.860   1.769   0.000   2.629
105        0.860   1.770   0.000   2.629
106        0.860   1.771   0.000   2.631
107        0.860   1.769   0.000   2.629
108        0.860   1.770   0.000   2.630
109        0.864   1.780   0.000   2.644
110        0.865   1.780   0.000   2.645
111        0.865   1.780   0.000   2.645
112        0.864   1.780   0.000   2.644
113        0.864   1.780   0.000   2.644
114        0.865   1.780   0.000   2.645
115        0.864   1.780   0.000   2.644
116        0.865   1.780   0.000   2.645
117        0.864   1.780   0.000   2.644
118        0.865   1.779   0.000   2.644
119        0.864   1.779   0.000   2.644
120        0.864   1.779   0.000   2.644
121        0.865   1.779   0.000   2.644
122        0.864   1.780   0.000   2.644
123        0.864   1.779   0.000   2.644
124        0.864   1.779   0.000   2.644
125        0.864   1.780   0.000   2.644
126        0.865   1.779   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   1.780   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        0.859   1.797   0.000   2.656
134        0.859   1.796   0.000   2.655
135        0.859   1.796   0.000   2.655
136        0.859   1.797   0.000   2.656
137        0.859   1.797   0.000   2.656
138        0.859   1.796   0.000   2.655
139        0.859   1.796   0.000   2.655
140        0.859   1.797   0.000   2.656
141        0.859   1.796   0.000   2.656
142        0.859   1.796   0.000   2.655
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   2.655
147        0.859   1.797   0.000   2.656
148        0.859   1.797   0.000   2.656
149        0.859   1.796   0.000   2.656
150        0.859   1.796   0.000   2.655
151        0.859   1.797   0.000   2.656
152        0.859   1.797   0.000   2.656
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   2.656
156        0.859   1.797   0.000   2.656
157        0.865   1.778   0.000   2.642
158        0.865   1.777   0.000   2.642
159        0.865   1.777   0.000   2.642
160        0.865   1.778   0.000   2.642
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   2.643
166        0.865   1.775   0.000   2.639
167        0.865   1.778   0.000   2.642
168        0.865   1.778   0.000   2.643
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   2.643
176        0.865   1.778   0.000   2.642
177        0.865   1.778   0.000   2.643
178        0.865   1.775   0.000   2.639
179        0.865   1.778   0.000   2.642
180        0.865   1.778   0.000   2.643
181        0.865   1.778   0.000   2.642
182        0.865   1.778   0.000   2.643
183        0.865   1.778   0.000   2.643
184        0.865   1.778   0.000   2.642
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   2.642
188        0.865   1.778   0.000   2.643
189        0.865   1.778   0.000   2.642
190        0.868   1.777   0.000   2.645
191        0.865   1.778   0.000   2.642
192        0.865   1.778   0.000   2.642
193        0.865   1.778   0.000   2.642
194        0.868   1.777   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   1.777   0.000   2.642
198        0.868   1.777   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        1.233   2.632   0.000   3.866
206        1.233   2.632   0.000   3.866
207        1.233   2.632   0.000   3.866
208        1.233   2.632   0.000   3.866
209        1.233   2.632   0.000   3.866
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   2.633   0.000   3.866
214        1.232   2.634   0.000   3.867
215        1.233   2.632   0.000   3.866
216        1.233   2.633   0.000   3.866
217        1.233   2.633   0.000   3.866
218        1.232   2.634   0.000   3.867
219        1.233   2.632   0.000   3.866
220        1.233   2.633   0.000   3.866
221        1.233   2.633   0.000   3.866
222        1.232   2.634   0.000   3.867
223        1.233   2.633   0.000   3.866
224        1.233   2.632   0.000   3.866
225        1.233   2.633   0.000   3.866
226        1.232   2.634   0.000   3.867
227        1.233   2.632   0.000   3.866
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   2.633   0.000   3.866
232        1.233   2.632   0.000   3.866
233        1.233   2.632   0.000   3.866
234        1.233   2.633   0.000   3.866
235        1.233   2.632   0.000   3.866
236        1.233   2.633   0.000   3.866
237        1.233   2.633   0.000   3.866
238        1.233   2.635   0.000   3.868
239        1.233   2.632   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   2.635   0.000   3.868
243        1.233   2.632   0.000   3.866
244        1.233   2.632   0.000   3.866
245        1.233   2.633   0.000   3.866
246        1.233   2.635   0.000   3.868
247        1.233   2.632   0.000   3.866
248        1.233   2.632   0.000   3.866
249        1.233   2.633   0.000   3.866
250        1.233   2.635   0.000   3.868
251        1.233   2.632   0.000   3.866
252        1.233   2.632   0.000   3.866
253        1.598   3.153   0.000   4.751
------------------------------------------------
tot      217.155 354.296 100.578 672.030
 


 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   0.017   0.018
  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       -0.001   0.043   0.535   0.576
 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       -0.000  -0.000   0.000  -0.000
 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  -0.000
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  -0.000
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   0.001   0.000   0.001
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   0.001   0.000   0.001
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   0.001   0.000   0.001
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  -0.000   0.000  -0.000
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   0.002   0.000   0.002
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  -0.000   0.000  -0.000
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  -0.001
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  -0.000   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  -0.000   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        0.000   0.000   0.000   0.000
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        0.001   0.003   0.000   0.004
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        0.001   0.003   0.000   0.004
219        0.000  -0.000   0.000  -0.000
220       -0.000  -0.000   0.000  -0.000
221       -0.000  -0.000   0.000  -0.000
222        0.001   0.003   0.000   0.004
223       -0.000  -0.000   0.000  -0.000
224        0.000  -0.000   0.000  -0.000
225       -0.000  -0.000   0.000  -0.000
226        0.001   0.003   0.000   0.004
227        0.000  -0.000   0.000  -0.000
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        0.000   0.000   0.000   0.000
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        0.001   0.003   0.000   0.004
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        0.001   0.003   0.000   0.004
243       -0.000   0.000   0.000   0.000
244       -0.000  -0.000   0.000  -0.000
245       -0.000  -0.000   0.000  -0.000
246        0.001   0.003   0.000   0.004
247       -0.000  -0.000   0.000  -0.000
248       -0.000   0.000   0.000   0.000
249       -0.000  -0.000   0.000  -0.000
250        0.001   0.003   0.000   0.004
251       -0.000  -0.000   0.000  -0.000
252       -0.000   0.000   0.000   0.000
253        0.014   0.998   0.000   1.012
------------------------------------------------
tot        0.024   1.073   0.569   1.666
 
    FORLOC:  cpu time    0.2295: real time    0.2295
    FORNL :  cpu time   14.0619: real time   14.0644
    STRESS:  cpu time   20.9310: real time   20.9347
    FORCOR:  cpu time    0.6919: real time    0.6921
    OFIELD:  cpu time    0.0016: real time    0.0017

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

         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)  -16.41871

 E6    (eV) :   -11.4653
 E8    (eV) :    -4.9534
 % E8        : 30.17
    FORVDW:  cpu time    2.6444: real time    2.6449

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   619.94480   619.94480   619.94480
  Ewald   19150.22453 21169.34418 21450.97454    -0.00269     0.00271    -0.01596
  Hartree 32586.11056 34427.23600 34834.23487     0.00124    -0.00402    -0.02446
  E(xc)   -3745.89896 -3744.62806 -3745.38831    -0.00003     0.00003     0.00003
  Local  -63409.53178-67259.37832-67979.44454     0.00045     0.00297     0.04185
  n-local -1342.97035 -1346.11829 -1348.18883    -0.00000    -0.00014     0.00029
  augment  2127.56304  2120.30248  2133.58115     0.00011    -0.00009    -0.00031
  Kinetic 14022.04841 14020.38105 14041.77030     0.00113    -0.00018    -0.00166
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -7.46532    -7.46467    -7.48538    -0.00000     0.00001    -0.00000
  -------------------------------------------------------------------------------------
  Total       0.02494    -0.38080    -0.00141     0.00020     0.00128    -0.00022
  in kB       0.00626    -0.09561    -0.00035     0.00005     0.00032    -0.00006
  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
 -----------------------------------------------------------------------------------------------
   0.343E-02 -.555E+03 -.598E-04   -.347E-02 0.555E+03 0.603E-04   -.352E-03 -.447E-01 -.147E-03
   0.849E-03 0.552E+03 0.225E-02   -.847E-03 -.552E+03 -.237E-02   0.852E-04 0.404E-01 0.181E-03
   0.200E-02 0.545E+01 -.548E+03   -.215E-02 -.543E+01 0.548E+03   0.444E-03 -.293E-01 -.424E-01
   0.307E-02 0.545E+01 0.548E+03   -.306E-02 -.542E+01 -.548E+03   -.262E-03 -.295E-01 0.426E-01
   0.560E+03 -.234E+02 -.897E-03   -.560E+03 0.236E+02 0.954E-03   -.195E-01 -.123E+00 0.252E-03
   -.560E+03 -.234E+02 0.535E-03   0.560E+03 0.236E+02 -.459E-03   0.195E-01 -.123E+00 -.191E-03
   0.555E+03 0.324E+01 0.675E-03   -.555E+03 -.321E+01 -.730E-03   0.435E-01 -.250E-01 -.205E-03
   -.555E+03 0.324E+01 0.107E-02   0.555E+03 -.322E+01 -.104E-02   -.437E-01 -.251E-01 -.244E-03
   -.220E-02 -.265E+01 -.552E+03   0.227E-02 0.264E+01 0.552E+03   0.112E-03 0.122E-01 -.449E-01
   0.705E-03 -.265E+01 0.552E+03   -.667E-03 0.264E+01 -.552E+03   -.272E-03 0.119E-01 0.451E-01
   -.141E-02 -.564E+03 0.267E-02   0.146E-02 0.564E+03 -.272E-02   0.688E-04 -.370E-01 -.883E-05
   -.306E-03 0.365E+03 0.106E-03   0.288E-03 -.369E+03 -.170E-03   0.129E-04 0.411E+01 0.131E-03
   -.454E+02 0.361E+02 -.447E+02   0.477E+02 -.408E+02 0.470E+02   -.225E+01 0.472E+01 -.225E+01
   0.459E+02 -.372E+02 0.443E+02   -.482E+02 0.419E+02 -.465E+02   0.226E+01 -.471E+01 0.224E+01
   0.459E+02 -.372E+02 -.443E+02   -.482E+02 0.419E+02 0.465E+02   0.226E+01 -.471E+01 -.224E+01
   -.454E+02 0.361E+02 0.447E+02   0.477E+02 -.408E+02 -.470E+02   -.225E+01 0.472E+01 0.225E+01
   0.454E+02 0.361E+02 0.447E+02   -.477E+02 -.408E+02 -.470E+02   0.225E+01 0.472E+01 0.225E+01
   -.459E+02 -.372E+02 -.443E+02   0.482E+02 0.419E+02 0.465E+02   -.226E+01 -.471E+01 -.224E+01
   0.454E+02 0.361E+02 -.447E+02   -.477E+02 -.408E+02 0.470E+02   0.225E+01 0.472E+01 -.225E+01
   -.459E+02 -.372E+02 0.443E+02   0.482E+02 0.419E+02 -.465E+02   -.226E+01 -.471E+01 0.224E+01
   0.364E+02 -.450E+02 -.447E+02   -.411E+02 0.473E+02 0.470E+02   0.472E+01 -.225E+01 -.225E+01
   -.350E+02 0.456E+02 0.418E+02   0.397E+02 -.479E+02 -.441E+02   -.473E+01 0.225E+01 0.228E+01
   -.453E+02 -.451E+02 0.367E+02   0.475E+02 0.473E+02 -.414E+02   -.225E+01 -.225E+01 0.472E+01
   0.455E+02 0.452E+02 -.370E+02   -.478E+02 -.475E+02 0.417E+02   0.225E+01 0.226E+01 -.472E+01
   -.350E+02 0.456E+02 -.418E+02   0.397E+02 -.479E+02 0.441E+02   -.473E+01 0.225E+01 -.228E+01
   0.364E+02 -.450E+02 0.447E+02   -.411E+02 0.473E+02 -.470E+02   0.472E+01 -.225E+01 0.225E+01
   0.453E+02 -.451E+02 0.367E+02   -.475E+02 0.473E+02 -.414E+02   0.225E+01 -.225E+01 0.472E+01
   -.455E+02 0.452E+02 -.370E+02   0.478E+02 -.475E+02 0.417E+02   -.225E+01 0.226E+01 -.472E+01
   -.364E+02 -.450E+02 0.447E+02   0.411E+02 0.473E+02 -.470E+02   -.472E+01 -.226E+01 0.225E+01
   0.350E+02 0.456E+02 -.418E+02   -.397E+02 -.479E+02 0.441E+02   0.473E+01 0.225E+01 -.228E+01
   0.455E+02 0.452E+02 0.370E+02   -.478E+02 -.475E+02 -.417E+02   0.225E+01 0.226E+01 0.472E+01
   -.453E+02 -.451E+02 -.367E+02   0.475E+02 0.473E+02 0.414E+02   -.225E+01 -.225E+01 -.472E+01
   -.364E+02 -.450E+02 -.447E+02   0.411E+02 0.473E+02 0.470E+02   -.472E+01 -.225E+01 -.225E+01
   0.350E+02 0.456E+02 0.418E+02   -.397E+02 -.479E+02 -.441E+02   0.473E+01 0.225E+01 0.228E+01
   0.453E+02 -.451E+02 -.367E+02   -.475E+02 0.473E+02 0.414E+02   0.225E+01 -.225E+01 -.472E+01
   -.455E+02 0.452E+02 0.370E+02   0.478E+02 -.475E+02 -.417E+02   -.225E+01 0.226E+01 0.472E+01
   0.187E+02 0.141E+02 -.103E+03   -.221E+02 -.150E+02 0.108E+03   0.343E+01 0.935E+00 -.474E+01
   -.183E+02 -.126E+02 0.102E+03   0.218E+02 0.135E+02 -.107E+03   -.343E+01 -.937E+00 0.475E+01
   -.183E+02 -.126E+02 -.102E+03   0.218E+02 0.135E+02 0.107E+03   -.343E+01 -.937E+00 -.475E+01
   0.187E+02 0.141E+02 0.103E+03   -.221E+02 -.150E+02 -.108E+03   0.343E+01 0.935E+00 0.474E+01
   -.187E+02 0.141E+02 -.103E+03   0.221E+02 -.150E+02 0.108E+03   -.343E+01 0.935E+00 -.474E+01
   0.183E+02 -.126E+02 0.102E+03   -.218E+02 0.135E+02 -.107E+03   0.343E+01 -.937E+00 0.475E+01
   0.183E+02 -.126E+02 -.102E+03   -.218E+02 0.135E+02 0.107E+03   0.343E+01 -.937E+00 -.475E+01
   -.187E+02 0.141E+02 0.103E+03   0.221E+02 -.150E+02 -.108E+03   -.343E+01 0.935E+00 0.474E+01
   -.104E+03 0.178E+02 0.140E+02   0.109E+03 -.212E+02 -.150E+02   -.474E+01 0.343E+01 0.949E+00
   0.105E+03 -.204E+02 -.147E+02   -.110E+03 0.238E+02 0.156E+02   0.473E+01 -.344E+01 -.943E+00
   0.135E+02 -.104E+03 0.189E+02   -.145E+02 0.108E+03 -.223E+02   0.943E+00 -.474E+01 0.343E+01
   -.134E+02 0.104E+03 -.189E+02   0.144E+02 -.108E+03 0.224E+02   -.943E+00 0.474E+01 -.343E+01
   -.104E+03 0.178E+02 -.140E+02   0.109E+03 -.212E+02 0.150E+02   -.474E+01 0.343E+01 -.949E+00
   0.105E+03 -.204E+02 0.147E+02   -.110E+03 0.238E+02 -.156E+02   0.473E+01 -.344E+01 0.943E+00
   -.135E+02 -.104E+03 -.189E+02   0.145E+02 0.108E+03 0.223E+02   -.943E+00 -.474E+01 -.343E+01
   0.134E+02 0.104E+03 0.189E+02   -.144E+02 -.108E+03 -.224E+02   0.943E+00 0.474E+01 0.343E+01
   0.104E+03 0.178E+02 0.140E+02   -.109E+03 -.212E+02 -.150E+02   0.474E+01 0.343E+01 0.949E+00
   -.105E+03 -.204E+02 -.147E+02   0.110E+03 0.238E+02 0.156E+02   -.473E+01 -.344E+01 -.943E+00
   -.134E+02 0.104E+03 0.189E+02   0.144E+02 -.108E+03 -.224E+02   -.943E+00 0.474E+01 0.343E+01
   0.135E+02 -.104E+03 -.189E+02   -.145E+02 0.108E+03 0.223E+02   0.942E+00 -.474E+01 -.343E+01
   0.104E+03 0.178E+02 -.140E+02   -.109E+03 -.212E+02 0.150E+02   0.474E+01 0.343E+01 -.949E+00
   -.105E+03 -.204E+02 0.147E+02   0.110E+03 0.238E+02 -.156E+02   -.473E+01 -.344E+01 0.943E+00
   -.135E+02 -.104E+03 0.189E+02   0.145E+02 0.108E+03 -.223E+02   -.943E+00 -.474E+01 0.343E+01
   0.134E+02 0.104E+03 -.189E+02   -.144E+02 -.108E+03 0.224E+02   0.943E+00 0.474E+01 -.343E+01
   0.134E+02 0.185E+02 -.103E+03   -.143E+02 -.219E+02 0.108E+03   0.940E+00 0.343E+01 -.473E+01
   -.132E+02 -.191E+02 0.103E+03   0.142E+02 0.225E+02 -.108E+03   -.942E+00 -.343E+01 0.474E+01
   -.132E+02 -.191E+02 -.103E+03   0.142E+02 0.225E+02 0.108E+03   -.942E+00 -.343E+01 -.474E+01
   0.134E+02 0.185E+02 0.103E+03   -.143E+02 -.219E+02 -.108E+03   0.940E+00 0.343E+01 0.473E+01
   -.134E+02 0.185E+02 0.103E+03   0.143E+02 -.219E+02 -.108E+03   -.940E+00 0.343E+01 0.473E+01
   0.132E+02 -.191E+02 -.103E+03   -.142E+02 0.225E+02 0.108E+03   0.942E+00 -.343E+01 -.474E+01
   -.134E+02 0.185E+02 -.103E+03   0.143E+02 -.219E+02 0.108E+03   -.940E+00 0.343E+01 -.473E+01
   0.132E+02 -.191E+02 0.103E+03   -.142E+02 0.225E+02 -.108E+03   0.942E+00 -.343E+01 0.474E+01
   0.187E+02 -.104E+03 0.139E+02   -.221E+02 0.109E+03 -.149E+02   0.343E+01 -.474E+01 0.946E+00
   -.127E+02 0.104E+03 -.233E+02   0.161E+02 -.109E+03 0.239E+02   -.346E+01 0.490E+01 -.591E+00
   -.104E+03 0.138E+02 0.189E+02   0.109E+03 -.147E+02 -.223E+02   -.474E+01 0.940E+00 0.343E+01
   0.104E+03 -.134E+02 -.191E+02   -.109E+03 0.143E+02 0.225E+02   0.473E+01 -.939E+00 -.343E+01
   0.187E+02 -.104E+03 -.139E+02   -.221E+02 0.109E+03 0.149E+02   0.343E+01 -.474E+01 -.946E+00
   -.127E+02 0.104E+03 0.233E+02   0.161E+02 -.109E+03 -.239E+02   -.346E+01 0.490E+01 0.591E+00
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   -.117E+03 0.271E+03 -.489E+02   0.106E+03 -.274E+03 0.313E+02   0.110E+02 0.304E+01 0.177E+02
   0.117E+03 -.272E+03 0.489E+02   -.106E+03 0.276E+03 -.313E+02   -.110E+02 -.306E+01 -.177E+02
   0.274E+03 -.560E+02 -.118E+03   -.277E+03 0.385E+02 0.107E+03   0.307E+01 0.175E+02 0.108E+02
   -.281E+03 0.262E+02 0.123E+03   0.284E+03 -.850E+01 -.112E+03   -.333E+01 -.177E+02 -.110E+02
   -.117E+03 -.272E+03 -.489E+02   0.106E+03 0.276E+03 0.313E+02   0.110E+02 -.306E+01 0.177E+02
   0.117E+03 0.271E+03 0.489E+02   -.106E+03 -.274E+03 -.313E+02   -.110E+02 0.304E+01 -.177E+02
   0.116E+03 -.505E+02 -.271E+03   -.105E+03 0.329E+02 0.274E+03   -.110E+02 0.177E+02 -.306E+01
   -.116E+03 0.482E+02 0.271E+03   0.106E+03 -.306E+02 -.274E+03   0.110E+02 -.177E+02 0.307E+01
   -.116E+03 0.482E+02 -.271E+03   0.106E+03 -.306E+02 0.274E+03   0.110E+02 -.177E+02 -.307E+01
   0.116E+03 -.505E+02 0.271E+03   -.105E+03 0.329E+02 -.274E+03   -.110E+02 0.177E+02 0.306E+01
   -.116E+03 -.505E+02 0.271E+03   0.105E+03 0.329E+02 -.274E+03   0.110E+02 0.177E+02 0.306E+01
   0.116E+03 0.482E+02 -.271E+03   -.106E+03 -.306E+02 0.274E+03   -.110E+02 -.177E+02 -.307E+01
   -.116E+03 -.505E+02 -.271E+03   0.105E+03 0.329E+02 0.274E+03   0.110E+02 0.177E+02 -.306E+01
   0.116E+03 0.482E+02 0.271E+03   -.106E+03 -.306E+02 -.274E+03   -.110E+02 -.177E+02 0.307E+01
   -.504E+02 -.276E+03 0.118E+03   0.328E+02 0.279E+03 -.107E+03   0.177E+02 -.313E+01 -.110E+02
   0.723E+02 0.219E+03 -.137E+03   -.554E+02 -.222E+03 0.127E+03   -.169E+02 0.347E+01 0.987E+01
   -.272E+03 0.118E+03 -.483E+02   0.276E+03 -.107E+03 0.307E+02   -.305E+01 -.110E+02 0.177E+02
   0.273E+03 -.115E+03 0.474E+02   -.276E+03 0.104E+03 -.298E+02   0.305E+01 0.110E+02 -.177E+02
   -.504E+02 -.276E+03 -.118E+03   0.328E+02 0.279E+03 0.107E+03   0.177E+02 -.313E+01 0.110E+02
   0.723E+02 0.219E+03 0.137E+03   -.554E+02 -.222E+03 -.127E+03   -.169E+02 0.347E+01 -.987E+01
   0.272E+03 0.118E+03 -.483E+02   -.276E+03 -.107E+03 0.307E+02   0.305E+01 -.110E+02 0.177E+02
   -.273E+03 -.115E+03 0.474E+02   0.276E+03 0.104E+03 -.297E+02   -.305E+01 0.110E+02 -.177E+02
   0.504E+02 -.276E+03 -.118E+03   -.328E+02 0.279E+03 0.107E+03   -.177E+02 -.313E+01 0.110E+02
   -.723E+02 0.219E+03 0.137E+03   0.554E+02 -.222E+03 -.127E+03   0.169E+02 0.347E+01 -.987E+01
   0.273E+03 -.115E+03 -.474E+02   -.276E+03 0.104E+03 0.297E+02   0.305E+01 0.110E+02 0.177E+02
   -.272E+03 0.118E+03 0.483E+02   0.276E+03 -.107E+03 -.307E+02   -.305E+01 -.110E+02 -.177E+02
   0.504E+02 -.276E+03 0.118E+03   -.328E+02 0.279E+03 -.107E+03   -.177E+02 -.313E+01 -.110E+02
   -.723E+02 0.219E+03 -.137E+03   0.554E+02 -.222E+03 0.127E+03   0.169E+02 0.347E+01 0.987E+01
   -.273E+03 -.115E+03 -.474E+02   0.276E+03 0.104E+03 0.298E+02   -.305E+01 0.110E+02 0.177E+02
   0.272E+03 0.118E+03 0.483E+02   -.276E+03 -.107E+03 -.307E+02   0.305E+01 -.110E+02 -.177E+02
   0.356E-03 0.724E+03 -.222E-04   -.350E-03 -.737E+03 0.824E-05   -.200E-05 0.129E+02 0.179E-04
 -----------------------------------------------------------------------------------------------
   -.847E-04 -.218E+02 0.675E-03   0.135E-11 0.000E+00 -.956E-12   -.340E-03 0.218E+02 0.211E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00001      2.30683      0.00000        -0.000364     -0.002376     -0.000142
      0.00000     16.24246      0.00000         0.000082      0.005005      0.000062
      9.27405      9.27478      2.30735         0.000298      0.000798     -0.001794
      9.27406      9.27478     16.24074        -0.000230      0.000731      0.001932
      6.96771      0.00237      9.27405         0.005023     -0.000512      0.000291
     11.58039      0.00237      9.27405        -0.004966     -0.000479     -0.000116
      6.96720      9.27493      0.00000         0.002469      0.001721     -0.000257
     11.58091      9.27493      0.00000        -0.002639      0.001551     -0.000209
      0.00000      0.00029      2.30658         0.000163      0.001158     -0.002204
      0.00001      0.00029     16.24152        -0.000223      0.000915      0.002283
      9.27405      2.31071      9.27405         0.000111     -0.002425     -0.000055
      9.27405     16.12246      9.27405        -0.000005      0.007988      0.000063
     14.31435      2.00088      5.04029         0.004346     -0.004060      0.004626
      4.23013     16.55028     13.51335        -0.002648      0.004069     -0.004021
      4.23015     16.55029      5.03475        -0.002716      0.004045      0.003977
     14.31436      2.00090     13.50778         0.004494     -0.004283     -0.004702
      4.23377      2.00088     13.50781        -0.004440     -0.004265     -0.004749
     14.31797     16.55028      5.03475         0.002665      0.004047      0.004057
      4.23376      2.00089      5.04030        -0.004418     -0.004160      0.004682
     14.31795     16.55030     13.51337         0.002782      0.004275     -0.004149
     11.27505      5.04119      5.04017        -0.004860      0.005891      0.004217
      7.27105     13.51245     13.50485         0.004113     -0.002976     -0.002437
     14.31450      5.04030      2.00072         0.005136      0.005271     -0.005942
      4.23358     13.50639     16.54803        -0.006665     -0.006047      0.005555
      7.27105     13.51245      5.04325         0.004119     -0.002984      0.002429
     11.27505      5.04118     13.50794        -0.005275      0.006115     -0.004451
      4.23361      5.04031      2.00072        -0.005196      0.005304     -0.006029
     14.31454     13.50639     16.54802         0.006597     -0.006076      0.005586
      7.27304      5.04120     13.50791         0.005226      0.006039     -0.004349
     11.27706     13.51244      5.04325        -0.004027     -0.002896      0.002384
      4.23357     13.50639      2.00008        -0.006686     -0.006115     -0.005701
     14.31453      5.04031     16.54736         0.005087      0.005324      0.005922
      7.27306      5.04119      5.04017         0.004958      0.005962      0.004250
     11.27707     13.51244     13.50483        -0.003903     -0.002863     -0.002331
      4.23360      5.04032     16.54736        -0.005190      0.005296      0.006059
     14.31454     13.50638      2.00008         0.006705     -0.006088     -0.005684
     10.28760      6.84448      4.06799        -0.000419      0.002585      0.002100
      8.25954     11.70429     14.47793        -0.000631     -0.001885     -0.002367
      8.25954     11.70428      4.07017        -0.000615     -0.001873      0.002397
     10.28760      6.84447     14.48011        -0.000406      0.002612     -0.002047
      8.26053      6.84443      4.06796         0.000416      0.002604      0.002045
     10.28857     11.70427     14.47792         0.000602     -0.001837     -0.002462
     10.28857     11.70428      4.07017         0.000759     -0.001894      0.002182
      8.26053      6.84444     14.48013         0.000258      0.002623     -0.001826
     13.34167      1.01546      6.84286         0.002261      0.001601      0.003850
      5.20898     17.54687     11.71170         0.011030      0.008892      0.006379
     16.11706      4.06764      1.01301         0.002100      0.002709     -0.000862
      2.42904     14.48057     17.53673        -0.003435     -0.002165      0.000978
     13.34167      1.01546     11.70524         0.002421      0.001464     -0.003896
      5.20899     17.54687      6.83641         0.011025      0.008905     -0.006388
      2.43104      4.06764     17.53508        -0.002027      0.002947      0.000992
     16.11908     14.48057      1.01138         0.003393     -0.002218     -0.001010
      5.20642      1.01546      6.84288        -0.002290      0.001594      0.003855
     13.33911     17.54688     11.71170        -0.011188      0.008764      0.006361
      2.42900     14.48055      1.01140        -0.003383     -0.002357     -0.001170
     16.11710      4.06766     17.53506         0.002059      0.002916      0.001000
      5.20643      1.01546     11.70524        -0.002240      0.001603     -0.003872
     13.33912     17.54686      6.83640        -0.010868      0.009060     -0.006396
      2.43104      4.06764      1.01302        -0.002121      0.002816     -0.000987
     16.11907     14.48057     17.53672         0.003436     -0.002188      0.000968
     16.11768      1.01310      4.06784         0.001798     -0.000548      0.001561
      2.42979     17.53376     14.48069        -0.002145     -0.000112     -0.000769
      2.42981     17.53378      4.06740        -0.002179     -0.000261      0.000531
     16.11770      1.01312     14.48024         0.001823     -0.000425     -0.001366
      2.43043      1.01311     14.48025        -0.001839     -0.000544     -0.001524
     16.11833     17.53376      4.06742         0.002104     -0.000093      0.000817
      2.43041      1.01313      4.06787        -0.001866     -0.000396      0.001277
     16.11831     17.53378     14.48069         0.002136     -0.000259     -0.000562
     10.28752      4.07000      6.84246        -0.000303      0.001683      0.003005
      8.23859     14.45677     11.66106        -0.009875     -0.008892     -0.006257
     13.34222      6.84394      1.01324         0.001298      0.002931     -0.001326
      5.20625     11.70497     17.53442        -0.001619     -0.000825      0.001036
     10.28751      4.06998     11.70566        -0.000426      0.001847     -0.003055
      8.23860     14.45677      6.88704        -0.009896     -0.008954      0.006274
      5.20586      6.84397      1.01325        -0.001087      0.002962     -0.001205
     13.34184     11.70500     17.53443         0.001607     -0.000864      0.001010
      8.26058      4.07000     11.70564         0.000455      0.001838     -0.003007
     10.30952     14.45677      6.88704         0.009879     -0.008923      0.006236
      5.20626     11.70499      1.01367        -0.001422     -0.000877     -0.000884
     13.34224      6.84396     17.53485         0.001115      0.002958      0.001173
      8.26059      4.06998      6.84244         0.000444      0.001818      0.003046
     10.30952     14.45676     11.66105         0.009903     -0.008913     -0.006250
     13.34186     11.70497      1.01368         0.001403     -0.000869     -0.000901
      5.20586      6.84398     17.53484        -0.001359      0.002885      0.001351
     12.73588      5.19276      3.46136        -0.007111      0.004625     -0.006635
      5.81167     13.35663     15.08609         0.005303     -0.004054      0.008247
      5.81167     13.35663      3.46201         0.005298     -0.004095     -0.008290
     12.73589      5.19277     15.08673        -0.007184      0.004567      0.006562
      5.81223      5.19276      3.46136         0.006934      0.004569     -0.006859
     12.73644     13.35663     15.08608        -0.005342     -0.004247      0.008593
      5.81223      5.19276     15.08673         0.006993      0.004939      0.006998
     12.73644     13.35662      3.46201        -0.005063     -0.003658     -0.008106
     12.73614      3.46278      5.19167        -0.006193     -0.006638      0.005158
      5.80914     15.09007     13.35994         0.003807      0.003031     -0.004310
     14.46635      3.46195      3.46175         0.003998     -0.006251     -0.006678
      4.07973     15.08591     15.08888        -0.003003      0.009918      0.003015
      5.80914     15.09007      5.18816         0.003962      0.003005      0.004365
     12.73615      3.46279     13.35642        -0.006173     -0.006522     -0.004998
      4.08176      3.46195     15.08635        -0.004143     -0.006264      0.006292
     14.46838     15.08591      3.45923         0.002821      0.009419     -0.003262
      5.81196      3.46279      5.19167         0.006422     -0.006614      0.005501
     12.73897     15.09008     13.35994        -0.004217      0.002720     -0.004512
      4.07973     15.08591      3.45922        -0.003010      0.009989     -0.002949
     14.46637      3.46196     15.08633         0.004005     -0.006053      0.006668
      5.81196      3.46279     13.35643         0.006631     -0.006945     -0.005674
     12.73897     15.09006      5.18817        -0.003853      0.003091      0.003969
      4.08175      3.46195      3.46175        -0.003906     -0.005868     -0.006501
     14.46837     15.08592     15.08888         0.002965      0.009646      0.003259
     13.88336      2.90398      4.60926        -0.003193      0.018979     -0.003014
      4.66228     15.64699     13.94295        -0.003786     -0.015933      0.005131
      4.66228     15.64699      4.60515        -0.003589     -0.015865     -0.005049
     13.88338      2.90399     13.93882        -0.003533      0.019483      0.003075
      4.66475      2.90398     13.93883         0.003042      0.019317      0.003727
     13.88583     15.64698      4.60516         0.003809     -0.015720     -0.005147
      4.66474      2.90399      4.60927         0.003168      0.019119     -0.003360
     13.88582     15.64700     13.94295         0.003841     -0.015893      0.005418
     12.17782      4.60991      4.60890         0.018527     -0.002591     -0.002475
      6.36909     13.94184     13.93952        -0.016758     -0.001623      0.001732
     13.88333      4.60937      2.90370        -0.002920     -0.002929      0.018605
      4.66380     13.93844     15.64511         0.002822      0.003123     -0.017195
      6.36909     13.94184      4.60858        -0.016784     -0.001686     -0.001712
     12.17782      4.60992     13.93919         0.019190     -0.003020      0.002864
      4.66477      4.60938      2.90370         0.003053     -0.003383      0.018944
     13.88430     13.93844     15.64511        -0.002331      0.003532     -0.017431
      6.37029      4.60992     13.93919        -0.019030     -0.002883      0.002638
     12.17902     13.94184      4.60858         0.016626     -0.002030     -0.001702
      4.66380     13.93844      2.90299         0.002819      0.003191      0.017379
     13.88335      4.60939     15.64438        -0.002800     -0.003394     -0.018636
      6.37029      4.60992      4.60890        -0.018698     -0.003043     -0.002378
     12.17903     13.94184     13.93951         0.016299     -0.001758      0.001555
      4.66477      4.60938     15.64439         0.003164     -0.003092     -0.018756
     13.88431     13.93843      2.90299        -0.002626      0.003536      0.017662
     12.09979      6.34735      2.82538        -0.004659      0.011613     -0.004443
      6.44810     12.20153     15.72149         0.004538     -0.008910      0.002034
      6.44810     12.20153      2.82661         0.004760     -0.008806     -0.001916
     12.09979      6.34735     15.72272        -0.004391      0.011557      0.004356
      6.44832      6.34734      2.82537         0.004634      0.011856     -0.004626
     12.10000     12.20154     15.72149        -0.004441     -0.009092      0.001885
     12.10001     12.20153      2.82661        -0.004745     -0.009119     -0.002210
      6.44832      6.34735     15.72273         0.004377      0.011158      0.003922
     12.09969      2.82736      6.34678        -0.003607     -0.002594      0.010432
      6.44398     15.72697     12.20542         0.005612      0.000560     -0.017522
     15.62102      2.82577      2.82574         0.009856     -0.003879     -0.003925
      2.92496     15.72156     15.72403        -0.006138      0.003157      0.002888
     12.09970      2.82737     12.20132        -0.004118     -0.003262     -0.011288
      6.44399     15.72697      6.34268         0.005278      0.000793      0.017544
      2.92708      2.82577     15.72235        -0.009656     -0.003310      0.004003
     15.62315     15.72156      2.82408         0.006213      0.003213     -0.002917
      6.44840      2.82737      6.34679         0.003963     -0.003034      0.010661
     12.10412     15.72698     12.20542        -0.005613      0.000100     -0.017322
      2.92496     15.72156      2.82407        -0.006297      0.003189     -0.002966
     15.62105      2.82578     15.72233         0.009560     -0.002988      0.004533
      6.44841      2.82736     12.20132         0.003995     -0.002408     -0.010617
     12.10412     15.72697      6.34267        -0.005462      0.000917      0.017985
      2.92707      2.82577      2.82575        -0.009457     -0.003120     -0.004273
     15.62314     15.72157     15.72404         0.005804      0.003328      0.002307
     10.92225      7.01133      3.20794         0.010874      0.000802     -0.011118
      7.62568     11.53763     15.33870        -0.009936      0.000431      0.009700
      7.62568     11.53763      3.20940        -0.009907      0.000156     -0.009907
     10.92225      7.01133     15.34016         0.010895      0.000381      0.010866
      7.62587      7.01130      3.20792        -0.010784      0.001022     -0.011323
     10.92243     11.53763     15.33869         0.009907      0.000084      0.010079
     10.92243     11.53763      3.20939         0.009505      0.000363     -0.009218
      7.62587      7.01131     15.34018        -0.010658      0.000557      0.010612
     12.48226      1.65052      7.01101        -0.009050      0.007322      0.002520
      6.06681     16.90919     11.54425         0.015782     -0.007347      0.002103
     16.28478      3.20814      1.64812         0.001268     -0.011702      0.010316
      2.26137     15.33996     16.90151        -0.000811      0.011590     -0.009916
     12.48227      1.65052     11.53708        -0.009756      0.007946     -0.002389
      6.06682     16.90919      7.00386         0.015685     -0.007468     -0.002338
      2.26332      3.20815     16.89997        -0.001221     -0.012159     -0.010460
     16.28674     15.33996      1.64660         0.001028      0.011953      0.009721
      6.06583      1.65052      7.01102         0.009566      0.007701      0.002858
     12.48128     16.90919     11.54425        -0.015461     -0.006777      0.001999
      2.26135     15.33995      1.64660        -0.000676      0.011875      0.010120
     16.28481      3.20816     16.89996         0.001209     -0.012126     -0.010911
      6.06584      1.65052     11.53709         0.009333      0.007318     -0.002735
     12.48129     16.90919      7.00385        -0.015943     -0.007585     -0.002227
      2.26331      3.20814      1.64812        -0.000921     -0.011755      0.010804
     16.28674     15.33996     16.90150         0.000844      0.011664     -0.009473
     16.28504      1.64830      3.20828         0.000229      0.010722     -0.011746
      2.26205     16.89924     15.34068        -0.000318     -0.009136      0.011183
      2.26206     16.89925      3.20741        -0.000188     -0.008971     -0.010937
     16.28506      1.64832     15.33981         0.000345      0.009871      0.010898
      2.26306      1.64831     15.33981        -0.000209      0.010344      0.011735
     16.28606     16.89924      3.20743         0.000490     -0.009059     -0.011459
      2.26305      1.64832      3.20829        -0.000214      0.009990     -0.010982
     16.28604     16.89926     15.34069         0.000391     -0.009212      0.010963
     10.92222      3.21023      7.01049         0.009137     -0.009173      0.000297
      7.61338     15.33048     11.53766        -0.010627     -0.001320     -0.005010
     12.48235      7.01141      1.64798        -0.010599      0.000785      0.009823
      6.06584     11.53778     16.89922         0.012105     -0.001509     -0.008429
     10.92221      3.21022     11.53761         0.009689     -0.008903      0.000195
      7.61338     15.33047      7.01045        -0.010645     -0.001039      0.004875
      6.06575      7.01142      1.64798         0.010555      0.000894      0.009824
     12.48226     11.53779     16.89922        -0.012120     -0.001487     -0.008177
      7.62589      3.21023     11.53761        -0.009646     -0.009470     -0.000242
     10.93473     15.33048      7.01044         0.010280     -0.001565      0.004925
      6.06585     11.53779      1.64888         0.011634     -0.001660      0.007712
     12.48236      7.01142     16.90011        -0.010648      0.000901     -0.009699
      7.62589      3.21022      7.01049        -0.009515     -0.009266      0.000088
     10.93473     15.33047     11.53765         0.010515     -0.001128     -0.004971
     12.48226     11.53778      1.64888        -0.011657     -0.001555      0.007905
      6.06574      7.01142     16.90011         0.011229      0.001379     -0.009758
     10.63204      7.97968      2.31757        -0.004479      0.007262     -0.001236
      7.91617     10.56970     16.22959         0.004202     -0.006675      0.000789
      7.91617     10.56970      2.31850         0.004189     -0.006514     -0.000381
     10.63204      7.97967     16.23053        -0.004645      0.007880      0.001146
      7.91608      7.97966      2.31755         0.004504      0.007330     -0.000668
     10.63194     10.56970     16.22959        -0.004275     -0.006569      0.000706
     10.63193     10.56970      2.31850        -0.003841     -0.006403     -0.000665
      7.91608      7.97966     16.23054         0.004616      0.007773      0.001193
     11.59140      1.36077      7.97953        -0.002540     -0.004753      0.006681
      6.95678     17.19526     10.57249         0.007711      0.007196     -0.006549
     17.25312      2.31763      1.35782         0.006615     -0.000663     -0.004815
      1.29401     16.23144     17.19140        -0.007874      0.001815      0.005312
     11.59139      1.36077     10.56857        -0.002072     -0.004844     -0.006724
      6.95679     17.19526      7.97562         0.007408      0.006921      0.006195
      1.29499      2.31763     17.19028        -0.006450     -0.000614      0.004609
     17.25410     16.23145      1.35670         0.007222      0.001315     -0.004906
      6.95671      1.36077      7.97954         0.001710     -0.004889      0.006070
     11.59131     17.19526     10.57249        -0.007509      0.007212     -0.006699
      1.29400     16.23144      1.35670        -0.007546      0.001668     -0.004816
     17.25314      2.31764     17.19026         0.006688     -0.000530      0.004983
      6.95671      1.36077     10.56857         0.002089     -0.004802     -0.006595
     11.59132     17.19526      7.97561        -0.007766      0.007037      0.006556
      1.29497      2.31763      1.35783        -0.006138     -0.000351     -0.004702
     17.25410     16.23144     17.19140         0.007614      0.001899      0.004737
     17.25325      1.35797      2.31770         0.006635     -0.004055     -0.001445
      1.29432     17.19067     16.23133        -0.007746      0.005031      0.002532
      1.29433     17.19068      2.31676        -0.008023      0.005174     -0.002253
     17.25327      1.35798     16.23038         0.006661     -0.004151      0.001830
      1.29486      1.35797     16.23040        -0.006670     -0.004152      0.001331
     17.25379     17.19068      2.31677         0.007301      0.004643     -0.002052
      1.29484      1.35798      2.31772        -0.006724     -0.004182     -0.001742
     17.25378     17.19068     16.23133         0.007885      0.004901      0.002739
     10.63175      2.32047      7.97946        -0.005755     -0.001123      0.006333
      7.90290     16.22605     10.57809         0.004329     -0.002519     -0.009796
     11.59192      7.97977      1.35776        -0.002005      0.007756     -0.004384
      6.95656     10.56974     17.18981         0.001631     -0.006395      0.004844
     10.63174      2.32047     10.56864        -0.005438     -0.001419     -0.006090
      7.90290     16.22604      7.97002         0.004495     -0.002365      0.009758
      6.95619      7.97978      1.35776         0.001378      0.007163     -0.004219
     11.59154     10.56975     17.18982        -0.001570     -0.006307      0.004464
      7.91636      2.32047     10.56864         0.005419     -0.001247     -0.006349
     10.64520     16.22604      7.97001        -0.003996     -0.001941      0.009921
      6.95657     10.56975      1.35828         0.001228     -0.006488     -0.004839
     11.59192      7.97978     17.19033        -0.001386      0.007339      0.004427
      7.91636      2.32046      7.97946         0.005720     -0.000921      0.005999
     10.64520     16.22604     10.57808        -0.004142     -0.002502     -0.009455
     11.59154     10.56974      1.35828        -0.001279     -0.006152     -0.004508
      6.95619      7.97978     17.19033         0.001353      0.007308      0.004690
      9.27405     14.20693      9.27405         0.000006     -0.021785      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000425      0.002069      0.000886


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1816.41504091 eV

  energy  without entropy=    -1816.41504091  energy(sigma->0) =    -1816.41504091
 


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


    POTLOK:  cpu time    0.6305: real time    0.6306


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


 stress matrix after NEB project (eV)
      0.02494      0.00020     -0.00022
      0.00020     -0.38080      0.00128
     -0.00022      0.00128     -0.00141
  FORCES: max atom, RMS     0.021785    0.011427
  FORCE total and by dimension    0.181758    0.021785
  Stress total and by dimension    0.381624    0.380801
 writing wavefunctions
     LOOP+:  cpu time  115.1139: real time  115.2204
    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        0.511   0.640   8.396   9.548
  3        0.510   0.637   8.395   9.541
  4        0.510   0.637   8.395   9.541
  5        0.510   0.637   8.391   9.537
  6        0.510   0.637   8.391   9.537
  7        0.510   0.637   8.394   9.541
  8        0.510   0.637   8.394   9.541
  9        0.510   0.638   8.395   9.543
 10        0.510   0.638   8.395   9.543
 11        0.511   0.638   8.395   9.543
 12        0.501   0.728   8.243   9.472
 13        0.651   0.046   0.000   0.697
 14        0.652   0.046   0.000   0.697
 15        0.652   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        0.652   0.046   0.000   0.697
 19        0.651   0.046   0.000   0.697
 20        0.652   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        0.652   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        0.652   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        0.652   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        0.652   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   0.697
 49        0.648   0.048   0.000   0.697
 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   0.697
 53        0.648   0.048   0.000   0.696
 54        0.648   0.048   0.000   0.696
 55        0.648   0.048   0.000   0.697
 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   0.696
 59        0.648   0.048   0.000   0.696
 60        0.648   0.048   0.000   0.697
 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        0.642   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        0.642   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        0.860   1.769   0.000   2.629
 86        0.860   1.769   0.000   2.629
 87        0.860   1.769   0.000   2.629
 88        0.860   1.769   0.000   2.629
 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   1.770   0.000   2.629
 94        0.860   1.771   0.000   2.631
 95        0.860   1.769   0.000   2.629
 96        0.860   1.770   0.000   2.630
 97        0.860   1.771   0.000   2.631
 98        0.860   1.770   0.000   2.629
 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   2.629
102        0.860   1.771   0.000   2.631
103        0.860   1.770   0.000   2.630
104        0.860   1.769   0.000   2.629
105        0.860   1.770   0.000   2.629
106        0.860   1.771   0.000   2.631
107        0.860   1.769   0.000   2.629
108        0.860   1.770   0.000   2.630
109        0.864   1.780   0.000   2.644
110        0.865   1.780   0.000   2.645
111        0.865   1.780   0.000   2.645
112        0.864   1.780   0.000   2.644
113        0.864   1.780   0.000   2.644
114        0.865   1.780   0.000   2.645
115        0.864   1.780   0.000   2.644
116        0.865   1.780   0.000   2.645
117        0.864   1.780   0.000   2.644
118        0.865   1.779   0.000   2.644
119        0.864   1.779   0.000   2.644
120        0.864   1.779   0.000   2.644
121        0.865   1.779   0.000   2.644
122        0.864   1.780   0.000   2.644
123        0.864   1.779   0.000   2.644
124        0.864   1.779   0.000   2.644
125        0.864   1.780   0.000   2.644
126        0.865   1.779   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   1.780   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        0.859   1.797   0.000   2.656
134        0.859   1.796   0.000   2.655
135        0.859   1.796   0.000   2.655
136        0.859   1.797   0.000   2.656
137        0.859   1.797   0.000   2.656
138        0.859   1.796   0.000   2.655
139        0.859   1.796   0.000   2.655
140        0.859   1.797   0.000   2.656
141        0.859   1.796   0.000   2.656
142        0.859   1.796   0.000   2.655
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   2.655
147        0.859   1.797   0.000   2.656
148        0.859   1.797   0.000   2.656
149        0.859   1.796   0.000   2.656
150        0.859   1.796   0.000   2.655
151        0.859   1.797   0.000   2.656
152        0.859   1.797   0.000   2.656
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   2.656
156        0.859   1.797   0.000   2.656
157        0.865   1.778   0.000   2.642
158        0.865   1.777   0.000   2.642
159        0.865   1.777   0.000   2.642
160        0.865   1.778   0.000   2.642
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   2.643
166        0.865   1.775   0.000   2.639
167        0.865   1.778   0.000   2.642
168        0.865   1.778   0.000   2.643
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   2.643
176        0.865   1.778   0.000   2.642
177        0.865   1.778   0.000   2.643
178        0.865   1.775   0.000   2.639
179        0.865   1.778   0.000   2.642
180        0.865   1.778   0.000   2.643
181        0.865   1.778   0.000   2.642
182        0.865   1.778   0.000   2.643
183        0.865   1.778   0.000   2.643
184        0.865   1.778   0.000   2.642
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   2.642
188        0.865   1.778   0.000   2.643
189        0.865   1.778   0.000   2.642
190        0.868   1.777   0.000   2.645
191        0.865   1.778   0.000   2.642
192        0.865   1.778   0.000   2.642
193        0.865   1.778   0.000   2.642
194        0.868   1.777   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   1.777   0.000   2.642
198        0.868   1.777   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        1.233   2.632   0.000   3.866
206        1.233   2.632   0.000   3.866
207        1.233   2.632   0.000   3.866
208        1.233   2.632   0.000   3.866
209        1.233   2.632   0.000   3.866
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   2.633   0.000   3.866
214        1.232   2.634   0.000   3.867
215        1.233   2.632   0.000   3.866
216        1.233   2.633   0.000   3.866
217        1.233   2.633   0.000   3.866
218        1.232   2.634   0.000   3.867
219        1.233   2.632   0.000   3.866
220        1.233   2.633   0.000   3.866
221        1.233   2.633   0.000   3.866
222        1.232   2.634   0.000   3.867
223        1.233   2.633   0.000   3.866
224        1.233   2.632   0.000   3.866
225        1.233   2.633   0.000   3.866
226        1.232   2.634   0.000   3.867
227        1.233   2.632   0.000   3.866
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   2.633   0.000   3.866
232        1.233   2.632   0.000   3.866
233        1.233   2.632   0.000   3.866
234        1.233   2.633   0.000   3.866
235        1.233   2.632   0.000   3.866
236        1.233   2.633   0.000   3.866
237        1.233   2.633   0.000   3.866
238        1.233   2.635   0.000   3.868
239        1.233   2.632   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   2.635   0.000   3.868
243        1.233   2.632   0.000   3.866
244        1.233   2.632   0.000   3.866
245        1.233   2.633   0.000   3.866
246        1.233   2.635   0.000   3.868
247        1.233   2.632   0.000   3.866
248        1.233   2.632   0.000   3.866
249        1.233   2.633   0.000   3.866
250        1.233   2.635   0.000   3.868
251        1.233   2.632   0.000   3.866
252        1.233   2.632   0.000   3.866
253        1.598   3.153   0.000   4.751
------------------------------------------------
tot      217.155 354.296 100.578 672.030
 


 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   0.017   0.018
  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       -0.001   0.043   0.535   0.576
 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
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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
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127        0.000   0.000   0.000   0.000
128       -0.000  -0.000   0.000  -0.000
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  -0.000
137       -0.000  -0.000   0.000  -0.000
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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   0.001   0.000   0.001
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144        0.000   0.000   0.000   0.000
145       -0.000  -0.000   0.000  -0.000
146       -0.000   0.001   0.000   0.001
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   0.001   0.000   0.001
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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  -0.000   0.000  -0.000
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   0.002   0.000   0.002
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  -0.000   0.000  -0.000
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  -0.001
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  -0.000   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  -0.000   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        0.000   0.000   0.000   0.000
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        0.001   0.003   0.000   0.004
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        0.001   0.003   0.000   0.004
219        0.000  -0.000   0.000  -0.000
220       -0.000  -0.000   0.000  -0.000
221       -0.000  -0.000   0.000  -0.000
222        0.001   0.003   0.000   0.004
223       -0.000  -0.000   0.000  -0.000
224        0.000  -0.000   0.000  -0.000
225       -0.000  -0.000   0.000  -0.000
226        0.001   0.003   0.000   0.004
227        0.000  -0.000   0.000  -0.000
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        0.000   0.000   0.000   0.000
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        0.001   0.003   0.000   0.004
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        0.001   0.003   0.000   0.004
243       -0.000   0.000   0.000   0.000
244       -0.000  -0.000   0.000  -0.000
245       -0.000  -0.000   0.000  -0.000
246        0.001   0.003   0.000   0.004
247       -0.000  -0.000   0.000  -0.000
248       -0.000   0.000   0.000   0.000
249       -0.000  -0.000   0.000  -0.000
250        0.001   0.003   0.000   0.004
251       -0.000  -0.000   0.000  -0.000
252       -0.000   0.000   0.000   0.000
253        0.014   0.998   0.000   1.012
------------------------------------------------
tot        0.024   1.073   0.569   1.666
 

 total amount of memory used by VASP on root node   180984. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      41004. kBytes
   fftplans  :      13648. kBytes
   grid      :      46623. kBytes
   one-center:        404. kBytes
   wavefun   :      49305. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      223.805
                            User time (sec):      221.385
                          System time (sec):        2.420
                         Elapsed time (sec):      225.263
  
                   Maximum memory used (kb):      510760.
                   Average memory used (kb):           0.
  
                          Minor page faults:       114642
                          Major page faults:            8
                 Voluntary context switches:         7014
