 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.06.29  20:43:29
 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 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
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  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!!)
 
 
 POSCAR: Ni  H  C  N                             
  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                             
  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- 216 1.88 223 1.88 228 1.88 220 1.88
   3  0.500  0.500  0.124- 211 1.88 209 1.88 205 1.88 207 1.88
   4  0.500  0.500  0.876- 206 1.88 208 1.88 210 1.88 212 1.88
   5  0.376  1.000  0.500- 218 1.88 214 1.88 225 1.88 221 1.88
   6  0.624  1.000  0.500- 213 1.88 222 1.88 217 1.88 226 1.88
   7  0.376  0.500  0.000- 247 1.88 240 1.88 252 1.88 243 1.88
   8  0.624  0.500  0.000- 244 1.88 251 1.88 239 1.88 248 1.88
   9  1.000  0.000  0.124- 229 1.88 234 1.88 235 1.88 231 1.88
  10  1.000  1.000  0.876- 232 1.88 236 1.88 230 1.88 233 1.88
  11  0.500  0.124  0.500- 241 1.88 237 1.88 245 1.88 249 1.88
  12  0.500  0.876  0.500- 238 1.88 242 1.88 246 1.88 250 1.88
  13  0.772  0.108  0.272- 109 1.09
  14  0.228  0.892  0.728- 110 1.09
  15  0.228  0.892  0.272- 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  0.272- 114 1.09
  19  0.228  0.108  0.272- 115 1.09
  20  0.772  0.892  0.728- 116 1.09
  21  0.608  0.272  0.272- 117 1.09
  22  0.392  0.728  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  0.728  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  0.728  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  0.728  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  0.554  0.369  0.219- 157 1.08
  38  0.446  0.631  0.781- 158 1.08
  39  0.446  0.631  0.219- 159 1.08
  40  0.554  0.369  0.781- 160 1.08
  41  0.446  0.369  0.219- 161 1.08
  42  0.554  0.631  0.781- 162 1.08
  43  0.554  0.631  0.219- 163 1.08
  44  0.446  0.369  0.781- 164 1.08
  45  0.719  0.054  0.369- 165 1.08
  46  0.281  0.946  0.631- 166 1.08
  47  0.869  0.219  0.054- 167 1.08
  48  0.131  0.781  0.946- 168 1.08
  49  0.719  0.054  0.631- 169 1.08
  50  0.281  0.946  0.369- 170 1.08
  51  0.131  0.219  0.946- 171 1.08
  52  0.869  0.781  0.054- 172 1.08
  53  0.281  0.054  0.369- 173 1.08
  54  0.719  0.946  0.631- 174 1.08
  55  0.131  0.781  0.054- 175 1.08
  56  0.869  0.219  0.946- 176 1.08
  57  0.281  0.054  0.631- 177 1.08
  58  0.719  0.946  0.369- 178 1.08
  59  0.131  0.219  0.054- 179 1.08
  60  0.869  0.781  0.946- 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  0.445  0.781  0.631- 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  0.445  0.781  0.369- 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  0.555  0.781  0.369- 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  0.555  0.781  0.631- 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- 120 1.40 118 1.40 134 1.46
  87  0.313  0.720  0.187- 127 1.40 121 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- 124 1.40 130 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- 132 1.40 126 1.40 139 1.46
  93  0.687  0.187  0.280- 109 1.40 117 1.40 141 1.46
  94  0.313  0.813  0.720- 118 1.40 110 1.40 142 1.46
  95  0.780  0.187  0.187- 109 1.40 119 1.40 143 1.46
  96  0.220  0.813  0.813- 110 1.40 120 1.40 144 1.46
  97  0.313  0.813  0.280- 121 1.40 111 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- 113 1.40 131 1.40 147 1.46
 100  0.780  0.813  0.187- 114 1.40 132 1.40 148 1.46
 101  0.313  0.187  0.280- 129 1.40 115 1.40 149 1.46
 102  0.687  0.813  0.720- 130 1.40 116 1.40 150 1.46
 103  0.220  0.813  0.187- 111 1.40 127 1.40 151 1.46
 104  0.780  0.187  0.813- 112 1.40 128 1.40 152 1.46
 105  0.313  0.187  0.720- 125 1.40 113 1.40 153 1.46
 106  0.687  0.813  0.280- 126 1.40 114 1.40 154 1.46
 107  0.220  0.187  0.187- 115 1.40 123 1.40 155 1.46
 108  0.780  0.813  0.813- 116 1.40 124 1.40 156 1.46
 109  0.748  0.157  0.248-  13 1.09  95 1.40  93 1.40
 110  0.252  0.843  0.752-  14 1.09  96 1.40  94 1.40
 111  0.252  0.843  0.248-  15 1.09 103 1.40  97 1.40
 112  0.748  0.157  0.752-  16 1.09 104 1.40  98 1.40
 113  0.252  0.157  0.752-  17 1.09  99 1.40 105 1.40
 114  0.748  0.843  0.248-  18 1.09 100 1.40 106 1.40
 115  0.252  0.157  0.248-  19 1.09 107 1.40 101 1.40
 116  0.748  0.843  0.752-  20 1.09 108 1.40 102 1.40
 117  0.657  0.248  0.248-  21 1.09  93 1.40  85 1.40
 118  0.343  0.752  0.752-  22 1.09  94 1.40  86 1.40
 119  0.748  0.248  0.157-  23 1.09  85 1.40  95 1.40
 120  0.252  0.752  0.843-  24 1.09  86 1.40  96 1.40
 121  0.343  0.752  0.248-  25 1.09  97 1.40  87 1.40
 122  0.657  0.248  0.752-  26 1.09  98 1.40  88 1.40
 123  0.252  0.248  0.157-  27 1.09  89 1.40 107 1.40
 124  0.748  0.752  0.843-  28 1.09  90 1.40 108 1.40
 125  0.343  0.248  0.752-  29 1.09 105 1.40  91 1.40
 126  0.657  0.752  0.248-  30 1.09 106 1.40  92 1.40
 127  0.252  0.752  0.157-  31 1.09  87 1.40 103 1.40
 128  0.748  0.248  0.843-  32 1.09  88 1.40 104 1.40
 129  0.343  0.248  0.248-  33 1.09 101 1.40  89 1.40
 130  0.657  0.752  0.752-  34 1.09 102 1.40  90 1.40
 131  0.252  0.248  0.843-  35 1.09  91 1.40  99 1.40
 132  0.748  0.752  0.157-  36 1.09  92 1.40 100 1.40
 133  0.652  0.342  0.152- 157 1.40 191 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- 159 1.40 199 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- 162 1.40 196 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- 189 1.40 165 1.40  93 1.46
 142  0.348  0.848  0.658- 166 1.40 190 1.40  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- 182 1.40 168 1.40  96 1.46
 145  0.652  0.152  0.658- 169 1.40 193 1.40  98 1.46
 146  0.348  0.848  0.342- 194 1.40 170 1.40  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- 186 1.40 172 1.40 100 1.46
 149  0.348  0.152  0.342- 173 1.40 201 1.40 101 1.46
 150  0.652  0.848  0.658- 202 1.40 174 1.40 102 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- 184 1.40 176 1.40 104 1.46
 153  0.348  0.152  0.658- 197 1.40 177 1.40 105 1.46
 154  0.652  0.848  0.342- 178 1.40 198 1.40 106 1.46
 155  0.158  0.152  0.152- 187 1.40 179 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  0.911  0.622-  46 1.08 214 1.35 142 1.40
 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  0.911  0.378-  50 1.08 218 1.35 146 1.40
 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  0.911  0.622-  54 1.08 222 1.35 150 1.40
 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  0.911  0.378-  58 1.08 226 1.35 154 1.40
 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  0.411  0.827  0.622-  70 1.08 238 1.35 142 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  0.411  0.827  0.378-  74 1.08 242 1.35 146 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  0.589  0.827  0.378-  78 1.08 246 1.35 154 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  0.589  0.827  0.622-  82 1.08 250 1.35 150 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 1.36   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 1.88
 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 1.36   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 1.88
 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 1.36   6 1.88
 223  0.070  0.875  0.073- 175 1.35 231 1.36   2 1.88
 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 1.36   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 1.88
 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  0.427  0.875  0.570- 190 1.35 214 1.36  12 1.88
 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  0.427  0.875  0.430- 194 1.35 218 1.36  12 1.88
 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  0.573  0.875  0.430- 198 1.35 226 1.36  12 1.88
 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  0.573  0.875  0.570- 202 1.35 222 1.36  12 1.88
 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
 

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 =    252
   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
 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                             

 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  =      1    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
 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
  Ionic Valenz
   ZVAL   =  10.00  1.00  4.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00
   NELECT =     912.0000    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.               =      25.32       170.88
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.855932  1.617478  9.967902  0.732620
  Thomas-Fermi vector in A             =   1.972757
 
 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
 non-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          134
 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 :     6381.18
      direct lattice vectors                 reciprocal lattice vectors
    18.548138681  0.000000830 -0.000001669     0.053913766 -0.000000002  0.000000005
     0.000000830 18.548140784  0.000000929    -0.000000002  0.053913759 -0.000000003
    -0.000001668  0.000000929 18.548138186     0.000000005 -0.000000003  0.053913767

  length of vectors
    18.548138681 18.548140784 18.548138186     0.053913766  0.053913759  0.053913767


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     6381.18
      direct lattice vectors                 reciprocal lattice vectors
    18.548138681  0.000000830 -0.000001669     0.053913766 -0.000000002  0.000000005
     0.000000830 18.548140784  0.000000929    -0.000000002  0.053913759 -0.000000003
    -0.000001668  0.000000929 18.548138186     0.000000005 -0.000000003  0.053913767

  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) 
   0.00000062  0.12431376  0.00000009
   0.00000059  0.87568502  0.00000005
   0.50000002  0.49999995  0.12431438
   0.50000009  0.49999991  0.87568521
   0.37568514  0.99999992  0.50000003
   0.62431440  0.99999990  0.50000005
   0.37565061  0.49999996  0.00000001
   0.62434942  0.49999995  0.00000003
   0.99999900  0.00000049  0.12434896
   0.99999957  0.99999987  0.87565073
   0.50000007  0.12434934  0.50000009
   0.50000004  0.87565106  0.50000005
   0.77196481  0.10807332  0.27197399
   0.22803584  0.89192655  0.72802668
   0.22803526  0.89192657  0.27197336
   0.77196431  0.10807383  0.72802623
   0.22803534  0.10807386  0.72802618
   0.77196424  0.89192654  0.27197341
   0.22803584  0.10807334  0.27197340
   0.77196428  0.89192652  0.72802619
   0.60807396  0.27197385  0.27196373
   0.39192669  0.72802655  0.72803533
   0.77197395  0.27196468  0.10807344
   0.22802670  0.72803572  0.89192616
   0.39192611  0.72802658  0.27196422
   0.60807347  0.27197383  0.72803538
   0.22802611  0.27196417  0.10807339
   0.77197400  0.72803515  0.89192621
   0.39192671  0.27197330  0.72803590
   0.60807341  0.72802657  0.27196370
   0.22802609  0.72803576  0.10807336
   0.77197349  0.27196411  0.89192677
   0.39192667  0.27197386  0.27196425
   0.60807345  0.72802654  0.72803589
   0.22802672  0.27196467  0.89192672
   0.77197339  0.72803573  0.10807341
   0.55446534  0.36880458  0.21911798
   0.44553531  0.63119582  0.78088216
   0.44553526  0.63119585  0.21911742
   0.55446539  0.36880456  0.78088272
   0.44553527  0.36880405  0.21911743
   0.55446484  0.63119581  0.78088217
   0.55446479  0.63119584  0.21911743
   0.44553533  0.36880456  0.78088217
   0.71911747  0.05446471  0.36880419
   0.28088211  0.94553516  0.63119540
   0.86880415  0.21911788  0.05446483
   0.13119596  0.78088253  0.94553530
   0.71911857  0.05446469  0.63119549
   0.28088262  0.94553463  0.36880465
   0.13119599  0.21911787  0.94553533
   0.86880413  0.78088254  0.05446480
   0.28088212  0.05446527  0.36880469
   0.71911745  0.94553514  0.63119598
   0.13119534  0.78088203  0.05446528
   0.86880423  0.21911729  0.94553486
   0.28088269  0.05446471  0.63119599
   0.71911797  0.94553515  0.36880415
   0.13119537  0.21911791  0.05446477
   0.86880421  0.78088195  0.94553537
   0.86885863  0.05450892  0.21918326
   0.13114149  0.94549095  0.78081688
   0.13114144  0.94549097  0.21918315
   0.86885868  0.05450943  0.78081645
   0.13114153  0.05450892  0.78081692
   0.86885859  0.94549094  0.21918322
   0.13114094  0.05450895  0.21918373
   0.86885864  0.94549091  0.78081694
   0.55450903  0.21918311  0.36885916
   0.44549108  0.78081675  0.63114097
   0.71918320  0.36885850  0.05450902
   0.28081691  0.63114136  0.94549112
   0.55450906  0.21918256  0.63114101
   0.44549106  0.78081623  0.36885912
   0.28081631  0.36885906  0.05450898
   0.71918327  0.63114081  0.94549116
   0.44549111  0.21918364  0.63114100
   0.55450901  0.78081730  0.36885860
   0.28081683  0.63114141  0.05450897
   0.71918328  0.36885899  0.94549171
   0.44549055  0.21918312  0.36885861
   0.55450903  0.78081675  0.63114098
   0.71918373  0.63114139  0.05450901
   0.28081693  0.36885847  0.94549059
   0.68651741  0.27983232  0.18651095
   0.31348325  0.72016754  0.81348865
   0.31348265  0.72016757  0.18651090
   0.68651692  0.27983283  0.81348816
   0.31348321  0.27983234  0.18651146
   0.68651690  0.72016699  0.81348922
   0.31348327  0.27983230  0.81348813
   0.68651685  0.72016756  0.18651147
   0.68651203  0.18651622  0.27983245
   0.31348917  0.81348256  0.72016715
   0.77983244  0.18651083  0.18651743
   0.22016768  0.81348849  0.81348324
   0.31348805  0.81348366  0.27983185
   0.68651099  0.18651782  0.72016721
   0.22016717  0.18651083  0.81348327
   0.77983241  0.81348850  0.18651686
   0.31348862  0.18651732  0.27983242
   0.68651150  0.81348308  0.72016772
   0.22016762  0.81348906  0.18651735
   0.77983249  0.18651134  0.81348279
   0.31348812  0.18651676  0.72016772
   0.68651092  0.81348257  0.27983242
   0.22016765  0.18651140  0.18651684
   0.77983246  0.81348847  0.81348329
   0.74845409  0.15653478  0.24845788
   0.25154495  0.84346670  0.75154172
   0.25154598  0.84346565  0.24845780
   0.74845521  0.15653422  0.75154180
   0.25154606  0.15653424  0.75154175
   0.74845514  0.84346616  0.24845785
   0.25154547  0.15653372  0.24845784
   0.74845411  0.84346614  0.75154230
   0.65653381  0.24845828  0.24845463
   0.34346576  0.75154212  0.75154550
   0.74845839  0.24845451  0.15653383
   0.25154172  0.75154535  0.84346577
   0.34346626  0.75154214  0.24845458
   0.65653440  0.24845826  0.75154556
   0.25154222  0.24845453  0.15653378
   0.74845789  0.75154533  0.84346582
   0.34346633  0.24845827  0.75154553
   0.65653433  0.75154213  0.24845407
   0.25154220  0.75154539  0.15653376
   0.74845845  0.24845448  0.84346638
   0.34346520  0.24845776  0.24845460
   0.65653384  0.75154210  0.75154499
   0.25154229  0.24845504  0.84346634
   0.74845891  0.75154590  0.15653380
   0.65214414  0.34201214  0.15213553
   0.34785598  0.65798772  0.84786515
   0.34785537  0.65798830  0.15213548
   0.65214528  0.34201264  0.84786573
   0.34785539  0.34201269  0.15213496
   0.65214473  0.65798771  0.84786464
   0.65214521  0.65798774  0.15213443
   0.34785545  0.34201212  0.84786463
   0.65213500  0.15214458  0.34201228
   0.34786458  0.84785528  0.65798732
   0.84201280  0.15213542  0.15214418
   0.15798786  0.84786498  0.84785542
   0.65213557  0.15214403  0.65798739
   0.34786509  0.84785530  0.34201221
   0.15798735  0.15213488  0.84785545
   0.84201223  0.84786499  0.15214468
   0.34786404  0.15214460  0.34201279
   0.65213500  0.84785527  0.65798735
   0.15798726  0.84786448  0.15214408
   0.84201232  0.15213538  0.84785498
   0.34786515  0.15214512  0.65798790
   0.65213551  0.84785582  0.34201224
   0.15798783  0.15213491  0.15214520
   0.84201229  0.84786441  0.84785548
   0.58869303  0.37780926  0.17275646
   0.41130762  0.62219060  0.82724260
   0.41130703  0.62219064  0.17275643
   0.58869255  0.37780923  0.82724263
   0.41130704  0.37780927  0.17275644
   0.58869308  0.62219059  0.82724370
   0.58869248  0.62219063  0.17275698
   0.41130764  0.37780977  0.82724315
   0.67275810  0.08869240  0.37780887
   0.32724417  0.91130639  0.62219019
   0.87780937  0.17275582  0.08869307
   0.12219074  0.82724351  0.91130761
   0.67275597  0.08869346  0.62219027
   0.32724199  0.91130748  0.37780879
   0.12219077  0.17275581  0.91130710
   0.87780934  0.82724298  0.08869250
   0.32724311  0.08869295  0.37780991
   0.67275701  0.91130745  0.62219023
   0.12219067  0.82724355  0.08869351
   0.87780945  0.17275685  0.91130717
   0.32724259  0.08869240  0.62219131
   0.67275591  0.91130692  0.37780936
   0.12219016  0.17275693  0.08869300
   0.87780942  0.82724294  0.91130660
   0.87783149  0.08870426  0.17279478
   0.12216863  0.91129506  0.82720590
   0.12216857  0.91129510  0.17279467
   0.87783155  0.08870531  0.82720547
   0.12216866  0.08870480  0.82720540
   0.87783145  0.91129452  0.17279420
   0.12216860  0.08870537  0.17279417
   0.87783151  0.91129503  0.82720597
   0.58870546  0.17279301  0.37783150
   0.41129520  0.82720523  0.62216864
   0.67279472  0.37783137  0.08870490
   0.32720701  0.62216850  0.91129416
   0.58870440  0.17279462  0.62216869
   0.41129410  0.82720632  0.37783145
   0.32720587  0.37783138  0.08870541
   0.67279425  0.62216848  0.91129527
   0.41129415  0.17279355  0.62216867
   0.58870435  0.82720524  0.37783146
   0.32720532  0.62216854  0.08870486
   0.67279318  0.37783132  0.91129420
   0.41129467  0.17279464  0.37783148
   0.58870545  0.82720630  0.62216812
   0.67279363  0.62216852  0.08870543
   0.32720540  0.37783134  0.91129471
   0.57313082  0.43014551  0.12485623
   0.42687038  0.56985436  0.87514391
   0.42686923  0.56985493  0.12485621
   0.57313034  0.43014547  0.87514447
   0.42686978  0.43014551  0.12485621
   0.57313034  0.56985435  0.87514392
   0.57313027  0.56985439  0.12485568
   0.42686931  0.43014494  0.87514392
   0.62485519  0.07312965  0.43014619
   0.37514385  0.92686967  0.56985449
   0.93014508  0.12485613  0.07312979
   0.06985449  0.87514373  0.92687035
   0.62485628  0.07313018  0.56985455
   0.37514438  0.92687022  0.43014612
   0.06985453  0.12485613  0.92686985
   0.93014505  0.87514373  0.07312975
   0.37514388  0.07313074  0.43014509
   0.62485624  0.92686966  0.56985451
   0.06985442  0.87514377  0.07313021
   0.93014516  0.12485609  0.92686939
   0.37514443  0.07313020  0.56985453
   0.62485623  0.92686967  0.43014507
   0.06985445  0.12485617  0.07313025
   0.93014567  0.87514369  0.92686989
   0.93015587  0.07312858  0.12488647
   0.06984478  0.92687075  0.87511313
   0.06984471  0.92687079  0.12488689
   0.93015540  0.07312908  0.87511325
   0.06984482  0.07312912  0.87511317
   0.93015530  0.92687129  0.12488643
   0.06984475  0.07312969  0.12488693
   0.93015536  0.92687017  0.87511375
   0.57312924  0.12488579  0.43015535
   0.42687088  0.87511354  0.56984425
   0.62488695  0.43015521  0.07312921
   0.37511371  0.56984465  0.92687039
   0.57312925  0.12488632  0.56984430
   0.42687086  0.87511355  0.43015530
   0.37511310  0.43015522  0.07312972
   0.62488702  0.56984410  0.92687095
   0.42687091  0.12488686  0.56984483
   0.57312921  0.87511354  0.43015531
   0.37511309  0.56984416  0.07312918
   0.62488595  0.43015517  0.92687042
   0.42687036  0.12488687  0.43015587
   0.57312922  0.87511353  0.56984480
   0.62488694  0.56984468  0.07312920
   0.37511371  0.43015518  0.92687040
 
 position of ions in cartesian coordinates  (Angst):
   0.00001167  2.30578907  0.00000181
   0.00001167 16.24232907  0.00000181
   9.27407000  9.27407000  2.30580000
   9.27407000  9.27407000 16.24233000
   6.96826000 18.54814000  9.27407000
  11.57987000 18.54814000  9.27407000
   6.96762000  9.27407000  0.00000000
  11.58052000  9.27407000  0.00000000
  18.54812000  0.00001000  2.30644000
  18.54813000 18.54814000 16.24169000
   9.27407000  2.30645000  9.27407000
   9.27407000 16.24170000  9.27407000
  14.31851000  2.00456000  5.04461000
   4.22964000 16.54358000 13.50354000
   4.22963000 16.54358000  5.04460000
  14.31850000  2.00457000 13.50353000
   4.22963000  2.00457000 13.50353000
  14.31850000 16.54358000  5.04460000
   4.22964000  2.00456000  5.04460000
  14.31850000 16.54358000 13.50353000
  11.27864000  5.04461000  5.04442000
   7.26951000 13.50354000 13.50370000
  14.31868000  5.04444000  2.00456000
   4.22947000 13.50371000 16.54357000
   7.26950000 13.50354000  5.04443000
  11.27863000  5.04461000 13.50370000
   4.22946000  5.04443000  2.00456000
  14.31868000 13.50370000 16.54357000
   7.26951000  5.04460000 13.50371000
  11.27863000 13.50354000  5.04442000
   4.22946000 13.50371000  2.00456000
  14.31867000  5.04443000 16.54358000
   7.26951000  5.04461000  5.04443000
  11.27863000 13.50354000 13.50371000
   4.22947000  5.04444000 16.54358000
  14.31867000 13.50371000  2.00456000
  10.28430000  6.84064000  4.06423000
   8.26385000 11.70751000 14.48391000
   8.26385000 11.70751000  4.06422000
  10.28430000  6.84064000 14.48392000
   8.26385000  6.84063000  4.06422000
  10.28429000 11.70751000 14.48391000
  10.28429000 11.70751000  4.06422000
   8.26385000  6.84064000 14.48391000
  13.33829000  1.01022000  6.84063000
   5.20984000 17.53792000 11.70750000
  16.11470000  4.06423000  1.01022000
   2.43344000 14.48392000 17.53792000
  13.33831000  1.01022000 11.70750000
   5.20985000 17.53791000  6.84064000
   2.43344000  4.06423000 17.53792000
  16.11470000 14.48392000  1.01022000
   5.20984000  1.01023000  6.84064000
  13.33829000 17.53792000 11.70751000
   2.43343000 14.48391000  1.01023000
  16.11470000  4.06422000 17.53791000
   5.20985000  1.01022000 11.70751000
  13.33830000 17.53792000  6.84063000
   2.43343000  4.06423000  1.01022000
  16.11470000 14.48391000 17.53792000
  16.11571000  1.01104000  4.06544000
   2.43243000 17.53710000 14.48270000
   2.43243000 17.53710000  4.06544000
  16.11571000  1.01105000 14.48269000
   2.43243000  1.01104000 14.48270000
  16.11571000 17.53710000  4.06544000
   2.43242000  1.01104000  4.06545000
  16.11571000 17.53710000 14.48270000
  10.28511000  4.06544000  6.84165000
   8.26303000 14.48270000 11.70649000
  13.33951000  6.84164000  1.01104000
   5.20863000 11.70650000 17.53710000
  10.28511000  4.06543000 11.70649000
   8.26303000 14.48269000  6.84165000
   5.20862000  6.84165000  1.01104000
  13.33951000 11.70649000 17.53710000
   8.26303000  4.06545000 11.70649000
  10.28511000 14.48271000  6.84164000
   5.20863000 11.70650000  1.01104000
  13.33951000  6.84165000 17.53711000
   8.26302000  4.06544000  6.84164000
  10.28511000 14.48270000 11.70649000
  13.33952000 11.70650000  1.01104000
   5.20863000  6.84164000 17.53709000
  12.73362000  5.19037000  3.45943000
   5.81453000 13.35777000 15.08870000
   5.81452000 13.35777000  3.45943000
  12.73361000  5.19038000 15.08869000
   5.81453000  5.19037000  3.45944000
  12.73361000 13.35776000 15.08871000
   5.81453000  5.19037000 15.08869000
  12.73361000 13.35777000  3.45944000
  12.73352000  3.45953000  5.19037000
   5.81464000 15.08859000 13.35776000
  14.46444000  3.45943000  3.45955000
   4.08370000 15.08870000 15.08860000
   5.81462000 15.08861000  5.19036000
  12.73350000  3.45956000 13.35776000
   4.08369000  3.45943000 15.08860000
  14.46444000 15.08870000  3.45954000
   5.81463000  3.45955000  5.19037000
  12.73351000 15.08860000 13.35777000
   4.08370000 15.08871000  3.45955000
  14.46444000  3.45944000 15.08859000
   5.81462000  3.45954000 13.35777000
  12.73350000 15.08859000  5.19037000
   4.08370000  3.45944000  3.45954000
  14.46444000 15.08870000 15.08860000
  13.88243000  2.90343000  4.60843000
   4.66569000 15.64474000 13.93970000
   4.66571000 15.64472000  4.60843000
  13.88245000  2.90342000 13.93970000
   4.66571000  2.90342000 13.93970000
  13.88245000 15.64473000  4.60843000
   4.66570000  2.90341000  4.60843000
  13.88243000 15.64473000 13.93971000
  12.17748000  4.60844000  4.60837000
   6.37065000 13.93971000 13.93977000
  13.88251000  4.60837000  2.90341000
   4.66563000 13.93977000 15.64472000
   6.37066000 13.93971000  4.60837000
  12.17749000  4.60844000 13.93977000
   4.66564000  4.60837000  2.90341000
  13.88250000 13.93977000 15.64472000
   6.37066000  4.60844000 13.93977000
  12.17749000 13.93971000  4.60836000
   4.66564000 13.93977000  2.90341000
  13.88251000  4.60837000 15.64473000
   6.37064000  4.60843000  4.60837000
  12.17748000 13.93971000 13.93976000
   4.66564000  4.60838000 15.64473000
  13.88252000 13.93978000  2.90341000
  12.09606000  6.34369000  2.82183000
   6.45208000 12.20445000 15.72632000
   6.45207000 12.20446000  2.82183000
  12.09608000  6.34370000 15.72633000
   6.45207000  6.34370000  2.82182000
  12.09607000 12.20445000 15.72631000
  12.09608000 12.20445000  2.82181000
   6.45207000  6.34369000 15.72631000
  12.09589000  2.82200000  6.34369000
   6.45224000 15.72614000 12.20444000
  15.61777000  2.82183000  2.82199000
   2.93038000 15.72632000 15.72614000
  12.09590000  2.82199000 12.20444000
   6.45225000 15.72614000  6.34369000
   2.93037000  2.82182000 15.72614000
  15.61776000 15.72632000  2.82200000
   6.45223000  2.82200000  6.34370000
  12.09589000 15.72614000 12.20444000
   2.93037000 15.72631000  2.82199000
  15.61776000  2.82183000 15.72613000
   6.45225000  2.82201000 12.20445000
  12.09590000 15.72615000  6.34369000
   2.93038000  2.82182000  2.82201000
  15.61776000 15.72631000 15.72614000
  10.91916000  7.00766000  3.20431000
   7.62899000 11.54048000 15.34381000
   7.62898000 11.54048000  3.20431000
  10.91915000  7.00766000 15.34381000
   7.62898000  7.00766000  3.20431000
  10.91916000 11.54048000 15.34383000
  10.91915000 11.54048000  3.20432000
   7.62899000  7.00767000 15.34382000
  12.47841000  1.64508000  7.00765000
   6.06977000 16.90304000 11.54047000
  16.28173000  3.20430000  1.64509000
   2.26641000 15.34383000 16.90306000
  12.47837000  1.64510000 11.54047000
   6.06973000 16.90306000  7.00765000
   2.26641000  3.20430000 16.90305000
  16.28173000 15.34382000  1.64508000
   6.06975000  1.64509000  7.00767000
  12.47839000 16.90306000 11.54047000
   2.26641000 15.34383000  1.64510000
  16.28173000  3.20432000 16.90305000
   6.06974000  1.64508000 11.54049000
  12.47837000 16.90305000  7.00766000
   2.26640000  3.20432000  1.64509000
  16.28173000 15.34382000 16.90304000
  16.28214000  1.64530000  3.20502000
   2.26600000 16.90283000 15.34313000
   2.26600000 16.90283000  3.20502000
  16.28214000  1.64532000 15.34312000
   2.26600000  1.64531000 15.34312000
  16.28214000 16.90282000  3.20501000
   2.26600000  1.64532000  3.20501000
  16.28214000 16.90283000 15.34313000
  10.91939000  3.20499000  7.00807000
   7.62876000 15.34312000 11.54007000
  12.47909000  7.00807000  1.64531000
   6.06908000 11.54007000 16.90281000
  10.91937000  3.20502000 11.54007000
   7.62874000 15.34314000  7.00807000
   6.06906000  7.00807000  1.64532000
  12.47908000 11.54007000 16.90283000
   7.62874000  3.20500000 11.54007000
  10.91937000 15.34312000  7.00807000
   6.06905000 11.54007000  1.64531000
  12.47906000  7.00807000 16.90281000
   7.62875000  3.20502000  7.00807000
  10.91939000 15.34314000 11.54006000
  12.47907000 11.54007000  1.64532000
   6.06905000  7.00807000 16.90282000
  10.63051000  7.97840000  2.31585000
   7.91765000 10.56974000 16.23229000
   7.91763000 10.56975000  2.31585000
  10.63050000  7.97840000 16.23230000
   7.91764000  7.97840000  2.31585000
  10.63050000 10.56974000 16.23229000
  10.63050000 10.56974000  2.31584000
   7.91763000  7.97839000 16.23229000
  11.58990000  1.35642000  7.97841000
   6.95822000 17.19171000 10.56974000
  17.25246000  2.31585000  1.35642000
   1.29567000 16.23229000 17.19172000
  11.58992000  1.35643000 10.56974000
   6.95823000 17.19172000  7.97841000
   1.29567000  2.31585000 17.19171000
  17.25246000 16.23229000  1.35642000
   6.95822000  1.35644000  7.97839000
  11.58992000 17.19171000 10.56974000
   1.29567000 16.23229000  1.35643000
  17.25246000  2.31585000 17.19170000
   6.95823000  1.35643000 10.56974000
  11.58992000 17.19171000  7.97839000
   1.29567000  2.31585000  1.35643000
  17.25247000 16.23229000 17.19171000
  17.25266000  1.35640000  2.31641000
   1.29549000 17.19173000 16.23172000
   1.29549000 17.19173000  2.31642000
  17.25265000  1.35641000 16.23172000
   1.29549000  1.35641000 16.23172000
  17.25265000 17.19174000  2.31641000
   1.29549000  1.35642000  2.31642000
  17.25265000 17.19172000 16.23173000
  10.63048000  2.31640000  7.97858000
   7.91766000 16.23173000 10.56955000
  11.59049000  7.97858000  1.35641000
   6.95766000 10.56956000 17.19172000
  10.63048000  2.31641000 10.56955000
   7.91766000 16.23173000  7.97858000
   6.95765000  7.97858000  1.35642000
  11.59049000 10.56955000 17.19173000
   7.91766000  2.31642000 10.56956000
  10.63048000 16.23173000  7.97858000
   6.95765000 10.56955000  1.35641000
  11.59047000  7.97858000 17.19172000
   7.91765000  2.31642000  7.97859000
  10.63048000 16.23173000 10.56956000
  11.59049000 10.56956000  1.35641000
   6.95766000  7.97858000 17.19172000
 


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


 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   136164. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      39628. kBytes
   fftplans  :      13648. kBytes
   grid      :      28035. kBytes
   one-center:        202. kBytes
   wavefun   :      24651. kBytes
 
     INWAV:  cpu time    3.2090: real time    3.2102
 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    0.0183: real time    0.0184


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


    POTLOK:  cpu time    0.3615: real time    0.3626
    SETDIJ:  cpu time    0.0163: real time    0.0163
    TRIAL :  cpu time    6.8890: real time    6.9129
    CORREC:  cpu time    2.4802: real time    2.4908
    CHARGE:  cpu time    0.6493: real time    0.6510
    --------------------------------------------
      LOOP:  cpu time   10.4075: real time   10.4450

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1796539E+04  (-0.1289784E-06)
 number of electron     911.9999828 magnetization 
 augmentation part       97.3449507 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       612.57906724
  Ewald energy   TEWEN  =     61546.79600186
  -Hartree energ DENC   =   -101246.81022085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3196.44949763
  PAW double counting   =     90332.05461784   -91312.35975611
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9111.95968204
  atomic energy  EATOM  =     44186.71151169
  ---------------------------------------------------
  free energy    TOTEN  =     -1796.53896273 eV

  energy without entropy =    -1796.53896273  energy(sigma->0) =    -1796.53896273


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




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


    POTLOK:  cpu time    0.3803: real time    0.3822
    SETDIJ:  cpu time    0.0207: real time    0.0207
    TRIAL :  cpu time    7.0617: real time    7.0909
    CORREC:  cpu time    2.4703: real time    2.4757
    CHARGE:  cpu time    0.6557: real time    0.6576
    --------------------------------------------
      LOOP:  cpu time   10.5903: real time   10.6290

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1022199E-06  (-0.5987932E-07)
 number of electron     911.9999828 magnetization 
 augmentation part       97.3449385 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       612.57906724
  Ewald energy   TEWEN  =     61546.79600186
  -Hartree energ DENC   =   -101246.78348744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3196.44878239
  PAW double counting   =     90332.03697551   -91312.33580424
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9111.99200985
  atomic energy  EATOM  =     44186.71151169
  ---------------------------------------------------
  free energy    TOTEN  =     -1796.53896284 eV

  energy without entropy =    -1796.53896284  energy(sigma->0) =    -1796.53896284


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


  average scaling for gradient   0.9529


 average (electrostatic) potential at core
  the test charge radii are     0.9791  0.5201  0.6991  0.7089
  (the norm of the test charge is              1.0000)
       1 -93.5012       2 -93.5011       3 -93.5011       4 -93.5011       5 -93.5011
       6 -93.5011       7 -93.5011       8 -93.5011       9 -93.5011      10 -93.5011
      11 -93.5011      12 -93.5011      13 -39.9579      14 -39.9583      15 -39.9580
      16 -39.9582      17 -39.9581      18 -39.9582      19 -39.9582      20 -39.9581
      21 -39.9583      22 -39.9580      23 -39.9582      24 -39.9582      25 -39.9582
      26 -39.9581      27 -39.9581      28 -39.9581      29 -39.9582      30 -39.9581
      31 -39.9581      32 -39.9582      33 -39.9580      34 -39.9582      35 -39.9582
      36 -39.9582      37 -40.6440      38 -40.6441      39 -40.6440      40 -40.6442
      41 -40.6440      42 -40.6439      43 -40.6441      44 -40.6440      45 -40.6443
      46 -40.6438      47 -40.6439      48 -40.6440      49 -40.6437      50 -40.6443
      51 -40.6439      52 -40.6441      53 -40.6440      54 -40.6441      55 -40.6439
      56 -40.6441      57 -40.6442      58 -40.6438      59 -40.6440      60 -40.6439
      61 -40.6443      62 -40.6442      63 -40.6442      64 -40.6441      65 -40.6443
      66 -40.6441      67 -40.6440      68 -40.6441      69 -40.6439      70 -40.6442
      71 -40.6442      72 -40.6439      73 -40.6444      74 -40.6439      75 -40.6440
      76 -40.6442      77 -40.6439      78 -40.6443      79 -40.6442      80 -40.6438
      81 -40.6442      82 -40.6440      83 -40.6439      84 -40.6442      85 -56.8184
      86 -56.8184      87 -56.8184      88 -56.8184      89 -56.8184      90 -56.8184
      91 -56.8184      92 -56.8184      93 -56.8184      94 -56.8184      95 -56.8184
      96 -56.8184      97 -56.8184      98 -56.8184      99 -56.8184     100 -56.8184
     101 -56.8184     102 -56.8184     103 -56.8184     104 -56.8184     105 -56.8184
     106 -56.8184     107 -56.8184     108 -56.8184     109 -56.3791     110 -56.3790
     111 -56.3791     112 -56.3790     113 -56.3790     114 -56.3790     115 -56.3790
     116 -56.3790     117 -56.3790     118 -56.3790     119 -56.3790     120 -56.3790
     121 -56.3790     122 -56.3791     123 -56.3790     124 -56.3790     125 -56.3790
     126 -56.3790     127 -56.3791     128 -56.3790     129 -56.3790     130 -56.3790
     131 -56.3790     132 -56.3790     133 -56.6438     134 -56.6438     135 -56.6438
     136 -56.6438     137 -56.6438     138 -56.6438     139 -56.6438     140 -56.6438
     141 -56.6438     142 -56.6438     143 -56.6438     144 -56.6438     145 -56.6438
     146 -56.6438     147 -56.6438     148 -56.6438     149 -56.6438     150 -56.6438
     151 -56.6438     152 -56.6438     153 -56.6438     154 -56.6438     155 -56.6438
     156 -56.6438     157 -57.2096     158 -57.2096     159 -57.2096     160 -57.2095
     161 -57.2096     162 -57.2096     163 -57.2096     164 -57.2096     165 -57.2095
     166 -57.2096     167 -57.2096     168 -57.2096     169 -57.2096     170 -57.2095
     171 -57.2096     172 -57.2096     173 -57.2096     174 -57.2096     175 -57.2096
     176 -57.2096     177 -57.2095     178 -57.2096     179 -57.2096     180 -57.2096
     181 -57.2096     182 -57.2096     183 -57.2096     184 -57.2096     185 -57.2096
     186 -57.2096     187 -57.2096     188 -57.2096     189 -57.2096     190 -57.2096
     191 -57.2096     192 -57.2096     193 -57.2096     194 -57.2096     195 -57.2096
     196 -57.2096     197 -57.2096     198 -57.2096     199 -57.2096     200 -57.2096
     201 -57.2095     202 -57.2096     203 -57.2096     204 -57.2095     205 -72.5280
     206 -72.5280     207 -72.5280     208 -72.5280     209 -72.5280     210 -72.5280
     211 -72.5280     212 -72.5280     213 -72.5280     214 -72.5280     215 -72.5280
     216 -72.5280     217 -72.5280     218 -72.5280     219 -72.5280     220 -72.5280
     221 -72.5280     222 -72.5280     223 -72.5280     224 -72.5280     225 -72.5279
     226 -72.5280     227 -72.5280     228 -72.5280     229 -72.5280     230 -72.5280
     231 -72.5280     232 -72.5280     233 -72.5280     234 -72.5280     235 -72.5280
     236 -72.5281     237 -72.5281     238 -72.5280     239 -72.5280     240 -72.5280
     241 -72.5281     242 -72.5280     243 -72.5280     244 -72.5281     245 -72.5281
     246 -72.5280     247 -72.5280     248 -72.5281     249 -72.5280     250 -72.5280
     251 -72.5281     252 -72.5280
 
 
 
 E-fermi :  -2.4922     XC(G=0):  -4.0984     alpha+bet : -3.1867


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.1313      2.00000
      2     -24.1309      2.00000
      3     -24.1308      2.00000
      4     -24.0573      2.00000
      5     -24.0573      2.00000
      6     -24.0572      2.00000
      7     -24.0570      2.00000
      8     -24.0570      2.00000
      9     -24.0569      2.00000
     10     -23.9809      2.00000
     11     -23.9809      2.00000
     12     -23.9808      2.00000
     13     -23.8638      2.00000
     14     -23.8637      2.00000
     15     -23.8637      2.00000
     16     -23.8289      2.00000
     17     -23.8289      2.00000
     18     -23.8289      2.00000
     19     -23.8285      2.00000
     20     -23.8285      2.00000
     21     -23.8284      2.00000
     22     -23.7936      2.00000
     23     -23.7931      2.00000
     24     -23.7930      2.00000
     25     -19.2995      2.00000
     26     -19.2911      2.00000
     27     -19.2911      2.00000
     28     -19.2911      2.00000
     29     -19.2845      2.00000
     30     -19.2845      2.00000
     31     -19.2846      2.00000
     32     -19.2803      2.00000
     33     -18.2324      2.00000
     34     -18.2323      2.00000
     35     -18.2281      2.00000
     36     -18.0118      2.00000
     37     -18.0118      2.00000
     38     -18.0117      2.00000
     39     -17.9965      2.00000
     40     -17.9965      2.00000
     41     -17.9965      2.00000
     42     -17.9889      2.00000
     43     -17.9889      2.00000
     44     -17.9888      2.00000
     45     -17.8960      2.00000
     46     -17.8960      2.00000
     47     -17.8617      2.00000
     48     -17.8617      2.00000
     49     -17.8616      2.00000
     50     -17.8543      2.00000
     51     -17.8543      2.00000
     52     -17.8543      2.00000
     53     -17.8464      2.00000
     54     -17.8464      2.00000
     55     -17.8463      2.00000
     56     -17.7872      2.00000
     57     -17.7872      2.00000
     58     -17.7872      2.00000
     59     -17.7769      2.00000
     60     -17.7768      2.00000
     61     -17.7768      2.00000
     62     -17.7541      2.00000
     63     -17.7541      2.00000
     64     -17.7541      2.00000
     65     -17.7470      2.00000
     66     -17.7470      2.00000
     67     -17.7034      2.00000
     68     -17.7034      2.00000
     69     -17.7033      2.00000
     70     -17.6683      2.00000
     71     -17.6616      2.00000
     72     -17.6616      2.00000
     73     -17.0382      2.00000
     74     -16.8940      2.00000
     75     -16.8940      2.00000
     76     -16.8939      2.00000
     77     -16.7845      2.00000
     78     -16.7845      2.00000
     79     -16.7845      2.00000
     80     -16.7117      2.00000
     81     -15.9472      2.00000
     82     -15.9472      2.00000
     83     -15.8955      2.00000
     84     -15.8955      2.00000
     85     -15.8955      2.00000
     86     -15.8065      2.00000
     87     -15.8065      2.00000
     88     -15.8065      2.00000
     89     -15.7895      2.00000
     90     -15.7894      2.00000
     91     -15.7895      2.00000
     92     -15.7227      2.00000
     93     -15.7227      2.00000
     94     -15.7227      2.00000
     95     -15.7148      2.00000
     96     -15.7148      2.00000
     97     -13.6653      2.00000
     98     -13.6652      2.00000
     99     -13.6056      2.00000
    100     -13.6056      2.00000
    101     -13.6056      2.00000
    102     -13.5337      2.00000
    103     -13.5337      2.00000
    104     -13.5337      2.00000
    105     -13.5099      2.00000
    106     -13.5099      2.00000
    107     -13.5099      2.00000
    108     -13.4459      2.00000
    109     -13.4459      2.00000
    110     -13.4459      2.00000
    111     -13.4057      2.00000
    112     -13.4057      2.00000
    113     -13.2419      2.00000
    114     -13.0835      2.00000
    115     -13.0836      2.00000
    116     -13.0835      2.00000
    117     -12.8948      2.00000
    118     -12.8949      2.00000
    119     -12.8948      2.00000
    120     -12.7075      2.00000
    121     -12.5896      2.00000
    122     -12.5896      2.00000
    123     -12.4892      2.00000
    124     -12.3704      2.00000
    125     -12.3704      2.00000
    126     -12.3704      2.00000
    127     -12.2837      2.00000
    128     -12.2837      2.00000
    129     -12.2836      2.00000
    130     -12.2203      2.00000
    131     -12.2203      2.00000
    132     -12.2203      2.00000
    133     -12.2189      2.00000
    134     -12.2189      2.00000
    135     -12.2189      2.00000
    136     -12.1191      2.00000
    137     -12.0477      2.00000
    138     -12.0477      2.00000
    139     -12.0477      2.00000
    140     -12.0469      2.00000
    141     -12.0469      2.00000
    142     -12.0395      2.00000
    143     -12.0394      2.00000
    144     -12.0394      2.00000
    145     -12.0186      2.00000
    146     -11.9378      2.00000
    147     -11.9378      2.00000
    148     -11.7829      2.00000
    149     -11.7829      2.00000
    150     -11.7829      2.00000
    151     -11.6423      2.00000
    152     -11.6423      2.00000
    153     -11.6423      2.00000
    154     -11.6045      2.00000
    155     -11.6045      2.00000
    156     -11.6045      2.00000
    157     -11.6014      2.00000
    158     -11.6013      2.00000
    159     -11.6013      2.00000
    160     -11.4101      2.00000
    161     -11.4101      2.00000
    162     -11.4100      2.00000
    163     -11.3688      2.00000
    164     -11.3688      2.00000
    165     -11.2341      2.00000
    166     -11.2341      2.00000
    167     -11.2341      2.00000
    168     -11.1771      2.00000
    169     -10.9620      2.00000
    170     -10.9620      2.00000
    171     -10.7862      2.00000
    172     -10.7862      2.00000
    173     -10.7862      2.00000
    174     -10.4711      2.00000
    175     -10.4711      2.00000
    176     -10.4711      2.00000
    177     -10.3562      2.00000
    178     -10.3562      2.00000
    179     -10.3562      2.00000
    180     -10.3024      2.00000
    181     -10.3024      2.00000
    182     -10.3023      2.00000
    183     -10.2049      2.00000
    184     -10.2049      2.00000
    185      -9.8726      2.00000
    186      -9.7290      2.00000
    187      -9.7290      2.00000
    188      -9.7290      2.00000
    189      -9.6405      2.00000
    190      -9.6405      2.00000
    191      -9.6404      2.00000
    192      -9.6313      2.00000
    193      -9.4933      2.00000
    194      -9.3800      2.00000
    195      -9.3799      2.00000
    196      -9.2299      2.00000
    197      -9.2299      2.00000
    198      -9.2299      2.00000
    199      -9.2097      2.00000
    200      -9.1256      2.00000
    201      -9.1256      2.00000
    202      -9.1256      2.00000
    203      -9.1097      2.00000
    204      -9.0900      2.00000
    205      -9.0900      2.00000
    206      -9.0900      2.00000
    207      -9.0599      2.00000
    208      -9.0599      2.00000
    209      -9.0599      2.00000
    210      -9.0260      2.00000
    211      -9.0260      2.00000
    212      -9.0260      2.00000
    213      -8.8896      2.00000
    214      -8.8646      2.00000
    215      -8.8646      2.00000
    216      -8.8646      2.00000
    217      -8.8442      2.00000
    218      -8.7973      2.00000
    219      -8.7973      2.00000
    220      -8.7972      2.00000
    221      -8.7493      2.00000
    222      -8.7492      2.00000
    223      -8.6701      2.00000
    224      -8.6701      2.00000
    225      -8.6701      2.00000
    226      -8.4449      2.00000
    227      -8.4449      2.00000
    228      -8.4449      2.00000
    229      -8.4190      2.00000
    230      -8.4190      2.00000
    231      -8.4107      2.00000
    232      -8.4107      2.00000
    233      -8.4107      2.00000
    234      -8.3532      2.00000
    235      -8.3532      2.00000
    236      -8.3532      2.00000
    237      -8.3049      2.00000
    238      -8.2859      2.00000
    239      -8.2260      2.00000
    240      -8.2240      2.00000
    241      -8.2240      2.00000
    242      -8.2240      2.00000
    243      -8.1471      2.00000
    244      -8.1471      2.00000
    245      -8.1471      2.00000
    246      -8.1286      2.00000
    247      -8.1286      2.00000
    248      -8.0847      2.00000
    249      -8.0847      2.00000
    250      -8.0847      2.00000
    251      -8.0427      2.00000
    252      -8.0427      2.00000
    253      -8.0427      2.00000
    254      -8.0383      2.00000
    255      -8.0383      2.00000
    256      -8.0189      2.00000
    257      -8.0189      2.00000
    258      -8.0188      2.00000
    259      -7.8867      2.00000
    260      -7.8867      2.00000
    261      -7.8867      2.00000
    262      -7.7908      2.00000
    263      -7.7908      2.00000
    264      -7.7790      2.00000
    265      -7.7790      2.00000
    266      -7.7790      2.00000
    267      -7.7483      2.00000
    268      -7.7482      2.00000
    269      -7.6916      2.00000
    270      -7.6893      2.00000
    271      -7.6893      2.00000
    272      -7.6893      2.00000
    273      -7.6281      2.00000
    274      -7.6281      2.00000
    275      -7.6281      2.00000
    276      -7.5805      2.00000
    277      -7.5557      2.00000
    278      -7.5556      2.00000
    279      -7.5557      2.00000
    280      -7.5506      2.00000
    281      -7.5506      2.00000
    282      -7.4903      2.00000
    283      -7.4903      2.00000
    284      -7.4181      2.00000
    285      -7.4181      2.00000
    286      -7.4181      2.00000
    287      -7.3746      2.00000
    288      -7.3746      2.00000
    289      -7.3746      2.00000
    290      -7.2252      2.00000
    291      -7.2240      2.00000
    292      -7.2240      2.00000
    293      -7.2240      2.00000
    294      -7.1928      2.00000
    295      -7.1928      2.00000
    296      -7.1475      2.00000
    297      -7.1475      2.00000
    298      -7.1475      2.00000
    299      -7.0547      2.00000
    300      -7.0547      2.00000
    301      -7.0547      2.00000
    302      -6.9745      2.00000
    303      -6.9673      2.00000
    304      -6.9673      2.00000
    305      -6.9673      2.00000
    306      -6.9525      2.00000
    307      -6.8249      2.00000
    308      -6.8249      2.00000
    309      -6.8248      2.00000
    310      -6.6273      2.00000
    311      -6.5854      2.00000
    312      -6.5854      2.00000
    313      -6.5854      2.00000
    314      -6.4589      2.00000
    315      -6.4589      2.00000
    316      -6.4589      2.00000
    317      -6.3852      2.00000
    318      -6.3852      2.00000
    319      -6.3852      2.00000
    320      -6.3095      2.00000
    321      -6.3095      2.00000
    322      -6.3095      2.00000
    323      -6.1741      2.00000
    324      -6.1741      2.00000
    325      -6.1741      2.00000
    326      -6.1400      2.00000
    327      -6.1400      2.00000
    328      -6.1399      2.00000
    329      -6.0807      2.00000
    330      -6.0807      2.00000
    331      -5.9807      2.00000
    332      -5.9807      2.00000
    333      -5.8646      2.00000
    334      -5.8646      2.00000
    335      -5.8646      2.00000
    336      -5.8353      2.00000
    337      -5.8353      2.00000
    338      -5.8353      2.00000
    339      -5.8212      2.00000
    340      -5.8212      2.00000
    341      -5.8212      2.00000
    342      -5.8097      2.00000
    343      -5.8097      2.00000
    344      -5.8097      2.00000
    345      -5.7243      2.00000
    346      -5.7243      2.00000
    347      -5.6741      2.00000
    348      -5.6694      2.00000
    349      -5.6694      2.00000
    350      -5.6579      2.00000
    351      -5.6579      2.00000
    352      -5.6579      2.00000
    353      -5.4397      2.00000
    354      -5.4397      2.00000
    355      -5.4397      2.00000
    356      -5.3186      2.00000
    357      -5.3186      2.00000
    358      -5.3186      2.00000
    359      -5.1963      2.00000
    360      -5.1963      2.00000
    361      -5.1963      2.00000
    362      -5.1588      2.00000
    363      -5.1588      2.00000
    364      -4.9216      2.00000
    365      -4.9215      2.00000
    366      -4.9216      2.00000
    367      -4.8657      2.00000
    368      -4.8657      2.00000
    369      -4.8657      2.00000
    370      -4.6593      2.00000
    371      -4.4456      2.00000
    372      -4.4456      2.00000
    373      -4.4455      2.00000
    374      -4.2546      2.00000
    375      -4.2546      2.00000
    376      -4.2546      2.00000
    377      -4.1665      2.00000
    378      -4.1665      2.00000
    379      -4.1664      2.00000
    380      -4.1640      2.00000
    381      -4.1640      2.00000
    382      -4.1640      2.00000
    383      -4.1193      2.00000
    384      -4.1193      2.00000
    385      -4.1193      2.00000
    386      -3.9776      2.00000
    387      -3.9776      2.00000
    388      -3.7789      2.00000
    389      -3.7789      2.00000
    390      -3.7789      2.00000
    391      -3.7496      2.00000
    392      -3.7496      2.00000
    393      -3.7496      2.00000
    394      -3.7209      2.00000
    395      -3.7209      2.00000
    396      -3.7120      2.00000
    397      -3.5651      2.00000
    398      -3.5651      2.00000
    399      -3.5586      2.00000
    400      -3.5467      2.00000
    401      -3.5467      2.00000
    402      -3.5467      2.00000
    403      -3.4641      2.00000
    404      -3.4407      2.00000
    405      -3.4171      2.00000
    406      -3.4171      2.00000
    407      -3.3711      2.00000
    408      -3.3711      2.00000
    409      -3.3711      2.00000
    410      -3.3145      2.00000
    411      -3.3145      2.00000
    412      -3.3145      2.00000
    413      -3.2519      2.00000
    414      -3.2519      2.00000
    415      -3.2518      2.00000
    416      -3.2295      2.00000
    417      -3.2295      2.00000
    418      -3.2295      2.00000
    419      -3.2279      2.00000
    420      -3.2279      2.00000
    421      -3.2279      2.00000
    422      -3.0978      2.00000
    423      -3.0915      2.00000
    424      -3.0915      2.00000
    425      -3.0915      2.00000
    426      -3.0750      2.00000
    427      -3.0750      2.00000
    428      -3.0750      2.00000
    429      -2.9649      2.00000
    430      -2.9649      2.00000
    431      -2.9649      2.00000
    432      -2.8310      2.00000
    433      -2.8310      2.00000
    434      -2.8310      2.00000
    435      -2.8199      2.00000
    436      -2.8199      2.00000
    437      -2.8199      2.00000
    438      -2.7970      2.00000
    439      -2.7970      2.00000
    440      -2.7935      2.00000
    441      -2.7935      2.00000
    442      -2.7921      2.00000
    443      -2.7921      2.00000
    444      -2.7921      2.00000
    445      -2.7893      2.00000
    446      -2.7893      2.00000
    447      -2.7893      2.00000
    448      -2.7319      2.00000
    449      -2.7319      2.00000
    450      -2.7319      2.00000
    451      -2.7204      2.00000
    452      -2.7204      2.00000
    453      -2.7204      2.00000
    454      -2.5658      2.00000
    455      -2.5658      2.00000
    456      -2.5641      2.00000
    457      -1.0163      0.00000
    458      -0.9932      0.00000
    459      -0.9932      0.00000
    460      -0.6407      0.00000
    461      -0.6407      0.00000
    462      -0.6407      0.00000
    463      -0.6097      0.00000
    464      -0.6097      0.00000
    465      -0.6097      0.00000
    466      -0.2574      0.00000
    467      -0.2574      0.00000
    468      -0.2418      0.00000
    469       0.3413      0.00000
    470       0.3413      0.00000
    471       0.4226      0.00000
    472       0.4226      0.00000
    473       0.4226      0.00000
    474       0.5432      0.00000
    475       0.5432      0.00000
    476       0.5432      0.00000
    477       0.5617      0.00000
    478       0.5617      0.00000
    479       0.5617      0.00000
    480       0.6789      0.00000
    481       0.6789      0.00000
    482       0.6789      0.00000
    483       0.7524      0.00000
    484       0.7524      0.00000
    485       1.0043      0.00000
    486       1.0190      0.00000
    487       1.1096      0.00000
    488       1.1097      0.00000
    489       1.2516      0.00000
    490       1.2516      0.00000
    491       1.2516      0.00000
    492       1.2879      0.00000
    493       1.2880      0.00000
    494       1.2880      0.00000
    495       1.3091      0.00000
    496       1.3091      0.00000
    497       1.4422      0.00000
    498       1.4422      0.00000
    499       1.4422      0.00000
    500       1.4766      0.00000
    501       1.4766      0.00000
    502       1.4766      0.00000
    503       1.5143      0.00000
    504       1.6062      0.00000
    505       1.6062      0.00000
    506       1.6062      0.00000
    507       1.6403      0.00000
    508       1.6404      0.00000
    509       1.6404      0.00000
    510       1.6870      0.00000
    511       1.6870      0.00000
    512       1.7173      0.00000
    513       1.7173      0.00000
    514       1.7173      0.00000
    515       1.7319      0.00000
    516       1.7663      0.00000
    517       1.7663      0.00000
    518       1.7663      0.00000
    519       1.7837      0.00000
    520       1.7837      0.00000
    521       1.7837      0.00000
    522       1.8661      0.00000
    523       1.8661      0.00000
    524       1.8661      0.00000
    525       2.0589      0.00000
    526       2.1097      0.00000
    527       2.1097      0.00000
    528       2.1867      0.00000
    529       2.1867      0.00000
    530       2.1867      0.00000
    531       2.2008      0.00000
    532       2.4045      0.00000
    533       2.4045      0.00000
    534       2.4045      0.00000
    535       2.4286      0.00000
    536       2.4286      0.00000
    537       2.4325      0.00000
    538       2.5727      0.00000
    539       2.5727      0.00000
    540       2.5727      0.00000
    541       2.6027      0.00000
    542       2.6027      0.00000
    543       2.6027      0.00000
    544       2.6065      0.00000
    545       2.6065      0.00000
    546       2.6340      0.00000
    547       2.6645      0.00000
    548       2.6804      0.00000
    549       2.6804      0.00000
    550       2.6804      0.00000
    551       2.8187      0.00000
    552       2.8187      0.00000
    553       2.8187      0.00000
    554       2.8555      0.00000
    555       2.8555      0.00000
    556       3.1317      0.00000
    557       3.1849      0.00000
    558       3.1849      0.00000
    559       3.1849      0.00000
    560       3.1918      0.00000
    561       3.3356      0.00000
    562       3.3355      0.00000
    563       3.3851      0.00000
    564       3.3851      0.00000
    565       3.3851      0.00000
    566       3.4706      0.00000
    567       3.4706      0.00000
    568       3.4706      0.00000
    569       3.5770      0.00000
    570       3.6285      0.00000
    571       3.6285      0.00000
    572       3.6285      0.00000
    573       3.6383      0.00000
    574       3.7402      0.00000
    575       3.7402      0.00000
    576       3.7461      0.00000
    577       3.7461      0.00000
    578       3.7461      0.00000
    579       3.7891      0.00000
    580       3.7892      0.00000
    581       3.7896      0.00000
    582       3.8024      0.00000
    583       3.8024      0.00000
    584       3.8024      0.00000
    585       3.8376      0.00000
    586       3.8846      0.00000
    587       3.8854      0.00000
    588       3.8887      0.00000
    589       3.9673      0.00000
    590       4.0232      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
 
 pseudopotential strength for first ion, spin component:           1
 -8.248   0.000  -0.000  -0.000  -0.000  -8.604   0.000  -0.000
  0.000  -8.259  -0.000   0.000   0.000   0.000  -8.615  -0.000
 -0.000  -0.000  -8.694  -0.000   0.352  -0.000  -0.000  -9.030
 -0.000   0.000  -0.000  -9.188   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.352   0.000  -8.263  -0.000   0.000   0.336
 -8.604   0.000  -0.000  -0.000  -0.000  -8.902   0.000  -0.000
  0.000  -8.615  -0.000   0.000   0.000   0.000  -8.912  -0.000
 -0.000  -0.000  -9.030  -0.000   0.336  -0.000  -0.000  -9.309
 -0.000   0.000  -0.000  -9.501   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.336   0.000  -8.618  -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  -0.001   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
  3.380  -0.000   0.000  -0.000  -0.000  -1.069   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.011   0.000
 -0.000   3.521   0.000   0.000  -0.000   0.000  -1.205  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.053   0.000   0.000
  0.000   0.000   4.945  -0.000   0.089  -0.000  -0.000  -2.725   0.000  -0.329  -1.673   0.251  -0.142  -0.000  -0.000   0.003
 -0.000   0.000  -0.000   3.130  -0.000   0.000  -0.000   0.000  -4.434   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.089  -0.000   4.871   0.000   0.000  -0.317   0.000  -2.803  -2.458   0.346   0.043  -0.000  -0.000   0.002
 -1.069   0.000  -0.000   0.000   0.000   0.741  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.006  -0.000
  0.000  -1.205  -0.000  -0.000   0.000  -0.000   0.877   0.000   0.000  -0.000   0.000   0.000   0.000   0.048  -0.000  -0.000
 -0.000  -0.000  -2.725   0.000  -0.317   0.000   0.000   2.445  -0.000   0.523   1.625  -0.315   0.123   0.000   0.000  -0.007
  0.000  -0.000   0.000  -4.434   0.000  -0.000   0.000  -0.000   6.713  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.329   0.000  -2.803  -0.000  -0.000   0.523  -0.000   2.651   2.379  -0.449  -0.035   0.000   0.000   0.000
  0.000  -0.000  -1.673   0.000  -2.458  -0.000   0.000   1.625  -0.000   2.379   2.872  -0.553   0.008   0.000   0.000  -0.001
  0.000  -0.000   0.251  -0.000   0.346  -0.000   0.000  -0.315   0.000  -0.449  -0.553   0.133  -0.001  -0.000  -0.000   0.000
 -0.000  -0.000  -0.142  -0.000   0.043   0.000   0.000   0.123  -0.000  -0.035   0.008  -0.001   0.054   0.000  -0.000  -0.009
  0.000  -0.053  -0.000  -0.000  -0.000  -0.000   0.048   0.000   0.000   0.000   0.000  -0.000   0.000   0.657  -0.000  -0.000
  0.011   0.000  -0.000  -0.000  -0.000  -0.006  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.621   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  -0.003  -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


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.510   0.638   8.395   9.544
  2        0.510   0.638   8.395   9.544
  3        0.510   0.638   8.395   9.544
  4        0.510   0.638   8.395   9.544
  5        0.510   0.638   8.395   9.544
  6        0.510   0.638   8.395   9.544
  7        0.511   0.638   8.395   9.544
  8        0.511   0.638   8.395   9.544
  9        0.511   0.638   8.395   9.544
 10        0.511   0.638   8.395   9.544
 11        0.511   0.638   8.395   9.544
 12        0.511   0.638   8.395   9.544
 13        0.651   0.045   0.000   0.697
 14        0.651   0.045   0.000   0.697
 15        0.651   0.045   0.000   0.697
 16        0.651   0.045   0.000   0.697
 17        0.651   0.045   0.000   0.697
 18        0.651   0.045   0.000   0.697
 19        0.651   0.045   0.000   0.697
 20        0.651   0.045   0.000   0.697
 21        0.651   0.045   0.000   0.697
 22        0.651   0.045   0.000   0.697
 23        0.651   0.045   0.000   0.697
 24        0.651   0.045   0.000   0.697
 25        0.651   0.045   0.000   0.697
 26        0.651   0.045   0.000   0.697
 27        0.651   0.045   0.000   0.697
 28        0.651   0.045   0.000   0.697
 29        0.651   0.045   0.000   0.697
 30        0.651   0.045   0.000   0.697
 31        0.651   0.045   0.000   0.697
 32        0.651   0.045   0.000   0.697
 33        0.651   0.045   0.000   0.697
 34        0.651   0.045   0.000   0.697
 35        0.651   0.045   0.000   0.697
 36        0.651   0.045   0.000   0.697
 37        0.648   0.048   0.000   0.696
 38        0.648   0.048   0.000   0.696
 39        0.648   0.048   0.000   0.696
 40        0.648   0.048   0.000   0.696
 41        0.648   0.048   0.000   0.696
 42        0.648   0.048   0.000   0.696
 43        0.648   0.048   0.000   0.696
 44        0.648   0.048   0.000   0.696
 45        0.648   0.048   0.000   0.696
 46        0.648   0.048   0.000   0.696
 47        0.648   0.048   0.000   0.696
 48        0.648   0.048   0.000   0.696
 49        0.648   0.048   0.000   0.696
 50        0.648   0.048   0.000   0.697
 51        0.648   0.048   0.000   0.696
 52        0.648   0.048   0.000   0.696
 53        0.648   0.048   0.000   0.696
 54        0.648   0.048   0.000   0.696
 55        0.648   0.048   0.000   0.696
 56        0.648   0.048   0.000   0.696
 57        0.648   0.048   0.000   0.696
 58        0.648   0.048   0.000   0.696
 59        0.648   0.048   0.000   0.696
 60        0.648   0.048   0.000   0.696
 61        0.648   0.048   0.000   0.697
 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        0.648   0.048   0.000   0.696
 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   0.697
 74        0.648   0.048   0.000   0.696
 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        0.648   0.048   0.000   0.697
 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        0.648   0.048   0.000   0.696
 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   1.769   0.000   2.629
 94        0.860   1.769   0.000   2.629
 95        0.860   1.769   0.000   2.629
 96        0.860   1.769   0.000   2.629
 97        0.860   1.769   0.000   2.629
 98        0.860   1.769   0.000   2.629
 99        0.860   1.769   0.000   2.629
100        0.860   1.769   0.000   2.629
101        0.860   1.769   0.000   2.629
102        0.860   1.769   0.000   2.629
103        0.860   1.769   0.000   2.629
104        0.860   1.769   0.000   2.629
105        0.860   1.769   0.000   2.629
106        0.860   1.769   0.000   2.629
107        0.860   1.769   0.000   2.629
108        0.860   1.769   0.000   2.629
109        0.864   1.779   0.000   2.644
110        0.864   1.779   0.000   2.644
111        0.864   1.779   0.000   2.644
112        0.864   1.779   0.000   2.644
113        0.864   1.779   0.000   2.644
114        0.864   1.779   0.000   2.644
115        0.864   1.779   0.000   2.644
116        0.864   1.779   0.000   2.644
117        0.864   1.779   0.000   2.644
118        0.864   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        0.864   1.779   0.000   2.644
122        0.864   1.779   0.000   2.644
123        0.864   1.779   0.000   2.644
124        0.864   1.779   0.000   2.644
125        0.864   1.779   0.000   2.644
126        0.864   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   1.779   0.000   2.644
130        0.864   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   1.797   0.000   2.656
135        0.859   1.797   0.000   2.656
136        0.859   1.797   0.000   2.656
137        0.859   1.797   0.000   2.656
138        0.859   1.797   0.000   2.656
139        0.859   1.797   0.000   2.656
140        0.859   1.797   0.000   2.656
141        0.859   1.797   0.000   2.656
142        0.859   1.797   0.000   2.656
143        0.859   1.797   0.000   2.656
144        0.859   1.797   0.000   2.656
145        0.859   1.797   0.000   2.656
146        0.859   1.797   0.000   2.656
147        0.859   1.797   0.000   2.656
148        0.859   1.797   0.000   2.656
149        0.859   1.797   0.000   2.656
150        0.859   1.797   0.000   2.656
151        0.859   1.797   0.000   2.656
152        0.859   1.797   0.000   2.656
153        0.859   1.797   0.000   2.656
154        0.859   1.797   0.000   2.656
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   2.643
158        0.865   1.778   0.000   2.643
159        0.865   1.778   0.000   2.643
160        0.865   1.778   0.000   2.643
161        0.865   1.778   0.000   2.643
162        0.865   1.778   0.000   2.643
163        0.865   1.778   0.000   2.643
164        0.865   1.778   0.000   2.643
165        0.865   1.778   0.000   2.643
166        0.865   1.778   0.000   2.643
167        0.865   1.778   0.000   2.643
168        0.865   1.778   0.000   2.643
169        0.865   1.778   0.000   2.643
170        0.865   1.778   0.000   2.643
171        0.865   1.778   0.000   2.643
172        0.865   1.778   0.000   2.643
173        0.865   1.778   0.000   2.643
174        0.865   1.778   0.000   2.643
175        0.865   1.778   0.000   2.643
176        0.865   1.778   0.000   2.643
177        0.865   1.778   0.000   2.643
178        0.865   1.778   0.000   2.643
179        0.865   1.778   0.000   2.643
180        0.865   1.778   0.000   2.643
181        0.865   1.778   0.000   2.643
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   2.643
185        0.865   1.778   0.000   2.643
186        0.865   1.778   0.000   2.643
187        0.865   1.778   0.000   2.643
188        0.865   1.778   0.000   2.643
189        0.865   1.778   0.000   2.643
190        0.865   1.778   0.000   2.643
191        0.865   1.778   0.000   2.643
192        0.865   1.778   0.000   2.643
193        0.865   1.778   0.000   2.643
194        0.865   1.778   0.000   2.643
195        0.865   1.778   0.000   2.643
196        0.865   1.778   0.000   2.643
197        0.865   1.778   0.000   2.643
198        0.865   1.778   0.000   2.643
199        0.865   1.778   0.000   2.643
200        0.865   1.778   0.000   2.643
201        0.865   1.778   0.000   2.643
202        0.865   1.778   0.000   2.643
203        0.865   1.778   0.000   2.643
204        0.865   1.778   0.000   2.643
205        1.233   2.633   0.000   3.866
206        1.233   2.633   0.000   3.866
207        1.233   2.633   0.000   3.866
208        1.233   2.633   0.000   3.866
209        1.233   2.633   0.000   3.866
210        1.233   2.633   0.000   3.866
211        1.233   2.633   0.000   3.866
212        1.233   2.633   0.000   3.866
213        1.233   2.633   0.000   3.866
214        1.233   2.633   0.000   3.866
215        1.233   2.633   0.000   3.866
216        1.233   2.633   0.000   3.866
217        1.233   2.633   0.000   3.866
218        1.233   2.633   0.000   3.866
219        1.233   2.633   0.000   3.866
220        1.233   2.633   0.000   3.866
221        1.233   2.633   0.000   3.866
222        1.233   2.633   0.000   3.866
223        1.233   2.633   0.000   3.866
224        1.233   2.633   0.000   3.866
225        1.233   2.633   0.000   3.866
226        1.233   2.633   0.000   3.866
227        1.233   2.633   0.000   3.866
228        1.233   2.633   0.000   3.866
229        1.233   2.633   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   2.633   0.000   3.866
233        1.233   2.633   0.000   3.866
234        1.233   2.633   0.000   3.866
235        1.233   2.633   0.000   3.866
236        1.233   2.633   0.000   3.866
237        1.233   2.633   0.000   3.866
238        1.233   2.633   0.000   3.866
239        1.233   2.633   0.000   3.866
240        1.233   2.633   0.000   3.866
241        1.233   2.633   0.000   3.866
242        1.233   2.633   0.000   3.866
243        1.233   2.633   0.000   3.866
244        1.233   2.633   0.000   3.866
245        1.233   2.633   0.000   3.866
246        1.233   2.633   0.000   3.866
247        1.233   2.633   0.000   3.866
248        1.233   2.633   0.000   3.866
249        1.233   2.633   0.000   3.866
250        1.233   2.633   0.000   3.866
251        1.233   2.633   0.000   3.866
252        1.233   2.633   0.000   3.866
------------------------------------------------
tot      215.583 351.065 100.742 667.390
 
    FORLOC:  cpu time    0.2500: real time    0.2504
    FORNL :  cpu time    8.0567: real time    8.0677
    STRESS:  cpu time   10.2772: real time   10.2961
    FORCOR:  cpu time    0.5023: real time    0.5030
    OFIELD:  cpu time    0.0009: real time    0.0009

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)  -16.32345

 E6    (eV) :   -11.3956
 E8    (eV) :    -4.9279
 % E8        : 30.19
    FORVDW:  cpu time    3.0127: real time    3.0252

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   612.57907   612.57907   612.57907
  Ewald   20515.49999 20515.47061 20515.48421     0.00744     0.02271    -0.00634
  Hartree 33748.94174 33748.91611 33748.92472     0.00793     0.01059    -0.00735
  E(xc)   -3716.37859 -3716.37861 -3716.37859    -0.00000     0.00004     0.00001
  Local  -65848.78522-65848.73091-65848.75115    -0.01464    -0.03018     0.01421
  n-local -1326.63805 -1326.63784 -1326.63729    -0.00005    -0.00007    -0.00030
  augment  2120.88712  2120.88735  2120.88713     0.00015     0.00001    -0.00005
  Kinetic 13901.34386 13901.34464 13901.34086    -0.00090    -0.00190     0.00093
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -7.39909    -7.39911    -7.39913     0.00000    -0.00003     0.00004
  -------------------------------------------------------------------------------------
  Total       0.05083     0.05130     0.04983    -0.00007     0.00118     0.00116
  in kB       0.01276     0.01288     0.01251    -0.00002     0.00030     0.00029
  external pressure =        0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     6381.18
      direct lattice vectors                 reciprocal lattice vectors
    18.548138681  0.000000830 -0.000001669     0.053913766 -0.000000002  0.000000005
     0.000000830 18.548140784  0.000000929    -0.000000002  0.053913759 -0.000000003
    -0.000001668  0.000000929 18.548138186     0.000000005 -0.000000003  0.053913767

  length of vectors
    18.548138681 18.548140784 18.548138186     0.053913766  0.053913759  0.053913767


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.276E-02 -.555E+03 0.363E-02   -.288E-02 0.555E+03 -.360E-02   -.938E-03 -.489E-01 -.852E-03
   0.156E-02 0.555E+03 -.205E-02   -.156E-02 -.555E+03 0.234E-02   -.972E-03 0.499E-01 -.898E-03
   0.133E-02 -.743E-03 -.555E+03   -.137E-02 0.795E-03 0.555E+03   -.269E-04 0.179E-04 -.493E-01
   0.189E-02 0.268E-02 0.555E+03   -.201E-02 -.270E-02 -.555E+03   0.214E-04 -.499E-04 0.494E-01
   0.555E+03 -.520E-02 -.115E-03   -.555E+03 0.561E-02 0.209E-03   0.494E-01 -.315E-04 0.574E-05
   -.555E+03 0.337E-02 -.129E-02   0.555E+03 -.375E-02 0.132E-02   -.494E-01 0.697E-04 0.116E-04
   0.555E+03 0.222E-02 0.178E-02   -.555E+03 -.220E-02 -.214E-02   0.511E-01 -.393E-03 0.844E-03
   -.555E+03 0.234E-02 -.207E-02   0.555E+03 -.244E-02 0.213E-02   -.502E-01 -.147E-04 -.197E-04
   -.857E-02 0.549E-02 -.555E+03   0.944E-02 -.590E-02 0.555E+03   -.346E-03 0.335E-03 -.512E-01
   0.298E-03 0.730E-03 0.555E+03   -.192E-04 -.986E-03 -.555E+03   -.143E-03 0.806E-03 0.497E-01
   0.148E-02 -.555E+03 0.184E-02   -.169E-02 0.555E+03 -.200E-02   -.302E-04 -.502E-01 -.176E-04
   -.125E-02 0.555E+03 0.117E-02   0.139E-02 -.555E+03 -.123E-02   -.392E-04 0.502E-01 -.934E-04
   -.455E+02 0.361E+02 -.456E+02   0.478E+02 -.408E+02 0.478E+02   -.228E+01 0.468E+01 -.228E+01
   0.455E+02 -.361E+02 0.456E+02   -.478E+02 0.408E+02 -.478E+02   0.228E+01 -.468E+01 0.228E+01
   0.455E+02 -.361E+02 -.456E+02   -.478E+02 0.408E+02 0.478E+02   0.228E+01 -.468E+01 -.228E+01
   -.455E+02 0.361E+02 0.456E+02   0.478E+02 -.408E+02 -.478E+02   -.228E+01 0.468E+01 0.228E+01
   0.455E+02 0.361E+02 0.456E+02   -.478E+02 -.408E+02 -.478E+02   0.228E+01 0.468E+01 0.228E+01
   -.455E+02 -.361E+02 -.456E+02   0.478E+02 0.408E+02 0.478E+02   -.228E+01 -.468E+01 -.228E+01
   0.455E+02 0.361E+02 -.456E+02   -.478E+02 -.408E+02 0.478E+02   0.228E+01 0.468E+01 -.228E+01
   -.455E+02 -.361E+02 0.456E+02   0.478E+02 0.408E+02 -.478E+02   -.228E+01 -.468E+01 0.228E+01
   0.361E+02 -.456E+02 -.455E+02   -.408E+02 0.478E+02 0.478E+02   0.468E+01 -.228E+01 -.228E+01
   -.361E+02 0.456E+02 0.455E+02   0.408E+02 -.478E+02 -.478E+02   -.468E+01 0.228E+01 0.228E+01
   -.456E+02 -.455E+02 0.361E+02   0.478E+02 0.478E+02 -.408E+02   -.228E+01 -.228E+01 0.468E+01
   0.456E+02 0.455E+02 -.361E+02   -.478E+02 -.478E+02 0.408E+02   0.228E+01 0.228E+01 -.468E+01
   -.361E+02 0.456E+02 -.455E+02   0.408E+02 -.478E+02 0.478E+02   -.468E+01 0.228E+01 -.228E+01
   0.361E+02 -.456E+02 0.455E+02   -.408E+02 0.478E+02 -.478E+02   0.468E+01 -.228E+01 0.228E+01
   0.456E+02 -.455E+02 0.361E+02   -.478E+02 0.478E+02 -.408E+02   0.228E+01 -.228E+01 0.468E+01
   -.456E+02 0.455E+02 -.361E+02   0.478E+02 -.478E+02 0.408E+02   -.228E+01 0.228E+01 -.468E+01
   -.361E+02 -.456E+02 0.455E+02   0.408E+02 0.478E+02 -.478E+02   -.468E+01 -.228E+01 0.228E+01
   0.361E+02 0.456E+02 -.455E+02   -.408E+02 -.478E+02 0.478E+02   0.468E+01 0.228E+01 -.228E+01
   0.456E+02 0.455E+02 0.361E+02   -.478E+02 -.478E+02 -.408E+02   0.228E+01 0.228E+01 0.468E+01
   -.456E+02 -.455E+02 -.361E+02   0.478E+02 0.478E+02 0.408E+02   -.228E+01 -.228E+01 -.468E+01
   -.361E+02 -.456E+02 -.455E+02   0.408E+02 0.478E+02 0.478E+02   -.468E+01 -.228E+01 -.228E+01
   0.361E+02 0.456E+02 0.455E+02   -.408E+02 -.478E+02 -.478E+02   0.468E+01 0.228E+01 0.228E+01
   0.456E+02 -.455E+02 -.361E+02   -.478E+02 0.478E+02 0.408E+02   0.228E+01 -.228E+01 -.468E+01
   -.456E+02 0.455E+02 0.361E+02   0.478E+02 -.478E+02 -.408E+02   -.228E+01 0.228E+01 0.468E+01
   0.188E+02 0.137E+02 -.104E+03   -.222E+02 -.146E+02 0.108E+03   0.343E+01 0.938E+00 -.474E+01
   -.188E+02 -.137E+02 0.104E+03   0.222E+02 0.146E+02 -.108E+03   -.343E+01 -.939E+00 0.474E+01
   -.188E+02 -.137E+02 -.104E+03   0.222E+02 0.146E+02 0.108E+03   -.343E+01 -.938E+00 -.474E+01
   0.188E+02 0.137E+02 0.104E+03   -.222E+02 -.146E+02 -.108E+03   0.343E+01 0.939E+00 0.474E+01
   -.188E+02 0.137E+02 -.104E+03   0.222E+02 -.146E+02 0.108E+03   -.343E+01 0.938E+00 -.474E+01
   0.188E+02 -.137E+02 0.104E+03   -.222E+02 0.146E+02 -.108E+03   0.343E+01 -.938E+00 0.474E+01
   0.188E+02 -.137E+02 -.104E+03   -.222E+02 0.146E+02 0.108E+03   0.343E+01 -.939E+00 -.474E+01
   -.188E+02 0.137E+02 0.104E+03   0.222E+02 -.146E+02 -.108E+03   -.343E+01 0.939E+00 0.474E+01
   -.104E+03 0.188E+02 0.137E+02   0.108E+03 -.222E+02 -.146E+02   -.474E+01 0.343E+01 0.939E+00
   0.104E+03 -.188E+02 -.137E+02   -.108E+03 0.222E+02 0.146E+02   0.474E+01 -.343E+01 -.938E+00
   0.137E+02 -.104E+03 0.188E+02   -.146E+02 0.108E+03 -.222E+02   0.938E+00 -.474E+01 0.343E+01
   -.137E+02 0.104E+03 -.188E+02   0.146E+02 -.108E+03 0.222E+02   -.938E+00 0.474E+01 -.343E+01
   -.104E+03 0.188E+02 -.137E+02   0.108E+03 -.222E+02 0.146E+02   -.474E+01 0.343E+01 -.938E+00
   0.104E+03 -.188E+02 0.137E+02   -.108E+03 0.222E+02 -.146E+02   0.474E+01 -.343E+01 0.938E+00
   -.137E+02 -.104E+03 -.188E+02   0.146E+02 0.108E+03 0.222E+02   -.938E+00 -.474E+01 -.343E+01
   0.137E+02 0.104E+03 0.188E+02   -.146E+02 -.108E+03 -.222E+02   0.939E+00 0.474E+01 0.343E+01
   0.104E+03 0.188E+02 0.137E+02   -.108E+03 -.222E+02 -.146E+02   0.474E+01 0.343E+01 0.939E+00
   -.104E+03 -.188E+02 -.137E+02   0.108E+03 0.222E+02 0.146E+02   -.474E+01 -.343E+01 -.939E+00
   -.137E+02 0.104E+03 0.188E+02   0.146E+02 -.108E+03 -.222E+02   -.938E+00 0.474E+01 0.343E+01
   0.137E+02 -.104E+03 -.188E+02   -.146E+02 0.108E+03 0.222E+02   0.939E+00 -.474E+01 -.343E+01
   0.104E+03 0.188E+02 -.137E+02   -.108E+03 -.222E+02 0.146E+02   0.474E+01 0.343E+01 -.938E+00
   -.104E+03 -.188E+02 0.137E+02   0.108E+03 0.222E+02 -.146E+02   -.474E+01 -.343E+01 0.938E+00
   -.137E+02 -.104E+03 0.188E+02   0.146E+02 0.108E+03 -.222E+02   -.938E+00 -.474E+01 0.343E+01
   0.137E+02 0.104E+03 -.188E+02   -.146E+02 -.108E+03 0.222E+02   0.938E+00 0.474E+01 -.343E+01
   0.136E+02 0.187E+02 -.104E+03   -.145E+02 -.221E+02 0.109E+03   0.935E+00 0.343E+01 -.474E+01
   -.136E+02 -.187E+02 0.104E+03   0.145E+02 0.221E+02 -.109E+03   -.935E+00 -.343E+01 0.474E+01
   -.136E+02 -.187E+02 -.104E+03   0.145E+02 0.221E+02 0.109E+03   -.935E+00 -.343E+01 -.474E+01
   0.136E+02 0.187E+02 0.104E+03   -.145E+02 -.221E+02 -.109E+03   0.935E+00 0.343E+01 0.474E+01
   -.136E+02 0.187E+02 0.104E+03   0.145E+02 -.221E+02 -.109E+03   -.935E+00 0.343E+01 0.474E+01
   0.136E+02 -.187E+02 -.104E+03   -.145E+02 0.221E+02 0.109E+03   0.935E+00 -.343E+01 -.474E+01
   -.136E+02 0.187E+02 -.104E+03   0.145E+02 -.221E+02 0.109E+03   -.935E+00 0.343E+01 -.474E+01
   0.136E+02 -.187E+02 0.104E+03   -.145E+02 0.221E+02 -.109E+03   0.935E+00 -.343E+01 0.474E+01
   0.187E+02 -.104E+03 0.136E+02   -.221E+02 0.109E+03 -.145E+02   0.343E+01 -.474E+01 0.935E+00
   -.187E+02 0.104E+03 -.136E+02   0.221E+02 -.109E+03 0.145E+02   -.343E+01 0.474E+01 -.935E+00
   -.104E+03 0.136E+02 0.187E+02   0.109E+03 -.145E+02 -.221E+02   -.474E+01 0.935E+00 0.343E+01
   0.104E+03 -.136E+02 -.187E+02   -.109E+03 0.145E+02 0.221E+02   0.474E+01 -.935E+00 -.343E+01
   0.187E+02 -.104E+03 -.136E+02   -.221E+02 0.109E+03 0.145E+02   0.343E+01 -.474E+01 -.935E+00
   -.187E+02 0.104E+03 0.136E+02   0.221E+02 -.109E+03 -.145E+02   -.343E+01 0.474E+01 0.935E+00
   0.104E+03 0.136E+02 0.187E+02   -.109E+03 -.145E+02 -.221E+02   0.474E+01 0.935E+00 0.343E+01
   -.104E+03 -.136E+02 -.187E+02   0.109E+03 0.145E+02 0.221E+02   -.474E+01 -.935E+00 -.343E+01
   -.187E+02 -.104E+03 -.136E+02   0.221E+02 0.109E+03 0.145E+02   -.343E+01 -.474E+01 -.935E+00
   0.187E+02 0.104E+03 0.136E+02   -.221E+02 -.109E+03 -.145E+02   0.343E+01 0.474E+01 0.935E+00
   0.104E+03 -.136E+02 0.187E+02   -.109E+03 0.145E+02 -.221E+02   0.474E+01 -.935E+00 0.343E+01
   -.104E+03 0.136E+02 -.187E+02   0.109E+03 -.145E+02 0.221E+02   -.474E+01 0.935E+00 -.343E+01
   -.187E+02 -.104E+03 0.136E+02   0.221E+02 0.109E+03 -.145E+02   -.343E+01 -.474E+01 0.935E+00
   0.187E+02 0.104E+03 -.136E+02   -.221E+02 -.109E+03 0.145E+02   0.343E+01 0.474E+01 -.935E+00
   -.104E+03 -.136E+02 0.187E+02   0.109E+03 0.145E+02 -.221E+02   -.474E+01 -.935E+00 0.343E+01
   0.104E+03 0.136E+02 -.187E+02   -.109E+03 -.145E+02 0.221E+02   0.474E+01 0.935E+00 -.343E+01
   -.728E+02 -.649E+02 -.728E+02   0.732E+02 0.642E+02 0.732E+02   -.398E+00 0.702E+00 -.397E+00
   0.728E+02 0.649E+02 0.728E+02   -.732E+02 -.642E+02 -.732E+02   0.398E+00 -.702E+00 0.398E+00
   0.728E+02 0.649E+02 -.728E+02   -.732E+02 -.642E+02 0.732E+02   0.398E+00 -.702E+00 -.397E+00
   -.728E+02 -.649E+02 0.728E+02   0.732E+02 0.642E+02 -.732E+02   -.398E+00 0.702E+00 0.398E+00
   0.728E+02 -.649E+02 -.728E+02   -.732E+02 0.642E+02 0.732E+02   0.398E+00 0.702E+00 -.398E+00
   -.728E+02 0.649E+02 0.728E+02   0.732E+02 -.642E+02 -.732E+02   -.398E+00 -.702E+00 0.397E+00
   0.728E+02 -.649E+02 0.728E+02   -.732E+02 0.642E+02 -.732E+02   0.398E+00 0.702E+00 0.398E+00
   -.728E+02 0.649E+02 -.728E+02   0.732E+02 -.642E+02 0.732E+02   -.398E+00 -.702E+00 -.398E+00
   -.728E+02 -.728E+02 -.649E+02   0.732E+02 0.732E+02 0.642E+02   -.398E+00 -.397E+00 0.702E+00
   0.728E+02 0.728E+02 0.649E+02   -.732E+02 -.732E+02 -.642E+02   0.397E+00 0.398E+00 -.702E+00
   -.649E+02 -.728E+02 -.728E+02   0.642E+02 0.732E+02 0.732E+02   0.702E+00 -.397E+00 -.398E+00
   0.649E+02 0.728E+02 0.728E+02   -.642E+02 -.732E+02 -.732E+02   -.702E+00 0.398E+00 0.398E+00
   0.728E+02 0.728E+02 -.649E+02   -.732E+02 -.732E+02 0.642E+02   0.398E+00 0.398E+00 0.702E+00
   -.728E+02 -.728E+02 0.649E+02   0.732E+02 0.732E+02 -.642E+02   -.397E+00 -.398E+00 -.702E+00
   0.649E+02 -.728E+02 0.728E+02   -.642E+02 0.732E+02 -.732E+02   -.702E+00 -.397E+00 0.398E+00
   -.649E+02 0.728E+02 -.728E+02   0.642E+02 -.732E+02 0.732E+02   0.702E+00 0.398E+00 -.398E+00
   0.728E+02 -.728E+02 -.649E+02   -.732E+02 0.732E+02 0.642E+02   0.397E+00 -.398E+00 0.702E+00
   -.728E+02 0.728E+02 0.649E+02   0.732E+02 -.732E+02 -.642E+02   -.398E+00 0.398E+00 -.702E+00
   0.649E+02 0.728E+02 -.728E+02   -.642E+02 -.732E+02 0.732E+02   -.702E+00 0.397E+00 -.398E+00
   -.649E+02 -.728E+02 0.728E+02   0.642E+02 0.732E+02 -.732E+02   0.702E+00 -.397E+00 0.398E+00
   0.728E+02 -.728E+02 0.649E+02   -.732E+02 0.732E+02 -.642E+02   0.398E+00 -.398E+00 -.702E+00
   -.728E+02 0.728E+02 -.649E+02   0.732E+02 -.732E+02 0.642E+02   -.397E+00 0.398E+00 0.702E+00
   0.649E+02 -.728E+02 -.728E+02   -.642E+02 0.732E+02 0.732E+02   -.702E+00 -.398E+00 -.398E+00
   -.649E+02 0.728E+02 0.728E+02   0.642E+02 -.732E+02 -.732E+02   0.702E+00 0.398E+00 0.398E+00
   -.116E+03 0.219E+02 -.116E+03   0.116E+03 -.225E+02 0.116E+03   -.217E+00 0.542E+00 -.217E+00
   0.116E+03 -.219E+02 0.116E+03   -.116E+03 0.225E+02 -.116E+03   0.218E+00 -.543E+00 0.217E+00
   0.116E+03 -.219E+02 -.116E+03   -.116E+03 0.225E+02 0.116E+03   0.217E+00 -.542E+00 -.217E+00
   -.116E+03 0.219E+02 0.116E+03   0.116E+03 -.225E+02 -.116E+03   -.218E+00 0.543E+00 0.217E+00
   0.116E+03 0.219E+02 0.116E+03   -.116E+03 -.225E+02 -.116E+03   0.217E+00 0.543E+00 0.217E+00
   -.116E+03 -.219E+02 -.116E+03   0.116E+03 0.225E+02 0.116E+03   -.218E+00 -.543E+00 -.217E+00
   0.116E+03 0.219E+02 -.116E+03   -.116E+03 -.225E+02 0.116E+03   0.218E+00 0.543E+00 -.217E+00
   -.116E+03 -.219E+02 0.116E+03   0.116E+03 0.225E+02 -.116E+03   -.218E+00 -.543E+00 0.217E+00
   0.219E+02 -.116E+03 -.116E+03   -.225E+02 0.116E+03 0.116E+03   0.543E+00 -.217E+00 -.218E+00
   -.219E+02 0.116E+03 0.116E+03   0.225E+02 -.116E+03 -.116E+03   -.542E+00 0.217E+00 0.218E+00
   -.116E+03 -.116E+03 0.219E+02   0.116E+03 0.116E+03 -.225E+02   -.217E+00 -.218E+00 0.543E+00
   0.116E+03 0.116E+03 -.219E+02   -.116E+03 -.116E+03 0.225E+02   0.217E+00 0.218E+00 -.543E+00
   -.219E+02 0.116E+03 -.116E+03   0.225E+02 -.116E+03 0.116E+03   -.543E+00 0.217E+00 -.218E+00
   0.219E+02 -.116E+03 0.116E+03   -.225E+02 0.116E+03 -.116E+03   0.542E+00 -.217E+00 0.218E+00
   0.116E+03 -.116E+03 0.219E+02   -.116E+03 0.116E+03 -.225E+02   0.217E+00 -.218E+00 0.543E+00
   -.116E+03 0.116E+03 -.219E+02   0.116E+03 -.116E+03 0.225E+02   -.217E+00 0.218E+00 -.543E+00
   -.219E+02 -.116E+03 0.116E+03   0.225E+02 0.116E+03 -.116E+03   -.543E+00 -.217E+00 0.218E+00
   0.219E+02 0.116E+03 -.116E+03   -.225E+02 -.116E+03 0.116E+03   0.542E+00 0.217E+00 -.218E+00
   0.116E+03 0.116E+03 0.219E+02   -.116E+03 -.116E+03 -.225E+02   0.217E+00 0.218E+00 0.543E+00
   -.116E+03 -.116E+03 -.219E+02   0.116E+03 0.116E+03 0.225E+02   -.217E+00 -.218E+00 -.543E+00
   -.219E+02 -.116E+03 -.116E+03   0.225E+02 0.116E+03 0.116E+03   -.542E+00 -.217E+00 -.218E+00
   0.219E+02 0.116E+03 0.116E+03   -.225E+02 -.116E+03 -.116E+03   0.543E+00 0.217E+00 0.218E+00
   0.116E+03 -.116E+03 -.219E+02   -.116E+03 0.116E+03 0.225E+02   0.217E+00 -.218E+00 -.543E+00
   -.116E+03 0.116E+03 0.219E+02   0.116E+03 -.116E+03 -.225E+02   -.218E+00 0.218E+00 0.543E+00
   -.147E+03 0.696E+02 -.147E+03   0.148E+03 -.709E+02 0.148E+03   -.887E+00 0.130E+01 -.888E+00
   0.147E+03 -.696E+02 0.147E+03   -.148E+03 0.709E+02 -.148E+03   0.888E+00 -.130E+01 0.887E+00
   0.147E+03 -.696E+02 -.147E+03   -.148E+03 0.709E+02 0.148E+03   0.888E+00 -.130E+01 -.888E+00
   -.147E+03 0.696E+02 0.147E+03   0.148E+03 -.709E+02 -.148E+03   -.888E+00 0.130E+01 0.887E+00
   0.147E+03 0.696E+02 -.147E+03   -.148E+03 -.709E+02 0.148E+03   0.888E+00 0.130E+01 -.888E+00
   -.147E+03 -.696E+02 0.147E+03   0.148E+03 0.709E+02 -.148E+03   -.888E+00 -.130E+01 0.888E+00
   -.147E+03 -.696E+02 -.147E+03   0.148E+03 0.709E+02 0.148E+03   -.888E+00 -.130E+01 -.887E+00
   0.147E+03 0.696E+02 0.147E+03   -.148E+03 -.709E+02 -.148E+03   0.888E+00 0.130E+01 0.888E+00
   -.147E+03 -.147E+03 0.696E+02   0.148E+03 0.148E+03 -.709E+02   -.887E+00 -.888E+00 0.130E+01
   0.147E+03 0.147E+03 -.696E+02   -.148E+03 -.148E+03 0.709E+02   0.888E+00 0.887E+00 -.130E+01
   0.696E+02 -.147E+03 -.147E+03   -.709E+02 0.148E+03 0.148E+03   0.130E+01 -.888E+00 -.887E+00
   -.696E+02 0.147E+03 0.147E+03   0.709E+02 -.148E+03 -.148E+03   -.130E+01 0.888E+00 0.888E+00
   -.147E+03 -.147E+03 -.696E+02   0.148E+03 0.148E+03 0.709E+02   -.888E+00 -.887E+00 -.130E+01
   0.147E+03 0.147E+03 0.696E+02   -.148E+03 -.148E+03 -.709E+02   0.887E+00 0.888E+00 0.130E+01
   -.696E+02 -.147E+03 0.147E+03   0.709E+02 0.148E+03 -.148E+03   -.130E+01 -.888E+00 0.888E+00
   0.696E+02 0.147E+03 -.147E+03   -.709E+02 -.148E+03 0.148E+03   0.130E+01 0.888E+00 -.888E+00
   0.147E+03 -.147E+03 0.696E+02   -.148E+03 0.148E+03 -.709E+02   0.888E+00 -.887E+00 0.130E+01
   -.147E+03 0.147E+03 -.696E+02   0.148E+03 -.148E+03 0.709E+02   -.887E+00 0.888E+00 -.130E+01
   -.696E+02 0.147E+03 -.147E+03   0.709E+02 -.148E+03 0.148E+03   -.130E+01 0.888E+00 -.887E+00
   0.696E+02 -.147E+03 0.147E+03   -.709E+02 0.148E+03 -.148E+03   0.130E+01 -.888E+00 0.888E+00
   0.147E+03 -.147E+03 -.696E+02   -.148E+03 0.148E+03 0.709E+02   0.887E+00 -.888E+00 -.130E+01
   -.147E+03 0.147E+03 0.696E+02   0.148E+03 -.148E+03 -.709E+02   -.888E+00 0.887E+00 0.130E+01
   -.696E+02 -.147E+03 -.147E+03   0.709E+02 0.148E+03 0.148E+03   -.130E+01 -.887E+00 -.888E+00
   0.696E+02 0.147E+03 0.147E+03   -.709E+02 -.148E+03 -.148E+03   0.130E+01 0.888E+00 0.888E+00
   -.237E+02 0.112E+03 -.322E+03   0.247E+02 -.116E+03 0.326E+03   -.917E+00 0.397E+01 -.383E+01
   0.237E+02 -.112E+03 0.322E+03   -.247E+02 0.116E+03 -.326E+03   0.917E+00 -.397E+01 0.383E+01
   0.237E+02 -.112E+03 -.322E+03   -.247E+02 0.116E+03 0.326E+03   0.917E+00 -.397E+01 -.383E+01
   -.237E+02 0.112E+03 0.322E+03   0.247E+02 -.116E+03 -.326E+03   -.916E+00 0.397E+01 0.383E+01
   0.237E+02 0.112E+03 -.322E+03   -.247E+02 -.116E+03 0.326E+03   0.917E+00 0.397E+01 -.383E+01
   -.237E+02 -.112E+03 0.322E+03   0.247E+02 0.116E+03 -.326E+03   -.917E+00 -.397E+01 0.383E+01
   -.237E+02 -.112E+03 -.322E+03   0.247E+02 0.116E+03 0.326E+03   -.916E+00 -.397E+01 -.383E+01
   0.237E+02 0.112E+03 0.322E+03   -.247E+02 -.116E+03 -.326E+03   0.916E+00 0.397E+01 0.383E+01
   -.322E+03 -.237E+02 0.112E+03   0.326E+03 0.247E+02 -.116E+03   -.383E+01 -.916E+00 0.397E+01
   0.322E+03 0.237E+02 -.112E+03   -.326E+03 -.247E+02 0.116E+03   0.383E+01 0.917E+00 -.397E+01
   0.112E+03 -.322E+03 -.237E+02   -.116E+03 0.326E+03 0.247E+02   0.397E+01 -.383E+01 -.917E+00
   -.112E+03 0.322E+03 0.237E+02   0.116E+03 -.326E+03 -.247E+02   -.397E+01 0.383E+01 0.917E+00
   -.322E+03 -.237E+02 -.112E+03   0.326E+03 0.247E+02 0.116E+03   -.383E+01 -.917E+00 -.397E+01
   0.322E+03 0.237E+02 0.112E+03   -.326E+03 -.247E+02 -.116E+03   0.383E+01 0.916E+00 0.397E+01
   -.112E+03 -.322E+03 0.237E+02   0.116E+03 0.326E+03 -.247E+02   -.397E+01 -.383E+01 0.917E+00
   0.112E+03 0.322E+03 -.237E+02   -.116E+03 -.326E+03 0.247E+02   0.397E+01 0.383E+01 -.917E+00
   0.322E+03 -.237E+02 0.112E+03   -.326E+03 0.247E+02 -.116E+03   0.383E+01 -.917E+00 0.397E+01
   -.322E+03 0.237E+02 -.112E+03   0.326E+03 -.247E+02 0.116E+03   -.383E+01 0.917E+00 -.397E+01
   -.112E+03 0.322E+03 -.237E+02   0.116E+03 -.326E+03 0.247E+02   -.397E+01 0.383E+01 -.917E+00
   0.112E+03 -.322E+03 0.237E+02   -.116E+03 0.326E+03 -.247E+02   0.397E+01 -.383E+01 0.917E+00
   0.322E+03 -.237E+02 -.112E+03   -.326E+03 0.247E+02 0.116E+03   0.383E+01 -.916E+00 -.397E+01
   -.322E+03 0.237E+02 0.112E+03   0.326E+03 -.247E+02 -.116E+03   -.383E+01 0.917E+00 0.397E+01
   -.112E+03 -.322E+03 -.237E+02   0.116E+03 0.326E+03 0.247E+02   -.397E+01 -.383E+01 -.917E+00
   0.112E+03 0.322E+03 0.237E+02   -.116E+03 -.326E+03 -.247E+02   0.397E+01 0.383E+01 0.917E+00
   0.112E+03 -.238E+02 -.322E+03   -.116E+03 0.248E+02 0.326E+03   0.397E+01 -.917E+00 -.383E+01
   -.112E+03 0.238E+02 0.322E+03   0.116E+03 -.248E+02 -.326E+03   -.397E+01 0.917E+00 0.383E+01
   -.112E+03 0.238E+02 -.322E+03   0.116E+03 -.248E+02 0.326E+03   -.397E+01 0.917E+00 -.383E+01
   0.112E+03 -.238E+02 0.322E+03   -.116E+03 0.248E+02 -.326E+03   0.397E+01 -.917E+00 0.383E+01
   -.112E+03 -.238E+02 0.322E+03   0.116E+03 0.248E+02 -.326E+03   -.397E+01 -.917E+00 0.383E+01
   0.112E+03 0.238E+02 -.322E+03   -.116E+03 -.248E+02 0.326E+03   0.397E+01 0.918E+00 -.383E+01
   -.112E+03 -.238E+02 -.322E+03   0.116E+03 0.248E+02 0.326E+03   -.397E+01 -.917E+00 -.383E+01
   0.112E+03 0.238E+02 0.322E+03   -.116E+03 -.248E+02 -.326E+03   0.397E+01 0.917E+00 0.383E+01
   -.238E+02 -.322E+03 0.112E+03   0.248E+02 0.326E+03 -.116E+03   -.918E+00 -.383E+01 0.397E+01
   0.238E+02 0.322E+03 -.112E+03   -.248E+02 -.326E+03 0.116E+03   0.917E+00 0.383E+01 -.397E+01
   -.322E+03 0.112E+03 -.238E+02   0.326E+03 -.116E+03 0.248E+02   -.383E+01 0.397E+01 -.917E+00
   0.322E+03 -.112E+03 0.238E+02   -.326E+03 0.116E+03 -.248E+02   0.383E+01 -.397E+01 0.918E+00
   -.238E+02 -.322E+03 -.112E+03   0.248E+02 0.326E+03 0.116E+03   -.917E+00 -.383E+01 -.397E+01
   0.238E+02 0.322E+03 0.112E+03   -.248E+02 -.326E+03 -.116E+03   0.918E+00 0.383E+01 0.397E+01
   0.322E+03 0.112E+03 -.238E+02   -.326E+03 -.116E+03 0.248E+02   0.383E+01 0.397E+01 -.917E+00
   -.322E+03 -.112E+03 0.238E+02   0.326E+03 0.116E+03 -.248E+02   -.383E+01 -.397E+01 0.917E+00
   0.238E+02 -.322E+03 -.112E+03   -.248E+02 0.326E+03 0.116E+03   0.918E+00 -.383E+01 -.397E+01
   -.238E+02 0.322E+03 0.112E+03   0.248E+02 -.326E+03 -.116E+03   -.917E+00 0.383E+01 0.397E+01
   0.322E+03 -.112E+03 -.238E+02   -.326E+03 0.116E+03 0.248E+02   0.383E+01 -.397E+01 -.917E+00
   -.322E+03 0.112E+03 0.238E+02   0.326E+03 -.116E+03 -.248E+02   -.383E+01 0.397E+01 0.918E+00
   0.238E+02 -.322E+03 0.112E+03   -.248E+02 0.326E+03 -.116E+03   0.917E+00 -.383E+01 0.397E+01
   -.238E+02 0.322E+03 -.112E+03   0.248E+02 -.326E+03 0.116E+03   -.918E+00 0.383E+01 -.397E+01
   -.322E+03 -.112E+03 -.238E+02   0.326E+03 0.116E+03 0.248E+02   -.383E+01 -.397E+01 -.918E+00
   0.322E+03 0.112E+03 0.238E+02   -.326E+03 -.116E+03 -.248E+02   0.383E+01 0.397E+01 0.917E+00
   -.499E+02 0.117E+03 -.272E+03   0.323E+02 -.106E+03 0.275E+03   0.176E+02 -.110E+02 -.310E+01
   0.499E+02 -.117E+03 0.272E+03   -.323E+02 0.106E+03 -.275E+03   -.176E+02 0.110E+02 0.310E+01
   0.499E+02 -.117E+03 -.272E+03   -.323E+02 0.106E+03 0.275E+03   -.176E+02 0.110E+02 -.310E+01
   -.499E+02 0.117E+03 0.272E+03   0.323E+02 -.106E+03 -.275E+03   0.176E+02 -.110E+02 0.310E+01
   0.499E+02 0.117E+03 -.272E+03   -.323E+02 -.106E+03 0.275E+03   -.176E+02 -.110E+02 -.310E+01
   -.499E+02 -.117E+03 0.272E+03   0.323E+02 0.106E+03 -.275E+03   0.176E+02 0.110E+02 0.310E+01
   -.499E+02 -.117E+03 -.272E+03   0.323E+02 0.106E+03 0.275E+03   0.176E+02 0.110E+02 -.310E+01
   0.499E+02 0.117E+03 0.272E+03   -.323E+02 -.106E+03 -.275E+03   -.176E+02 -.110E+02 0.310E+01
   -.272E+03 -.499E+02 0.117E+03   0.275E+03 0.323E+02 -.106E+03   -.310E+01 0.176E+02 -.110E+02
   0.272E+03 0.499E+02 -.117E+03   -.275E+03 -.323E+02 0.106E+03   0.310E+01 -.176E+02 0.110E+02
   0.117E+03 -.272E+03 -.499E+02   -.106E+03 0.275E+03 0.323E+02   -.110E+02 -.310E+01 0.176E+02
   -.117E+03 0.272E+03 0.499E+02   0.106E+03 -.275E+03 -.323E+02   0.110E+02 0.310E+01 -.176E+02
   -.272E+03 -.499E+02 -.117E+03   0.275E+03 0.323E+02 0.106E+03   -.310E+01 0.176E+02 0.110E+02
   0.272E+03 0.499E+02 0.117E+03   -.275E+03 -.323E+02 -.106E+03   0.310E+01 -.176E+02 -.110E+02
   -.117E+03 -.272E+03 0.499E+02   0.106E+03 0.275E+03 -.323E+02   0.110E+02 -.310E+01 -.176E+02
   0.117E+03 0.272E+03 -.499E+02   -.106E+03 -.275E+03 0.323E+02   -.110E+02 0.310E+01 0.176E+02
   0.272E+03 -.499E+02 0.117E+03   -.275E+03 0.323E+02 -.106E+03   0.310E+01 0.176E+02 -.110E+02
   -.272E+03 0.499E+02 -.117E+03   0.275E+03 -.323E+02 0.106E+03   -.310E+01 -.176E+02 0.110E+02
   -.117E+03 0.272E+03 -.499E+02   0.106E+03 -.275E+03 0.323E+02   0.110E+02 0.310E+01 0.176E+02
   0.117E+03 -.272E+03 0.499E+02   -.106E+03 0.275E+03 -.323E+02   -.110E+02 -.310E+01 -.176E+02
   0.272E+03 -.499E+02 -.117E+03   -.275E+03 0.323E+02 0.106E+03   0.310E+01 0.176E+02 0.110E+02
   -.272E+03 0.499E+02 0.117E+03   0.275E+03 -.323E+02 -.106E+03   -.310E+01 -.176E+02 -.110E+02
   -.117E+03 -.272E+03 -.499E+02   0.106E+03 0.275E+03 0.323E+02   0.110E+02 -.310E+01 0.176E+02
   0.117E+03 0.272E+03 0.499E+02   -.106E+03 -.275E+03 -.323E+02   -.110E+02 0.310E+01 -.176E+02
   0.117E+03 -.500E+02 -.272E+03   -.106E+03 0.325E+02 0.275E+03   -.110E+02 0.176E+02 -.310E+01
   -.117E+03 0.500E+02 0.272E+03   0.106E+03 -.325E+02 -.275E+03   0.110E+02 -.176E+02 0.311E+01
   -.117E+03 0.500E+02 -.272E+03   0.106E+03 -.325E+02 0.275E+03   0.110E+02 -.176E+02 -.311E+01
   0.117E+03 -.500E+02 0.272E+03   -.106E+03 0.325E+02 -.275E+03   -.110E+02 0.176E+02 0.311E+01
   -.117E+03 -.500E+02 0.272E+03   0.106E+03 0.325E+02 -.275E+03   0.110E+02 0.176E+02 0.311E+01
   0.117E+03 0.500E+02 -.272E+03   -.106E+03 -.325E+02 0.275E+03   -.110E+02 -.176E+02 -.310E+01
   -.117E+03 -.500E+02 -.272E+03   0.106E+03 0.325E+02 0.275E+03   0.110E+02 0.176E+02 -.311E+01
   0.117E+03 0.500E+02 0.272E+03   -.106E+03 -.325E+02 -.275E+03   -.110E+02 -.176E+02 0.311E+01
   -.500E+02 -.272E+03 0.117E+03   0.325E+02 0.275E+03 -.106E+03   0.176E+02 -.311E+01 -.110E+02
   0.500E+02 0.272E+03 -.117E+03   -.325E+02 -.275E+03 0.106E+03   -.176E+02 0.311E+01 0.110E+02
   -.272E+03 0.117E+03 -.500E+02   0.275E+03 -.106E+03 0.325E+02   -.311E+01 -.110E+02 0.176E+02
   0.272E+03 -.117E+03 0.500E+02   -.275E+03 0.106E+03 -.325E+02   0.311E+01 0.110E+02 -.176E+02
   -.500E+02 -.272E+03 -.117E+03   0.325E+02 0.275E+03 0.106E+03   0.176E+02 -.311E+01 0.110E+02
   0.500E+02 0.272E+03 0.117E+03   -.325E+02 -.275E+03 -.106E+03   -.176E+02 0.311E+01 -.110E+02
   0.272E+03 0.117E+03 -.500E+02   -.275E+03 -.106E+03 0.325E+02   0.311E+01 -.110E+02 0.176E+02
   -.272E+03 -.117E+03 0.500E+02   0.275E+03 0.106E+03 -.325E+02   -.311E+01 0.110E+02 -.176E+02
   0.500E+02 -.272E+03 -.117E+03   -.325E+02 0.275E+03 0.106E+03   -.176E+02 -.311E+01 0.110E+02
   -.500E+02 0.272E+03 0.117E+03   0.325E+02 -.275E+03 -.106E+03   0.176E+02 0.311E+01 -.110E+02
   0.272E+03 -.117E+03 -.500E+02   -.275E+03 0.106E+03 0.325E+02   0.311E+01 0.110E+02 0.176E+02
   -.272E+03 0.117E+03 0.500E+02   0.275E+03 -.106E+03 -.324E+02   -.311E+01 -.110E+02 -.176E+02
   0.500E+02 -.272E+03 0.117E+03   -.325E+02 0.275E+03 -.106E+03   -.176E+02 -.311E+01 -.110E+02
   -.500E+02 0.272E+03 -.117E+03   0.325E+02 -.275E+03 0.106E+03   0.176E+02 0.311E+01 0.110E+02
   -.272E+03 -.117E+03 -.500E+02   0.275E+03 0.106E+03 0.325E+02   -.311E+01 0.110E+02 0.176E+02
   0.272E+03 0.117E+03 0.500E+02   -.275E+03 -.106E+03 -.324E+02   0.311E+01 -.110E+02 -.176E+02
 -----------------------------------------------------------------------------------------------
   -.260E-02 0.754E-03 0.831E-03   -.455E-12 0.824E-12 0.377E-12   0.238E-02 0.230E-02 0.207E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00001      2.30579      0.00000        -0.001010     -0.005370     -0.000806
      0.00001     16.24233      0.00000        -0.000944      0.006534     -0.000627
      9.27407      9.27407      2.30580        -0.000053      0.000052     -0.006005
      9.27407      9.27407     16.24233        -0.000092     -0.000065      0.006152
      6.96826     18.54814      9.27407         0.006287      0.000331      0.000093
     11.57987     18.54814      9.27407        -0.005940     -0.000304      0.000025
      6.96762      9.27407      0.00000         0.006194     -0.000369      0.000499
     11.58052      9.27407      0.00000        -0.005526     -0.000108      0.000026
     18.54812      0.00001      2.30644         0.000441     -0.000057     -0.005906
     18.54813     18.54814     16.24169         0.000118      0.000543      0.004972
      9.27407      2.30645      9.27407        -0.000229     -0.005582     -0.000179
      9.27407     16.24170      9.27407         0.000097      0.005182     -0.000156
     14.31851      2.00456      5.04461        -0.012904     -0.000765     -0.013053
      4.22964     16.54358     13.50354         0.012343      0.001864      0.012491
      4.22963     16.54358      5.04460         0.012777      0.001070     -0.012832
     14.31850      2.00457     13.50353        -0.012458     -0.001607      0.012643
      4.22963      2.00457     13.50353         0.012703     -0.001315      0.012760
     14.31850     16.54358      5.04460        -0.012477      0.001520     -0.012685
      4.22964      2.00456      5.04460         0.012503     -0.001519     -0.012672
     14.31850     16.54358     13.50353        -0.012641      0.001249      0.012830
     11.27864      5.04461      5.04442        -0.001793     -0.012592     -0.012338
      7.26951     13.50354     13.50370         0.001161      0.012805      0.012735
     14.31868      5.04444      2.00456        -0.012709     -0.012666     -0.001355
      4.22947     13.50371     16.54357         0.012603      0.012485      0.001609
      7.26950     13.50354      5.04443         0.001682      0.012626     -0.012427
     11.27863      5.04461     13.50370        -0.001168     -0.012815      0.012723
      4.22946      5.04443      2.00456         0.012780     -0.012583     -0.001366
     14.31868     13.50370     16.54357        -0.012792      0.012626      0.001298
      7.26951      5.04460     13.50371         0.001570     -0.012650      0.012480
     11.27863     13.50354      5.04442        -0.001304      0.012753     -0.012615
      4.22946     13.50371      2.00456         0.012763      0.012568     -0.001400
     14.31867      5.04443     16.54358        -0.012624     -0.012532      0.001547
      7.26951      5.04461      5.04443         0.000921     -0.012992     -0.012739
     11.27863     13.50354     13.50371        -0.001568      0.012667      0.012427
      4.22947      5.04444     16.54358         0.012737     -0.012535      0.001424
     14.31867     13.50371      2.00456        -0.012568      0.012535     -0.001580
     10.28430      6.84064      4.06423         0.002274     -0.000603     -0.000911
      8.26385     11.70751     14.48391        -0.002037      0.000658      0.000522
      8.26385     11.70751      4.06422        -0.002276      0.000593     -0.000879
     10.28430      6.84064     14.48392         0.001726     -0.000779      0.000100
      8.26385      6.84063      4.06422        -0.002297     -0.000655     -0.000857
     10.28429     11.70751     14.48391         0.002438      0.000549      0.001098
     10.28429     11.70751      4.06422         0.002057      0.000670     -0.000564
      8.26385      6.84064     14.48391        -0.002144     -0.000616      0.000729
     13.33829      1.01022      6.84063        -0.000061      0.001721     -0.000767
      5.20984     17.53792     11.70750         0.001469     -0.002762      0.000531
     16.11470      4.06423      1.01022        -0.000538     -0.001329      0.002621
      2.43344     14.48392     17.53792         0.000652      0.000720     -0.002199
     13.33831      1.01022     11.70750        -0.001676      0.002886      0.000460
      5.20985     17.53791      6.84064        -0.000172     -0.001567     -0.000859
      2.43344      4.06423     17.53792         0.000555     -0.001333     -0.002628
     16.11470     14.48392      1.01022        -0.000686      0.000459      0.002042
      5.20984      1.01023      6.84064         0.000693      0.002117     -0.000618
     13.33829     17.53792     11.70751        -0.000523     -0.002047      0.000619
      2.43343     14.48391      1.01023         0.000616      0.001008      0.002414
     16.11470      4.06422     17.53791        -0.000660     -0.000516     -0.002026
      5.20985      1.01022     11.70751         0.000281      0.001837      0.000739
     13.33830     17.53792      6.84063        -0.001279     -0.002603     -0.000520
      2.43343      4.06423      1.01022         0.000634     -0.000911      0.002349
     16.11470     14.48391     17.53792        -0.000597      0.001002     -0.002477
     16.11571      1.01104      4.06544        -0.001165      0.000581      0.000219
      2.43243     17.53710     14.48270         0.001114     -0.000846      0.000089
      2.43243     17.53710      4.06544         0.001147     -0.000711      0.000084
     16.11571      1.01105     14.48269        -0.001120      0.000823      0.000130
      2.43243      1.01104     14.48270         0.001163      0.000685     -0.000113
     16.11571     17.53710      4.06544        -0.001100     -0.001008     -0.000270
      2.43242      1.01104      4.06545         0.001048      0.001086     -0.000461
     16.11571     17.53710     14.48270        -0.001099     -0.000842      0.000133
     10.28511      4.06544      6.84165         0.001252     -0.000708     -0.001054
      8.26303     14.48270     11.70649        -0.000652     -0.000141      0.001199
     13.33951      6.84164      1.01104         0.000114     -0.001175      0.000682
      5.20863     11.70650     17.53710         0.000890      0.000974     -0.001422
     10.28511      4.06543     11.70649         0.000426      0.000479      0.001260
      8.26303     14.48269      6.84165        -0.001396      0.000811     -0.001041
      5.20862      6.84165      1.01104         0.000437     -0.001110      0.001089
     13.33951     11.70649     17.53710        -0.000056      0.001169     -0.000809
      8.26303      4.06545     11.70649        -0.001399     -0.000802      0.001065
     10.28511     14.48271      6.84164         0.000418     -0.000477     -0.001204
      5.20863     11.70650      1.01104        -0.000075      0.001157      0.000680
     13.33951      6.84165     17.53711        -0.000950     -0.001000     -0.001492
      8.26302      4.06544      6.84164        -0.000685      0.000101     -0.001175
     10.28511     14.48270     11.70649         0.001128      0.000468      0.001066
     13.33952     11.70650      1.01104        -0.000723      0.000990      0.001267
      5.20863      6.84164     17.53709        -0.000077     -0.001133     -0.000677
     12.73362      5.19037      3.45943         0.006274      0.001445      0.008727
      5.81453     13.35777     15.08870        -0.006848     -0.001425     -0.008046
      5.81452     13.35777      3.45943        -0.006069     -0.001249      0.008761
     12.73361      5.19038     15.08869         0.007511      0.001269     -0.007296
      5.81453      5.19037      3.45944        -0.007016      0.001706      0.007717
     12.73361     13.35776     15.08871         0.006530     -0.000694     -0.009267
      5.81453      5.19037     15.08869        -0.006851      0.001728     -0.007705
     12.73361     13.35777      3.45944         0.007526     -0.001328      0.007388
     12.73352      3.45953      5.19037         0.006734      0.008066      0.001620
      5.81464     15.08859     13.35776        -0.009298     -0.005886     -0.001031
     14.46444      3.45943      3.45955         0.001753      0.008965      0.005717
      4.08370     15.08870     15.08860        -0.001623     -0.007534     -0.007193
      5.81462     15.08861      5.19036        -0.006724     -0.007669      0.002105
     12.73350      3.45956     13.35776         0.009032      0.005792     -0.001387
      4.08369      3.45943     15.08860        -0.000699      0.009046     -0.006670
     14.46444     15.08870      3.45954         0.001924     -0.007629      0.006834
      5.81463      3.45955      5.19037        -0.008506      0.006070      0.001815
     12.73351     15.08860     13.35777         0.007646     -0.006817     -0.001836
      4.08370     15.08871      3.45955        -0.001558     -0.008881      0.005888
     14.46444      3.45944     15.08859         0.001674      0.008356     -0.006425
      5.81462      3.45954     13.35777        -0.007070      0.007470     -0.001548
     12.73350     15.08859      5.19037         0.009212     -0.005759      0.001352
      4.08370      3.45944      3.45954        -0.001539      0.008142      0.006702
     14.46444     15.08870     15.08860         0.001284     -0.007971     -0.007113
     13.88243      2.90343      4.60843         0.006188     -0.019592      0.007108
      4.66569     15.64474     13.93970        -0.004004      0.016600     -0.006263
      4.66571     15.64472      4.60843        -0.006083      0.018963      0.006719
     13.88245      2.90342     13.93970         0.004112     -0.017530     -0.006926
      4.66571      2.90342     13.93970        -0.006139     -0.018358     -0.005975
     13.88245     15.64473      4.60843         0.004029      0.017425      0.006986
      4.66570      2.90341      4.60843        -0.004851     -0.017526      0.006680
     13.88243     15.64473     13.93971         0.005508      0.018029     -0.006645
     12.17748      4.60844      4.60837        -0.016888      0.005981      0.004706
      6.37065     13.93971     13.93977         0.018499     -0.006942     -0.005271
     13.88251      4.60837      2.90341         0.006653      0.004835     -0.017692
      4.66563     13.93977     15.64472        -0.006152     -0.005107      0.017838
      6.37066     13.93971      4.60837         0.017258     -0.006356      0.004675
     12.17749      4.60844     13.93977        -0.018610      0.006964     -0.005477
      4.66564      4.60837      2.90341        -0.006845      0.005005     -0.017849
     13.88250     13.93977     15.64472         0.006726     -0.005407      0.018218
      6.37066      4.60844     13.93977         0.017445      0.005997     -0.005196
     12.17749     13.93971      4.60836        -0.018523     -0.006944      0.005401
      4.66564     13.93977      2.90341        -0.007168     -0.004548     -0.017869
     13.88251      4.60837     15.64473         0.005943      0.005170      0.017205
      6.37064      4.60843      4.60837         0.018998      0.007291      0.005345
     12.17748     13.93971     13.93976        -0.017427     -0.006973     -0.004124
      4.66564      4.60838     15.64473        -0.007042      0.004089      0.017323
     13.88252     13.93978      2.90341         0.005484     -0.005816     -0.017668
     12.09606      6.34369      2.82183         0.014350     -0.003257      0.013302
      6.45208     12.20445     15.72632        -0.013292      0.003490     -0.014730
      6.45207     12.20446      2.82183        -0.013516      0.002498      0.012911
     12.09608      6.34370     15.72633         0.012347     -0.003807     -0.015646
      6.45207      6.34370      2.82182        -0.013680     -0.004026      0.014485
     12.09607     12.20445     15.72631         0.013494      0.002906     -0.013303
     12.09608     12.20445      2.82181         0.012421      0.003238      0.014845
      6.45207      6.34369     15.72631        -0.013407     -0.002925     -0.013930
     12.09589      2.82200      6.34369         0.014556      0.012673     -0.003033
      6.45224     15.72614     12.20444        -0.013186     -0.014172      0.003455
     15.61777      2.82183      2.82199        -0.003554      0.012933      0.014689
      2.93038     15.72632     15.72614         0.003172     -0.014123     -0.013196
     12.09590      2.82199     12.20444         0.012863      0.014903      0.003458
      6.45225     15.72614      6.34369        -0.014834     -0.012942     -0.003393
      2.93037      2.82182     15.72614         0.003695      0.013808     -0.013811
     15.61776     15.72632      2.82200        -0.002981     -0.014224      0.013220
      6.45223      2.82200      6.34370        -0.013399      0.014089     -0.003477
     12.09589     15.72614     12.20444         0.014474     -0.013313      0.003503
      2.93037     15.72631      2.82199         0.003783     -0.013291      0.014841
     15.61776      2.82183     15.72613        -0.002952      0.013646     -0.013261
      6.45225      2.82201     12.20445        -0.014825      0.012397      0.003249
     12.09590     15.72615      6.34369         0.012857     -0.014676     -0.003198
      2.93038      2.82182      2.82201         0.002884      0.014495      0.012712
     15.61776     15.72631     15.72614        -0.003054     -0.013472     -0.013772
     10.91916      7.00766      3.20431        -0.003762      0.015172      0.008121
      7.62899     11.54048     15.34381         0.003413     -0.015420     -0.006908
      7.62898     11.54048      3.20431         0.003442     -0.014664      0.007871
     10.91915      7.00766     15.34381        -0.002731      0.015608     -0.006170
      7.62898      7.00766      3.20431         0.003975      0.015153      0.008032
     10.91916     11.54048     15.34383        -0.003928     -0.015030     -0.008175
     10.91915     11.54048      3.20432        -0.002786     -0.015145      0.006657
      7.62899      7.00767     15.34382         0.002784      0.014481     -0.007740
     12.47841      1.64508      7.00765         0.005261     -0.002831      0.016368
      6.06977     16.90304     11.54047        -0.009229      0.004594     -0.014696
     16.28173      3.20430      1.64509         0.014921      0.008892     -0.004233
      2.26641     15.34383     16.90306        -0.014961     -0.007658      0.003142
     12.47837      1.64510     11.54047         0.009467     -0.004867     -0.014812
      6.06973     16.90306      7.00765        -0.005201      0.002640      0.016418
      2.26641      3.20430     16.90305        -0.014976      0.008647      0.004116
     16.28173     15.34382      1.64508         0.015039     -0.007121     -0.002793
      6.06975      1.64509      7.00767        -0.007861     -0.003300      0.014734
     12.47839     16.90306     11.54047         0.007293      0.002903     -0.014938
      2.26641     15.34383      1.64510        -0.015492     -0.008396     -0.004536
     16.28173      3.20432     16.90305         0.014923      0.007308      0.002975
      6.06974      1.64508     11.54049        -0.005921     -0.002808     -0.015880
     12.47837     16.90305      7.00766         0.009073      0.004128      0.014767
      2.26640      3.20432      1.64509        -0.014711      0.007599     -0.003168
     16.28173     15.34382     16.90304         0.015275     -0.007951      0.004126
     16.28214      1.64530      3.20502         0.015706     -0.001753      0.005290
      2.26600     16.90283     15.34313        -0.015072      0.002365     -0.006514
      2.26600     16.90283      3.20502        -0.015536      0.002279      0.005810
     16.28214      1.64532     15.34312         0.015141     -0.002664     -0.006449
      2.26600      1.64531     15.34312        -0.015386     -0.002516     -0.006072
     16.28214     16.90282      3.20501         0.015418      0.003046      0.006567
      2.26600      1.64532      3.20501        -0.015294     -0.003110      0.007134
     16.28214     16.90283     15.34313         0.015076      0.002242     -0.006485
     10.91939      3.20499      7.00807        -0.003420      0.007435      0.015104
      7.62876     15.34312     11.54007         0.002516     -0.005715     -0.015679
     12.47909      7.00807      1.64531         0.005865      0.015186     -0.002152
      6.06908     11.54007     16.90281        -0.007895     -0.015117      0.003998
     10.91937      3.20502     11.54007        -0.001582      0.005167     -0.015648
      7.62874     15.34314      7.00807         0.003898     -0.007495      0.015322
      6.06906      7.00807      1.64532        -0.007218      0.015278     -0.003344
     12.47908     11.54007     16.90283         0.006394     -0.015238      0.002419
      7.62874      3.20500     11.54007         0.003923      0.007919     -0.015027
     10.91937     15.34312      7.00807        -0.001424     -0.005398      0.015233
      6.06905     11.54007      1.64531        -0.005851     -0.015082     -0.002279
     12.47906      7.00807     16.90281         0.008238      0.015366      0.004597
      7.62875      3.20502      7.00807         0.002337      0.006040      0.015428
     10.91939     15.34314     11.54006        -0.003239     -0.007526     -0.014830
     12.47907     11.54007      1.64532         0.007802     -0.015013     -0.003651
      6.06905      7.00807     16.90282        -0.005936      0.015347      0.002342
     10.63051      7.97840      2.31585        -0.000074      0.004066     -0.001075
      7.91765     10.56974     16.23229        -0.000289     -0.003741      0.000319
      7.91763     10.56975      2.31585         0.000319     -0.004332     -0.001261
     10.63050      7.97840     16.23230        -0.000609      0.003642     -0.000282
      7.91764      7.97840      2.31585         0.000034      0.004073     -0.000977
     10.63050     10.56974     16.23229         0.000029     -0.004064      0.001035
     10.63050     10.56974      2.31584         0.000157     -0.003514     -0.000299
      7.91763      7.97839     16.23229         0.000571      0.004752      0.000820
     11.58990      1.35642      7.97841         0.000838      0.000406      0.002421
      6.95822     17.19171     10.56974         0.001368     -0.000322     -0.004115
     17.25246      2.31585      1.35642         0.004562     -0.001655      0.000708
      1.29567     16.23229     17.19172        -0.003616      0.001077     -0.000798
     11.58992      1.35643     10.56974        -0.001270      0.000126     -0.004274
      6.95823     17.19172      7.97841        -0.000213     -0.000848      0.002619
      1.29567      2.31585     17.19171        -0.003787     -0.001332     -0.000270
     17.25246     16.23229      1.35642         0.004368      0.001240      0.000625
      6.95822      1.35644      7.97839         0.001038     -0.000220      0.004828
     11.58992     17.19171     10.56974        -0.000827      0.000162     -0.004326
      1.29567     16.23229      1.35643        -0.003997      0.001186      0.000664
     17.25246      2.31585     17.19170         0.004374     -0.000976      0.000227
      6.95823      1.35643     10.56974        -0.000063     -0.000034     -0.003262
     11.58992     17.19171      7.97839        -0.001448      0.000009      0.004734
      1.29567      2.31585      1.35643        -0.003757     -0.000754      0.000550
     17.25247     16.23229     17.19171         0.003941      0.000644     -0.000410
     17.25266      1.35640      2.31641         0.003468      0.000755     -0.000436
      1.29549     17.19173     16.23172        -0.004849      0.000009      0.001501
      1.29549     17.19173      2.31642        -0.004780      0.000315     -0.000821
     17.25265      1.35641     16.23172         0.004038      0.000184      0.000672
      1.29549      1.35641     16.23172        -0.004700     -0.000372      0.000992
     17.25265     17.19174      2.31641         0.004130     -0.000802     -0.000896
      1.29549      1.35642      2.31642        -0.004877     -0.000402     -0.001043
     17.25265     17.19172     16.23173         0.004659      0.000507      0.000615
     10.63048      2.31640      7.97858        -0.000147     -0.000673      0.004120
      7.91766     16.23173     10.56955         0.000247      0.000379     -0.003904
     11.59049      7.97858      1.35641        -0.000904      0.004583     -0.000106
      6.95766     10.56956     17.19172         0.001266     -0.004673      0.000235
     10.63048      2.31641     10.56955        -0.000073     -0.000429     -0.003817
      7.91766     16.23173      7.97858        -0.000214      0.000977      0.004408
      6.95765      7.97858      1.35642         0.001215      0.004956     -0.000650
     11.59049     10.56955     17.19173        -0.001244     -0.004230      0.000046
      7.91766      2.31642     10.56956        -0.000347     -0.001583     -0.004490
     10.63048     16.23173      7.97858        -0.000270      0.000600      0.004532
      6.95765     10.56955      1.35641         0.000796     -0.003690     -0.000172
     11.59047      7.97858     17.19172        -0.000828      0.004680      0.000705
      7.91765      2.31642      7.97859         0.000290     -0.000738      0.004002
     10.63048     16.23173     10.56956         0.000030      0.001114     -0.004980
     11.59049     10.56956      1.35641        -0.001228     -0.004647     -0.000030
      6.95766      7.97858     17.19172         0.000308      0.004443      0.000485
 -----------------------------------------------------------------------------------
    total drift:                               -0.000221      0.003055      0.001037


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1812.86241550 eV

  energy  without entropy=    -1812.86241550  energy(sigma->0) =    -1812.86241550
 


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


    POTLOK:  cpu time    0.3847: real time    0.3856


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


 stress matrix after NEB project (eV)
      0.05083     -0.00007      0.00116
     -0.00007      0.05130      0.00118
      0.00116      0.00118      0.04983
  FORCES: max atom, RMS     0.021741    0.013338
  FORCE total and by dimension    0.211739    0.019592
  Stress total and by dimension    0.087770    0.051303
 writing wavefunctions
     LOOP+:  cpu time   70.5058: real time   70.7426
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.510   0.638   8.395   9.544
  2        0.510   0.638   8.395   9.544
  3        0.510   0.638   8.395   9.544
  4        0.510   0.638   8.395   9.544
  5        0.510   0.638   8.395   9.544
  6        0.510   0.638   8.395   9.544
  7        0.511   0.638   8.395   9.544
  8        0.511   0.638   8.395   9.544
  9        0.511   0.638   8.395   9.544
 10        0.511   0.638   8.395   9.544
 11        0.511   0.638   8.395   9.544
 12        0.511   0.638   8.395   9.544
 13        0.651   0.045   0.000   0.697
 14        0.651   0.045   0.000   0.697
 15        0.651   0.045   0.000   0.697
 16        0.651   0.045   0.000   0.697
 17        0.651   0.045   0.000   0.697
 18        0.651   0.045   0.000   0.697
 19        0.651   0.045   0.000   0.697
 20        0.651   0.045   0.000   0.697
 21        0.651   0.045   0.000   0.697
 22        0.651   0.045   0.000   0.697
 23        0.651   0.045   0.000   0.697
 24        0.651   0.045   0.000   0.697
 25        0.651   0.045   0.000   0.697
 26        0.651   0.045   0.000   0.697
 27        0.651   0.045   0.000   0.697
 28        0.651   0.045   0.000   0.697
 29        0.651   0.045   0.000   0.697
 30        0.651   0.045   0.000   0.697
 31        0.651   0.045   0.000   0.697
 32        0.651   0.045   0.000   0.697
 33        0.651   0.045   0.000   0.697
 34        0.651   0.045   0.000   0.697
 35        0.651   0.045   0.000   0.697
 36        0.651   0.045   0.000   0.697
 37        0.648   0.048   0.000   0.696
 38        0.648   0.048   0.000   0.696
 39        0.648   0.048   0.000   0.696
 40        0.648   0.048   0.000   0.696
 41        0.648   0.048   0.000   0.696
 42        0.648   0.048   0.000   0.696
 43        0.648   0.048   0.000   0.696
 44        0.648   0.048   0.000   0.696
 45        0.648   0.048   0.000   0.696
 46        0.648   0.048   0.000   0.696
 47        0.648   0.048   0.000   0.696
 48        0.648   0.048   0.000   0.696
 49        0.648   0.048   0.000   0.696
 50        0.648   0.048   0.000   0.697
 51        0.648   0.048   0.000   0.696
 52        0.648   0.048   0.000   0.696
 53        0.648   0.048   0.000   0.696
 54        0.648   0.048   0.000   0.696
 55        0.648   0.048   0.000   0.696
 56        0.648   0.048   0.000   0.696
 57        0.648   0.048   0.000   0.696
 58        0.648   0.048   0.000   0.696
 59        0.648   0.048   0.000   0.696
 60        0.648   0.048   0.000   0.696
 61        0.648   0.048   0.000   0.697
 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        0.648   0.048   0.000   0.696
 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   0.697
 74        0.648   0.048   0.000   0.696
 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        0.648   0.048   0.000   0.697
 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        0.648   0.048   0.000   0.696
 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   1.769   0.000   2.629
 94        0.860   1.769   0.000   2.629
 95        0.860   1.769   0.000   2.629
 96        0.860   1.769   0.000   2.629
 97        0.860   1.769   0.000   2.629
 98        0.860   1.769   0.000   2.629
 99        0.860   1.769   0.000   2.629
100        0.860   1.769   0.000   2.629
101        0.860   1.769   0.000   2.629
102        0.860   1.769   0.000   2.629
103        0.860   1.769   0.000   2.629
104        0.860   1.769   0.000   2.629
105        0.860   1.769   0.000   2.629
106        0.860   1.769   0.000   2.629
107        0.860   1.769   0.000   2.629
108        0.860   1.769   0.000   2.629
109        0.864   1.779   0.000   2.644
110        0.864   1.779   0.000   2.644
111        0.864   1.779   0.000   2.644
112        0.864   1.779   0.000   2.644
113        0.864   1.779   0.000   2.644
114        0.864   1.779   0.000   2.644
115        0.864   1.779   0.000   2.644
116        0.864   1.779   0.000   2.644
117        0.864   1.779   0.000   2.644
118        0.864   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        0.864   1.779   0.000   2.644
122        0.864   1.779   0.000   2.644
123        0.864   1.779   0.000   2.644
124        0.864   1.779   0.000   2.644
125        0.864   1.779   0.000   2.644
126        0.864   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   1.779   0.000   2.644
130        0.864   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   1.797   0.000   2.656
135        0.859   1.797   0.000   2.656
136        0.859   1.797   0.000   2.656
137        0.859   1.797   0.000   2.656
138        0.859   1.797   0.000   2.656
139        0.859   1.797   0.000   2.656
140        0.859   1.797   0.000   2.656
141        0.859   1.797   0.000   2.656
142        0.859   1.797   0.000   2.656
143        0.859   1.797   0.000   2.656
144        0.859   1.797   0.000   2.656
145        0.859   1.797   0.000   2.656
146        0.859   1.797   0.000   2.656
147        0.859   1.797   0.000   2.656
148        0.859   1.797   0.000   2.656
149        0.859   1.797   0.000   2.656
150        0.859   1.797   0.000   2.656
151        0.859   1.797   0.000   2.656
152        0.859   1.797   0.000   2.656
153        0.859   1.797   0.000   2.656
154        0.859   1.797   0.000   2.656
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   2.643
158        0.865   1.778   0.000   2.643
159        0.865   1.778   0.000   2.643
160        0.865   1.778   0.000   2.643
161        0.865   1.778   0.000   2.643
162        0.865   1.778   0.000   2.643
163        0.865   1.778   0.000   2.643
164        0.865   1.778   0.000   2.643
165        0.865   1.778   0.000   2.643
166        0.865   1.778   0.000   2.643
167        0.865   1.778   0.000   2.643
168        0.865   1.778   0.000   2.643
169        0.865   1.778   0.000   2.643
170        0.865   1.778   0.000   2.643
171        0.865   1.778   0.000   2.643
172        0.865   1.778   0.000   2.643
173        0.865   1.778   0.000   2.643
174        0.865   1.778   0.000   2.643
175        0.865   1.778   0.000   2.643
176        0.865   1.778   0.000   2.643
177        0.865   1.778   0.000   2.643
178        0.865   1.778   0.000   2.643
179        0.865   1.778   0.000   2.643
180        0.865   1.778   0.000   2.643
181        0.865   1.778   0.000   2.643
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   2.643
185        0.865   1.778   0.000   2.643
186        0.865   1.778   0.000   2.643
187        0.865   1.778   0.000   2.643
188        0.865   1.778   0.000   2.643
189        0.865   1.778   0.000   2.643
190        0.865   1.778   0.000   2.643
191        0.865   1.778   0.000   2.643
192        0.865   1.778   0.000   2.643
193        0.865   1.778   0.000   2.643
194        0.865   1.778   0.000   2.643
195        0.865   1.778   0.000   2.643
196        0.865   1.778   0.000   2.643
197        0.865   1.778   0.000   2.643
198        0.865   1.778   0.000   2.643
199        0.865   1.778   0.000   2.643
200        0.865   1.778   0.000   2.643
201        0.865   1.778   0.000   2.643
202        0.865   1.778   0.000   2.643
203        0.865   1.778   0.000   2.643
204        0.865   1.778   0.000   2.643
205        1.233   2.633   0.000   3.866
206        1.233   2.633   0.000   3.866
207        1.233   2.633   0.000   3.866
208        1.233   2.633   0.000   3.866
209        1.233   2.633   0.000   3.866
210        1.233   2.633   0.000   3.866
211        1.233   2.633   0.000   3.866
212        1.233   2.633   0.000   3.866
213        1.233   2.633   0.000   3.866
214        1.233   2.633   0.000   3.866
215        1.233   2.633   0.000   3.866
216        1.233   2.633   0.000   3.866
217        1.233   2.633   0.000   3.866
218        1.233   2.633   0.000   3.866
219        1.233   2.633   0.000   3.866
220        1.233   2.633   0.000   3.866
221        1.233   2.633   0.000   3.866
222        1.233   2.633   0.000   3.866
223        1.233   2.633   0.000   3.866
224        1.233   2.633   0.000   3.866
225        1.233   2.633   0.000   3.866
226        1.233   2.633   0.000   3.866
227        1.233   2.633   0.000   3.866
228        1.233   2.633   0.000   3.866
229        1.233   2.633   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   2.633   0.000   3.866
233        1.233   2.633   0.000   3.866
234        1.233   2.633   0.000   3.866
235        1.233   2.633   0.000   3.866
236        1.233   2.633   0.000   3.866
237        1.233   2.633   0.000   3.866
238        1.233   2.633   0.000   3.866
239        1.233   2.633   0.000   3.866
240        1.233   2.633   0.000   3.866
241        1.233   2.633   0.000   3.866
242        1.233   2.633   0.000   3.866
243        1.233   2.633   0.000   3.866
244        1.233   2.633   0.000   3.866
245        1.233   2.633   0.000   3.866
246        1.233   2.633   0.000   3.866
247        1.233   2.633   0.000   3.866
248        1.233   2.633   0.000   3.866
249        1.233   2.633   0.000   3.866
250        1.233   2.633   0.000   3.866
251        1.233   2.633   0.000   3.866
252        1.233   2.633   0.000   3.866
------------------------------------------------
tot      215.583 351.065 100.742 667.390
 

 total amount of memory used by VASP on root node   136164. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      39628. kBytes
   fftplans  :      13648. kBytes
   grid      :      28035. kBytes
   one-center:        202. kBytes
   wavefun   :      24651. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      162.364
                            User time (sec):      159.342
                          System time (sec):        3.021
                         Elapsed time (sec):      164.877
  
                   Maximum memory used (kb):      466460.
                   Average memory used (kb):           0.
  
                          Minor page faults:       110048
                          Major page faults:            8
                 Voluntary context switches:         6986
