 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.08.01  00:48:49
 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 Cu 22Jun2005                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Cu 22Jun2005                  
   VRHFIN =Cu: d10 p1                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1390.9808 eV,  102.2342 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cu 22Jun2005                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   63.546; ZVAL   =   11.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)           
   ENMAX  =  295.446; ENMIN  =  221.585 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  586.980                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.344    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.302    radius for radial grids                                 
   RDEPT  =    1.771    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -8850.2468   2.0000                                         
     2  0  0.50     -1062.3498   2.0000                                         
     2  1  1.50      -916.8226   6.0000                                         
     3  0  0.50      -114.6929   2.0000                                         
     3  1  1.50       -72.1325   6.0000                                         
     3  2  2.50        -5.0394  10.0000                                         
     4  0  0.50        -4.6097   1.0000                                         
     4  1  0.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -5.0393973     23  2.200                                             
     2     10.8846608     23  2.200                                             
     0     -4.6097109     23  2.200                                             
     0      8.2520465     23  2.200                                             
     1     -2.7211652     23  2.200                                             
     1     21.7055443     23  2.200                                             
     3      2.7211652     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'large supercell' and for larger cells       |
|      it might be more efficient to use real space projection opertators     |
|      So try LREAL= Auto  in the INCAR   file.                               |
|      Mind: At the moment your POTCAR file does not contain real space       |
|       projectors, and has to be modified,  BUT if you                       |
|      want to do an extremely  accurate calculation you might also keep the  |
|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

  PAW_PBE Cu 22Jun2005                  :
 energy of atom  1       EATOM=-1390.9808
 kinetic energy error for atom=    0.0037 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  3       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  4       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Cu  H  C  O                             
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

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


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


 ion  position               nearest neighbor table
   1  0.434  0.566  1.000- 109 1.96 121 1.96 134 1.97 146 1.97   2 2.45
   2  0.565  0.435  0.000- 133 1.96 145 1.96 110 1.97 122 1.97   1 2.45
   3  0.000  0.000  0.565- 136 1.96 147 1.96 124 1.96 111 1.96   4 2.46
   4  1.000  1.000  0.435- 112 1.96 123 1.96 148 1.96 135 1.96   3 2.46
   5  0.000  0.565  0.000- 138 1.96 131 1.96 156 1.96 113 1.96   6 2.46
   6  1.000  0.435  1.000- 114 1.96 155 1.96 132 1.96 137 1.96   5 2.46
   7  0.565  0.000  0.435- 115 1.97 130 1.97 153 1.97 140 1.97   8 2.45
   8  0.434  1.000  0.565- 154 1.97 139 1.97 129 1.97 116 1.97   7 2.45
   9  1.000  0.566  0.434- 142 1.96 151 1.96 128 1.97 117 1.97  10 2.45
  10  1.000  0.434  0.566- 118 1.96 127 1.96 141 1.97 152 1.97   9 2.45
  11  0.434  1.000  1.000- 150 1.96 144 1.96 119 1.96 125 1.96  12 2.46
  12  0.565  0.000  0.000- 126 1.96 120 1.96 143 1.96 149 1.96  11 2.46
  13  0.734  0.504  0.028-  85 1.09
  14  0.505  0.734  0.734-  86 1.09
  15  0.734  0.029  0.504-  87 1.09
  16  0.027  0.734  0.735-  88 1.09
  17  0.028  0.504  0.734-  89 1.09
  18  0.734  0.735  0.028-  90 1.09
  19  0.504  0.029  0.734-  91 1.09
  20  0.734  0.734  0.504-  92 1.09
  21  0.734  0.504  0.734-  93 1.09
  22  0.028  0.734  0.504-  94 1.09
  23  0.734  0.028  0.734-  95 1.09
  24  0.504  0.734  0.028-  96 1.09
  25  0.496  0.266  0.972-  97 1.09
  26  0.266  0.496  0.266-  98 1.09
  27  0.972  0.266  0.496-  99 1.09
  28  0.266  0.972  0.266- 100 1.09
  29  0.496  0.971  0.266- 101 1.09
  30  0.265  0.265  0.972- 102 1.09
  31  0.971  0.496  0.266- 103 1.09
  32  0.265  0.266  0.496- 104 1.09
  33  0.495  0.266  0.266- 105 1.09
  34  0.266  0.971  0.496- 106 1.09
  35  0.973  0.266  0.266- 107 1.09
  36  0.266  0.496  0.972- 108 1.09
  37  0.614  0.614  0.030-  96 1.40  85 1.40  38 1.50
  38  0.569  0.570  0.024- 109 1.28 145 1.28  37 1.50
  39  0.614  0.614  0.744-  93 1.40  86 1.40  40 1.50
  40  0.570  0.570  0.837- 146 1.28 110 1.28  39 1.50
  41  0.743  0.030  0.614-  95 1.40  87 1.40  42 1.50
  42  0.837  0.024  0.570- 111 1.28 148 1.28  41 1.50
  43  0.029  0.743  0.614-  94 1.40  88 1.40  44 1.50
  44  0.024  0.837  0.570- 147 1.28 112 1.28  43 1.50
  45  0.029  0.614  0.743-  89 1.40  88 1.40  46 1.50
  46  0.024  0.570  0.837- 113 1.28 155 1.28  45 1.50
  47  0.743  0.614  0.029-  85 1.40  90 1.40  48 1.50
  48  0.837  0.570  0.024- 156 1.28 114 1.28  47 1.50
  49  0.614  0.030  0.614-  91 1.40  87 1.40  50 1.50
  50  0.569  0.025  0.569- 115 1.28 154 1.28  49 1.50
  51  0.614  0.744  0.614-  92 1.40  86 1.40  52 1.50
  52  0.570  0.837  0.570- 116 1.28 153 1.28  51 1.50
  53  0.744  0.614  0.614-  93 1.40  92 1.40  54 1.50
  54  0.837  0.570  0.570- 117 1.28 152 1.28  53 1.50
  55  0.030  0.614  0.614-  89 1.40  94 1.40  56 1.50
  56  0.024  0.569  0.569- 151 1.28 118 1.28  55 1.50
  57  0.614  0.030  0.743-  91 1.40  95 1.40  58 1.50
  58  0.570  0.024  0.837- 149 1.28 119 1.28  57 1.50
  59  0.614  0.743  0.029-  96 1.40  90 1.40  60 1.50
  60  0.570  0.837  0.024- 120 1.28 150 1.28  59 1.50
  61  0.386  0.386  0.970-  97 1.40 108 1.40  62 1.50
  62  0.431  0.431  0.976- 121 1.28 133 1.28  61 1.50
  63  0.386  0.386  0.257-  98 1.40 105 1.40  64 1.50
  64  0.430  0.430  0.163- 134 1.28 122 1.28  63 1.50
  65  0.971  0.257  0.386-  99 1.40 107 1.40  66 1.50
  66  0.976  0.163  0.430- 123 1.28 136 1.28  65 1.50
  67  0.257  0.970  0.386- 100 1.40 106 1.40  68 1.50
  68  0.163  0.976  0.430- 135 1.28 124 1.28  67 1.50
  69  0.386  0.970  0.257- 100 1.40 101 1.40  70 1.50
  70  0.430  0.976  0.163- 125 1.28 143 1.28  69 1.50
  71  0.386  0.257  0.971- 102 1.40  97 1.40  72 1.50
  72  0.430  0.163  0.976- 144 1.28 126 1.28  71 1.50
  73  0.970  0.386  0.386- 103 1.40  99 1.40  74 1.50
  74  0.975  0.431  0.431- 127 1.28 142 1.28  73 1.50
  75  0.256  0.386  0.386-  98 1.40 104 1.40  76 1.50
  76  0.163  0.430  0.430- 141 1.28 128 1.28  75 1.50
  77  0.386  0.257  0.386- 104 1.40 105 1.40  78 1.50
  78  0.430  0.163  0.430- 129 1.28 140 1.28  77 1.50
  79  0.386  0.970  0.386- 101 1.40 106 1.40  80 1.50
  80  0.431  0.975  0.431- 130 1.28 139 1.28  79 1.50
  81  0.971  0.386  0.257- 103 1.40 107 1.40  82 1.50
  82  0.976  0.430  0.163- 137 1.28 131 1.28  81 1.50
  83  0.257  0.386  0.971- 102 1.40 108 1.40  84 1.50
  84  0.163  0.430  0.976- 132 1.28 138 1.28  83 1.50
  85  0.700  0.571  0.030-  13 1.09  47 1.40  37 1.40
  86  0.571  0.700  0.700-  14 1.09  51 1.40  39 1.40
  87  0.700  0.030  0.571-  15 1.09  41 1.40  49 1.40
  88  0.029  0.700  0.700-  16 1.09  43 1.40  45 1.40
  89  0.030  0.571  0.700-  17 1.09  45 1.40  55 1.40
  90  0.700  0.700  0.029-  18 1.09  47 1.40  59 1.40
  91  0.570  0.030  0.700-  19 1.09  49 1.40  57 1.40
  92  0.700  0.700  0.571-  20 1.09  51 1.40  53 1.40
  93  0.700  0.571  0.700-  21 1.09  39 1.40  53 1.40
  94  0.030  0.700  0.571-  22 1.09  43 1.40  55 1.40
  95  0.700  0.030  0.700-  23 1.09  41 1.40  57 1.40
  96  0.571  0.700  0.030-  24 1.09  37 1.40  59 1.40
  97  0.429  0.300  0.971-  25 1.09  61 1.40  71 1.40
  98  0.299  0.429  0.300-  26 1.09  63 1.40  75 1.40
  99  0.970  0.300  0.429-  27 1.09  65 1.40  73 1.40
 100  0.300  0.970  0.300-  28 1.09  67 1.40  69 1.40
 101  0.429  0.970  0.300-  29 1.09  79 1.40  69 1.40
 102  0.300  0.300  0.971-  30 1.09  83 1.40  71 1.40
 103  0.970  0.429  0.300-  31 1.09  81 1.40  73 1.40
 104  0.299  0.300  0.429-  32 1.09  77 1.40  75 1.40
 105  0.429  0.300  0.300-  33 1.09  77 1.40  63 1.40
 106  0.300  0.970  0.429-  34 1.09  79 1.40  67 1.40
 107  0.971  0.300  0.300-  35 1.09  81 1.40  65 1.40
 108  0.300  0.429  0.970-  36 1.09  61 1.40  83 1.40
 109  0.492  0.614  0.021-  38 1.28   1 1.96
 110  0.614  0.492  0.874-  40 1.28   2 1.97
 111  0.874  0.021  0.614-  42 1.28   3 1.96
 112  0.020  0.874  0.492-  44 1.28   4 1.96
 113  0.021  0.614  0.874-  46 1.28   5 1.96
 114  0.873  0.492  0.021-  48 1.28   6 1.96
 115  0.613  0.021  0.492-  50 1.28   7 1.97
 116  0.492  0.874  0.614-  52 1.28   8 1.97
 117  0.874  0.614  0.492-  54 1.28   9 1.97
 118  0.021  0.492  0.614-  56 1.28  10 1.96
 119  0.492  0.021  0.874-  58 1.28  11 1.96
 120  0.614  0.874  0.021-  60 1.28  12 1.96
 121  0.386  0.508  0.979-  62 1.28   1 1.96
 122  0.508  0.386  0.126-  64 1.28   2 1.97
 123  0.979  0.126  0.386-  66 1.28   4 1.96
 124  0.127  0.979  0.508-  68 1.28   3 1.96
 125  0.386  0.979  0.126-  70 1.28  11 1.96
 126  0.508  0.126  0.980-  72 1.28  12 1.96
 127  0.979  0.386  0.508-  74 1.28  10 1.96
 128  0.126  0.508  0.386-  76 1.28   9 1.97
 129  0.386  0.126  0.508-  78 1.28   8 1.97
 130  0.508  0.979  0.386-  80 1.28   7 1.97
 131  0.980  0.508  0.126-  82 1.28   5 1.96
 132  0.126  0.386  0.979-  84 1.28   6 1.96
 133  0.508  0.386  0.979-  62 1.28   2 1.96
 134  0.386  0.508  0.126-  64 1.28   1 1.97
 135  0.126  0.979  0.386-  68 1.28   4 1.96
 136  0.980  0.126  0.508-  66 1.28   3 1.96
 137  0.979  0.386  0.126-  82 1.28   6 1.96
 138  0.126  0.508  0.980-  84 1.28   5 1.96
 139  0.386  0.979  0.508-  80 1.28   8 1.97
 140  0.508  0.126  0.386-  78 1.28   7 1.97
 141  0.126  0.386  0.508-  76 1.28  10 1.97
 142  0.979  0.508  0.386-  74 1.28   9 1.96
 143  0.508  0.979  0.127-  70 1.28  12 1.96
 144  0.386  0.126  0.979-  72 1.28  11 1.96
 145  0.614  0.492  0.021-  38 1.28   2 1.96
 146  0.492  0.614  0.874-  40 1.28   1 1.97
 147  0.021  0.874  0.614-  44 1.28   3 1.96
 148  0.873  0.021  0.492-  42 1.28   4 1.96
 149  0.614  0.021  0.874-  58 1.28  12 1.96
 150  0.492  0.874  0.020-  60 1.28  11 1.96
 151  0.021  0.614  0.492-  56 1.28   9 1.96
 152  0.874  0.492  0.614-  54 1.28  10 1.97
 153  0.614  0.874  0.492-  52 1.28   7 1.97
 154  0.492  0.021  0.614-  50 1.28   8 1.97
 155  0.020  0.492  0.874-  46 1.28   6 1.96
 156  0.874  0.614  0.021-  48 1.28   5 1.96
 

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=    450
   number of dos      NEDOS =    301   number of ions     NIONS =    156
   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=  17332
   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  24  72  48
 NGX,Y,Z   is equivalent  to a cutoff of  12.45, 12.44, 12.44 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  24.89, 24.88, 24.89 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   139 NGY =  139 NGZ =  139
 SYSTEM =  unknown system                          
 POSCAR =  Cu  H  C  O                             

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

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  34.77 34.78 34.78*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=  -0.799E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  63.55  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =  11.00  1.00  4.00  6.00
  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 =     732.0000    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 =  0.56E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      29.73       200.66
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.884670  1.671785 10.648488  0.782642
  Thomas-Fermi vector in A             =   2.005602
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =    0.100 relaxation time in fs

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field



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


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           84
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      520.00
  volume of cell :     4638.64
      direct lattice vectors                 reciprocal lattice vectors
    -5.390131182-15.293762861 -9.313154355     0.000001518 -0.065386875  0.000000342
   -16.216310481 -0.000425193 -9.325706910    -0.061672235  0.021730080  0.000009315
    -0.002859776 -0.000097880-18.705431171     0.030746314  0.021721483 -0.053465223

  length of vectors
    18.699934242 18.706617417 18.705431390     0.065386875  0.065388539  0.065388751


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     4638.64
      direct lattice vectors                 reciprocal lattice vectors
    -5.390131182-15.293762861 -9.313154355     0.000001518 -0.065386875  0.000000342
   -16.216310481 -0.000425193 -9.325706910    -0.061672235  0.021730080  0.000009315
    -0.002859776 -0.000097880-18.705431171     0.030746314  0.021721483 -0.053465223

  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) 
   0.43446219  0.56552828  0.99994196
   0.56546092  0.43450705  0.00008178
   0.00021150  0.00013892  0.56549056
   0.99971227  0.99989372  0.43456949
   0.00019613  0.56548081  0.00014087
   0.99971652  0.43455368  0.99988957
   0.56546891  0.00006511  0.43450287
   0.43449408  0.99995080  0.56549733
   0.99995385  0.56554449  0.43448522
   0.99999131  0.43447974  0.56553499
   0.43446842  0.99982539  0.99981603
   0.56542134  0.00021547  0.00020980
   0.73394775  0.50418648  0.02826804
   0.50451782  0.73434969  0.73439140
   0.73385069  0.02863579  0.50408334
   0.02741809  0.73449150  0.73454381
   0.02843734  0.50392043  0.73394697
   0.73448471  0.73463765  0.02754842
   0.50380184  0.02879589  0.73396082
   0.73448886  0.73438569  0.50438753
   0.73442447  0.50426918  0.73439553
   0.02823037  0.73403894  0.50398754
   0.73424220  0.02830162  0.73443516
   0.50398160  0.73416099  0.02816034
   0.49592255  0.26587509  0.97188156
   0.26550845  0.49575611  0.26563797
   0.97169797  0.26600575  0.49604070
   0.26563318  0.97173600  0.26563419
   0.49611407  0.97123629  0.26602851
   0.26542467  0.26541519  0.97246755
   0.97149493  0.49610508  0.26606482
   0.26546891  0.26562641  0.49563375
   0.49542425  0.26568181  0.26562375
   0.26610772  0.97139828  0.49594751
   0.97250240  0.26552681  0.26550309
   0.26596620  0.49585929  0.97176468
   0.61371463  0.61391048  0.02960433
   0.56933899  0.56953144  0.02430764
   0.61426388  0.61411015  0.74351370
   0.56988694  0.56975414  0.83733140
   0.74314133  0.02979992  0.61405079
   0.83712910  0.02409700  0.56990805
   0.02916312  0.74334670  0.61406208
   0.02351208  0.83731481  0.56991447
   0.02927835  0.61399972  0.74331806
   0.02370350  0.56981276  0.83726960
   0.74328902  0.61419649  0.02926413
   0.83722792  0.57000350  0.02372902
   0.61356301  0.03011411  0.61375477
   0.56925780  0.02461394  0.56942135
   0.61429707  0.74350524  0.61418497
   0.56994726  0.83734644  0.56984336
   0.74354682  0.61414639  0.61421169
   0.83733886  0.56980310  0.56986857
   0.02973035  0.61374284  0.61372768
   0.02443559  0.56938480  0.56935185
   0.61383027  0.02989884  0.74323901
   0.56968503  0.02420888  0.83720607
   0.61404450  0.74344322  0.02918485
   0.56988994  0.83737180  0.02357834
   0.38620194  0.38612764  0.97042128
   0.43057301  0.43050697  0.97572706
   0.38567231  0.38592022  0.25650707
   0.43004597  0.43027731  0.16269474
   0.97076195  0.25668304  0.38597524
   0.97640384  0.16272106  0.43013344
   0.25678767  0.97022790  0.38599889
   0.16279466  0.97592823  0.43015889
   0.38605753  0.97015255  0.25678469
   0.43019558  0.97583379  0.16282181
   0.38585833  0.25659638  0.97084312
   0.43001813  0.16266792  0.97645659
   0.97019145  0.38629663  0.38629733
   0.97549667  0.43065797  0.43066256
   0.25640048  0.38587226  0.38582009
   0.16260190  0.43020416  0.43017054
   0.38565611  0.25651208  0.38582904
   0.43000920  0.16267102  0.43016360
   0.38638103  0.96990749  0.38626219
   0.43071173  0.97540411  0.43056919
   0.97064803  0.38602096  0.25670976
   0.97621176  0.43021161  0.16276191
   0.25662624  0.38584515  0.97076305
   0.16268734  0.43004368  0.97630449
   0.70002030  0.57081321  0.02958746
   0.57108599  0.70038302  0.70041589
   0.69988279  0.03007885  0.57066351
   0.02913434  0.70034853  0.70037318
   0.02969635  0.57059779  0.70003870
   0.70035082  0.70049064  0.02917892
   0.57044357  0.03015683  0.70000189
   0.70049512  0.70041435  0.57098346
   0.70045997  0.57090025  0.70043399
   0.02958242  0.70009112  0.57062998
   0.70014743  0.02986258  0.70029176
   0.57062212  0.70020536  0.02951753
   0.42928464  0.29983540  0.97051539
   0.29947818  0.42912329  0.29959563
   0.97034658  0.29994904  0.42939485
   0.29976064  0.97016973  0.29975274
   0.42948412  0.96987452  0.30000392
   0.29956052  0.29955723  0.97084710
   0.97022873  0.42943443  0.29998349
   0.29946199  0.29959735  0.42903834
   0.42885739  0.29964619  0.29959867
   0.30006779  0.96995228  0.42936416
   0.97078812  0.29967962  0.29966410
   0.29989235  0.42923547  0.97044767
   0.49174994  0.61373473  0.02111882
   0.61405262  0.49213333  0.87379552
   0.87380987  0.02090820  0.61413500
   0.02016641  0.87366126  0.49237615
   0.02069886  0.61401646  0.87381952
   0.87346579  0.49244408  0.02051699
   0.61346726  0.02147557  0.49184805
   0.49232216  0.87369892  0.61401566
   0.87371243  0.61400882  0.49222843
   0.02135059  0.49175815  0.61357026
   0.49217029  0.02080125  0.87350650
   0.61411547  0.87397737  0.02050212
   0.38638746  0.50812063  0.97875102
   0.50768170  0.38609446  0.12636000
   0.97942794  0.12616318  0.38592404
   0.12653615  0.97925615  0.50767039
   0.38594893  0.97895904  0.12619880
   0.50757034  0.12639481  0.97975492
   0.97864836  0.38642103  0.50826401
   0.12619565  0.50785011  0.38597448
   0.38584792  0.12620669  0.50777937
   0.50826184  0.97867867  0.38633317
   0.97953145  0.50775702  0.12642795
   0.12604093  0.38584621  0.97939430
   0.50816990  0.38629182  0.97891627
   0.38587768  0.50788851  0.12622924
   0.12611585  0.97909604  0.38594357
   0.97973773  0.12637852  0.50767888
   0.97922229  0.38600226  0.12621082
   0.12644751  0.50759204  0.97951766
   0.38649639  0.97855555  0.50814371
   0.50763299  0.12631651  0.38598869
   0.12622376  0.38598948  0.50779925
   0.97861633  0.50827496  0.38642476
   0.50771686  0.97920471  0.12652680
   0.38580829  0.12607502  0.97948500
   0.61354415  0.49191496  0.02126408
   0.49226234  0.61394440  0.87366120
   0.02051414  0.87386400  0.61411892
   0.87338499  0.02079895  0.49238565
   0.61391075  0.02112019  0.87382181
   0.49232335  0.87364043  0.02030544
   0.02126886  0.61363229  0.49175156
   0.87374839  0.49216901  0.61407152
   0.61411246  0.87380947  0.49222735
   0.49170181  0.02133641  0.61366070
   0.02038708  0.49226442  0.87360233
   0.87387237  0.61419978  0.02062848
 
 position of ions in cartesian coordinates  (Angst):
 -11.51545000 -6.64490000-28.02451000
 -10.09401000 -8.64821000 -9.31984000
  -0.00501000 -0.00329000-10.58101000
 -21.60441000-15.28983000-26.76400000
  -9.17107000 -0.00324000 -5.27797000
 -12.43832000-15.28971000-32.06640000
  -3.05025000 -8.64819000-13.39447000
 -18.55911000 -6.64553000-23.94963000
 -14.56217000-15.29334000-22.71406000
 -12.43736000-15.29387000-23.94348000
 -18.55818000 -6.64518000-32.07234000
  -3.05119000 -8.64742000 -5.27179000
 -12.13220000-11.22504000-12.06603000
 -14.62996000 -7.71636000-25.28409000
  -4.42136000-11.22340000-16.53061000
 -12.06063000 -0.41971000-20.84496000
  -8.32711000 -0.43520000-18.69305000
 -15.87216000-11.23335000-14.20669000
  -3.18462000 -7.70511000-18.68958000
 -15.86946000-11.23346000-23.12386000
 -12.13813000-11.23240000-25.27966000
 -12.05701000 -0.43211000-16.53565000
  -4.41871000-11.22941000-20.83997000
 -14.62199000 -7.70809000-12.06698000
  -6.98738000 -7.58473000-25.27754000
  -9.47122000 -4.06086000-12.06487000
  -9.55263000-14.86108000-20.80892000
 -17.19053000 -4.06297000-16.50481000
 -18.42475000 -7.58789000-18.65403000
  -5.73751000 -4.05955000-23.13755000
 -13.28224000-14.85805000-18.65107000
  -5.73981000 -4.06018000-14.22055000
  -6.97954000 -7.57704000-12.06024000
 -17.18827000 -4.07025000-20.81419000
  -9.54854000-14.87336000-16.49964000
  -9.47738000 -4.06793000-25.27850000
 -13.26345000 -9.38627000-11.99453000
 -12.30458000 -8.70758000-11.06831000
 -13.27169000 -9.39474000-25.35549000
 -12.31347000 -8.71604000-26.28345000
  -4.49063000-11.36550000-18.68498000
  -4.90463000-12.80292000-18.68141000
 -12.21329000 -0.44639000-18.69013000
 -13.70652000 -0.36000000-18.68802000
 -10.11675000 -0.44811000-19.90274000
  -9.37042000 -0.36284000-21.19615000
 -13.96651000-11.36795000-13.19758000
 -13.75619000-12.80461000-13.55678000
  -3.79728000 -9.38376000-17.47559000
  -3.46915000 -8.70616000-16.18240000
 -15.36981000 -9.39529000-24.14335000
 -16.65239000 -8.71705000-23.77602000
 -13.96876000-11.37195000-24.14121000
 -13.75510000-12.80636000-23.77172000
 -10.11465000 -0.45501000-17.48051000
  -9.36666000 -0.37401000-16.18746000
  -3.79560000 -9.38786000-19.89813000
  -3.46565000 -8.71272000-21.19163000
 -15.36577000 -9.39137000-13.19774000
 -16.65093000 -8.71612000-13.55760000
  -8.34602000 -5.90674000-25.34982000
  -9.30487000 -6.58536000-26.27617000
  -8.33776000 -5.89857000-11.98888000
  -9.29598000 -6.57722000-11.06100000
  -9.39609000-14.84675000-18.65444000
  -7.90291000-14.93300000-18.65672000
 -17.11874000 -3.92770000-18.65984000
 -16.70467000 -2.49020000-18.66366000
 -17.81393000 -5.90471000-17.44604000
 -18.14370000 -6.57974000-16.15247000
  -6.24365000 -5.90143000-24.14654000
  -4.95852000 -6.57676000-23.78686000
 -11.49487000-14.83808000-19.86389000
 -12.24297000-14.91924000-21.15687000
  -7.64056000 -3.92153000-13.20336000
  -7.85400000 -2.48702000-13.57282000
  -6.23952000 -5.89828000-13.20093000
  -4.95696000 -6.57657000-13.56816000
 -17.81207000 -5.90967000-19.86870000
 -18.14028000 -6.58766000-21.16160000
 -11.49249000-14.84505000-17.44158000
 -12.23882000-14.93015000-16.14817000
  -7.64301000 -3.92504000-24.14682000
  -7.85342000 -2.48838000-23.78779000
 -13.02977000-10.70619000-12.39608000
 -14.43786000 -8.73442000-24.95176000
  -4.26186000-10.70391000-17.47313000
 -11.51611000 -0.44594000-19.90336000
  -9.41506000 -0.45448000-18.69232000
 -15.13444000-10.71130000-13.60085000
  -3.56580000 -8.72431000-18.68770000
 -15.13553000-10.71356000-23.73617000
 -13.03547000-10.71298000-24.94946000
 -11.51398000 -0.45278000-17.47823000
  -4.26015000-10.70797000-19.89833000
 -14.43056000 -8.72726000-12.39634000
  -7.17890000 -6.56560000-24.94808000
  -8.57388000 -4.58036000-12.39503000
 -10.09559000-14.84042000-19.86624000
 -17.34918000 -4.58491000-17.44624000
 -18.04362000 -6.56887000-18.65632000
  -6.47516000 -4.58163000-23.74355000
 -12.19436000-14.83866000-18.65199000
  -6.47373000 -4.58007000-13.60824000
  -7.17161000 -6.55900000-12.39255000
 -17.34768000 -4.58962000-19.87151000
 -10.09323000-14.84716000-17.44117000
  -8.57985000 -4.58676000-24.94851000
 -12.60317000 -7.52097000-10.69829000
 -11.29291000 -9.39147000-26.65298000
  -5.05076000-13.36391000-19.82057000
 -14.27767000 -0.30884000-17.54543000
 -10.07115000 -0.31691000-22.26408000
 -12.69378000-13.35879000-13.11089000
  -3.65633000 -9.38228000-15.11382000
 -16.82361000 -7.52989000-24.21836000
 -14.66779000-13.36266000-23.07043000
  -8.09134000 -0.32680000-16.26193000
  -2.99268000 -7.52723000-21.11696000
 -17.48291000 -9.39251000-14.25331000
 -10.32532000 -5.90963000-26.64503000
  -8.99786000 -7.76454000-10.69234000
  -7.32625000-14.97923000-17.51700000
 -16.56342000 -1.93568000-19.80690000
 -17.95578000 -5.90304000-15.08449000
  -4.78833000 -7.76281000-24.23254000
 -11.54282000-14.96743000-22.22525000
  -8.91677000 -1.93026000-13.13116000
  -4.12783000 -5.90117000-14.26866000
 -18.61126000 -7.77369000-21.08692000
 -13.51411000-14.98095000-16.22261000
  -6.93918000 -1.92790000-23.09212000
  -9.00613000 -7.77209000-26.64616000
 -10.31637000 -5.90175000-10.69133000
 -16.55821000 -1.92924000-17.52454000
  -7.33176000-14.98398000-19.79937000
 -11.53803000-14.97617000-15.08022000
  -8.91564000 -1.93417000-24.23358000
 -17.95328000 -5.91145000-22.23027000
  -4.78570000 -7.76371000-13.12574000
  -6.94114000 -1.93065000-14.27377000
 -13.51832000-14.96698000-21.08227000
 -18.61611000 -7.76533000-16.22696000
  -4.12683000 -5.90061000-23.09052000
 -11.28419000 -9.38361000-10.69924000
 -12.61177000 -7.52889000-26.65219000
 -14.28318000 -0.31417000-19.82781000
  -5.04635000-13.35740000-17.53822000
  -3.65405000 -9.38910000-22.25962000
 -16.82097000 -7.52985000-13.11222000
 -10.06690000 -0.32559000-15.11906000
 -12.69254000-13.36317000-24.21365000
 -17.48152000 -9.39251000-23.07554000
  -2.99809000 -7.52004000-16.25706000
  -8.09510000 -0.31209000-21.12169000
 -14.67040000-13.36506000-14.25222000
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   62443

 maximum and minimum number of plane-waves per node :      6252     6239

 maximum number of plane-waves:     62443
 maximum index in each direction: 
   IXMAX=   34   IYMAX=   34   IZMAX=   34
   IXMIN=  -29   IYMIN=  -29   IZMIN=    0

 NGX is ok and might be reduce to 128
 NGY is ok and might be reduce to 128
 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   135124. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      19200. kBytes
   fftplans  :      13624. kBytes
   grid      :      44728. kBytes
   one-center:        248. kBytes
   wavefun   :      27324. kBytes
 
     INWAV:  cpu time    3.0708: real time    3.0792
 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          722 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.106
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0084: real time    0.0084


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


    POTLOK:  cpu time    0.6461: real time    0.6464
    SETDIJ:  cpu time    0.0301: real time    0.0301
    TRIAL :  cpu time    5.1852: real time    5.1913
    CORREC:  cpu time    2.4656: real time    2.4670
    CHARGE:  cpu time    0.6924: real time    0.6928
    --------------------------------------------
      LOOP:  cpu time    9.0306: real time    9.0381

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1105713E+04  (-0.7251406E-09)
 number of electron     731.9999942 magnetization       0.0000000
 augmentation part      122.0970323 magnetization       0.0000044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       543.88306537
  Ewald energy   TEWEN  =     32060.96148043
  -Hartree energ DENC   =    -75675.95495320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2949.57808808
  PAW double counting   =     69142.74843041   -70590.01290785
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7876.23177344
  atomic energy  EATOM  =     48339.31562061
  ---------------------------------------------------
  free energy    TOTEN  =     -1105.71294960 eV

  energy without entropy =    -1105.71294960  energy(sigma->0) =    -1105.71294960


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




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


    POTLOK:  cpu time    0.6420: real time    0.6426
    SETDIJ:  cpu time    0.0307: real time    0.0307
    TRIAL :  cpu time    5.2160: real time    5.2180
    CORREC:  cpu time    2.4637: real time    2.4646
    CHARGE:  cpu time    0.6884: real time    0.6884
    --------------------------------------------
      LOOP:  cpu time    9.0409: real time    9.0452

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4620233E-08  (-0.6525355E-09)
 number of electron     731.9999942 magnetization       0.0000000
 augmentation part      122.0970340 magnetization       0.0000044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       543.88306537
  Ewald energy   TEWEN  =     32060.96148043
  -Hartree energ DENC   =    -75675.95484321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2949.57808662
  PAW double counting   =     69142.74989631   -70590.01438170
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7876.23187402
  atomic energy  EATOM  =     48339.31562061
  ---------------------------------------------------
  free energy    TOTEN  =     -1105.71294959 eV

  energy without entropy =    -1105.71294959  energy(sigma->0) =    -1105.71294959


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


  average scaling for gradient   1.1024


 average (electrostatic) potential at core
  the test charge radii are     0.9430  0.5201  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -74.3883       2 -74.3882       3 -74.3857       4 -74.3858       5 -74.3868
       6 -74.3867       7 -74.3872       8 -74.3873       9 -74.3881      10 -74.3882
      11 -74.3856      12 -74.3858      13 -40.2774      14 -40.2776      15 -40.2777
      16 -40.2807      17 -40.2771      18 -40.2815      19 -40.2762      20 -40.2783
      21 -40.2776      22 -40.2780      23 -40.2813      24 -40.2781      25 -40.2779
      26 -40.2776      27 -40.2774      28 -40.2806      29 -40.2781      30 -40.2806
      31 -40.2777      32 -40.2785      33 -40.2778      34 -40.2770      35 -40.2802
      36 -40.2786      37 -57.5774      38 -60.0144      39 -57.5786      40 -60.0128
      41 -57.5778      42 -60.0130      43 -57.5770      44 -60.0133      45 -57.5766
      46 -60.0130      47 -57.5772      48 -60.0136      49 -57.5784      50 -60.0143
      51 -57.5787      52 -60.0128      53 -57.5782      54 -60.0124      55 -57.5774
      56 -60.0146      57 -57.5775      58 -60.0132      59 -57.5769      60 -60.0136
      61 -57.5774      62 -60.0144      63 -57.5788      64 -60.0129      65 -57.5769
      66 -60.0132      67 -57.5777      68 -60.0130      69 -57.5774      70 -60.0131
      71 -57.5768      72 -60.0135      73 -57.5773      74 -60.0147      75 -57.5784
      76 -60.0127      77 -57.5788      78 -60.0128      79 -57.5784      80 -60.0142
      81 -57.5766      82 -60.0131      83 -57.5772      84 -60.0133      85 -57.3784
      86 -57.3792      87 -57.3789      88 -57.3800      89 -57.3786      90 -57.3807
      91 -57.3789      92 -57.3796      93 -57.3796      94 -57.3787      95 -57.3808
      96 -57.3788      97 -57.3788      98 -57.3798      99 -57.3787     100 -57.3806
     101 -57.3790     102 -57.3804     103 -57.3786     104 -57.3798     105 -57.3793
     106 -57.3788     107 -57.3799     108 -57.3786     109 -78.8734     110 -78.8703
     111 -78.8723     112 -78.8713     113 -78.8733     114 -78.8718     115 -78.8723
     116 -78.8688     117 -78.8693     118 -78.8736     119 -78.8707     120 -78.8735
     121 -78.8733     122 -78.8684     123 -78.8740     124 -78.8707     125 -78.8723
     126 -78.8730     127 -78.8731     128 -78.8690     129 -78.8702     130 -78.8722
     131 -78.8712     132 -78.8720     133 -78.8723     134 -78.8708     135 -78.8725
     136 -78.8708     137 -78.8729     138 -78.8727     139 -78.8715     140 -78.8687
     141 -78.8699     142 -78.8734     143 -78.8712     144 -78.8728     145 -78.8720
     146 -78.8689     147 -78.8738     148 -78.8707     149 -78.8731     150 -78.8725
     151 -78.8726     152 -78.8692     153 -78.8702     154 -78.8716     155 -78.8709
     156 -78.8735
 
 
 
 E-fermi :  -3.4006     XC(G=0):  -4.0457     alpha+bet : -2.8835


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4534      1.00000
      2     -25.4479      1.00000
      3     -25.4476      1.00000
      4     -25.4467      1.00000
      5     -25.4438      1.00000
      6     -25.4431      1.00000
      7     -25.2883      1.00000
      8     -25.2828      1.00000
      9     -25.2824      1.00000
     10     -25.2817      1.00000
     11     -25.2782      1.00000
     12     -25.2778      1.00000
     13     -25.2552      1.00000
     14     -25.2550      1.00000
     15     -25.2528      1.00000
     16     -25.2499      1.00000
     17     -25.2470      1.00000
     18     -25.2468      1.00000
     19     -25.1578      1.00000
     20     -25.1576      1.00000
     21     -25.1561      1.00000
     22     -25.1509      1.00000
     23     -25.1494      1.00000
     24     -25.1491      1.00000
     25     -23.2154      1.00000
     26     -23.2138      1.00000
     27     -23.2132      1.00000
     28     -23.2100      1.00000
     29     -23.2094      1.00000
     30     -23.2075      1.00000
     31     -23.0523      1.00000
     32     -23.0513      1.00000
     33     -23.0507      1.00000
     34     -23.0478      1.00000
     35     -23.0475      1.00000
     36     -23.0463      1.00000
     37     -23.0288      1.00000
     38     -23.0285      1.00000
     39     -23.0259      1.00000
     40     -23.0242      1.00000
     41     -23.0236      1.00000
     42     -23.0201      1.00000
     43     -22.9573      1.00000
     44     -22.9570      1.00000
     45     -22.9548      1.00000
     46     -22.9537      1.00000
     47     -22.9530      1.00000
     48     -22.9495      1.00000
     49     -19.9493      1.00000
     50     -19.9346      1.00000
     51     -19.9340      1.00000
     52     -19.9339      1.00000
     53     -19.9336      1.00000
     54     -19.9325      1.00000
     55     -19.9307      1.00000
     56     -19.9292      1.00000
     57     -17.4637      1.00000
     58     -17.4631      1.00000
     59     -17.4424      1.00000
     60     -17.4408      1.00000
     61     -17.4400      1.00000
     62     -17.4150      1.00000
     63     -17.4143      1.00000
     64     -17.4141      1.00000
     65     -17.4135      1.00000
     66     -17.4131      1.00000
     67     -17.4121      1.00000
     68     -17.4099      1.00000
     69     -17.4090      1.00000
     70     -17.3967      1.00000
     71     -17.3955      1.00000
     72     -17.3954      1.00000
     73     -14.3627      1.00000
     74     -14.3621      1.00000
     75     -14.3337      1.00000
     76     -14.3309      1.00000
     77     -14.3302      1.00000
     78     -14.2432      1.00000
     79     -14.2408      1.00000
     80     -14.2400      1.00000
     81     -14.2317      1.00000
     82     -14.2307      1.00000
     83     -14.2304      1.00000
     84     -14.2236      1.00000
     85     -14.2228      1.00000
     86     -14.2053      1.00000
     87     -14.2048      1.00000
     88     -14.2047      1.00000
     89     -13.9887      1.00000
     90     -13.6988      1.00000
     91     -13.6977      1.00000
     92     -13.6935      1.00000
     93     -13.6139      1.00000
     94     -13.6130      1.00000
     95     -13.6106      1.00000
     96     -13.6064      1.00000
     97     -11.8445      1.00000
     98     -11.8441      1.00000
     99     -11.7050      1.00000
    100     -11.7034      1.00000
    101     -11.7031      1.00000
    102     -11.4549      1.00000
    103     -11.4543      1.00000
    104     -11.4539      1.00000
    105     -11.4223      1.00000
    106     -11.4210      1.00000
    107     -11.4201      1.00000
    108     -11.3936      1.00000
    109     -11.3931      1.00000
    110     -11.3770      1.00000
    111     -11.3668      1.00000
    112     -11.3658      1.00000
    113     -11.1910      1.00000
    114     -11.1904      1.00000
    115     -11.1858      1.00000
    116     -11.1026      1.00000
    117     -10.9456      1.00000
    118     -10.9327      1.00000
    119     -10.9321      1.00000
    120     -10.9300      1.00000
    121     -10.9291      1.00000
    122     -10.9287      1.00000
    123     -10.9258      1.00000
    124     -10.8268      1.00000
    125     -10.8225      1.00000
    126     -10.8212      1.00000
    127     -10.7006      1.00000
    128     -10.6092      1.00000
    129     -10.6044      1.00000
    130     -10.6036      1.00000
    131     -10.5990      1.00000
    132     -10.2901      1.00000
    133     -10.2890      1.00000
    134     -10.2889      1.00000
    135     -10.1655      1.00000
    136     -10.1643      1.00000
    137     -10.0196      1.00000
    138     -10.0191      1.00000
    139      -9.9978      1.00000
    140      -9.9966      1.00000
    141      -9.9955      1.00000
    142      -9.9719      1.00000
    143      -9.9710      1.00000
    144      -9.9708      1.00000
    145      -9.8496      1.00000
    146      -9.7612      1.00000
    147      -9.7605      1.00000
    148      -9.7595      1.00000
    149      -9.7505      1.00000
    150      -9.7502      1.00000
    151      -9.7280      1.00000
    152      -9.7216      1.00000
    153      -9.7212      1.00000
    154      -9.7210      1.00000
    155      -9.6977      1.00000
    156      -9.6974      1.00000
    157      -9.6974      1.00000
    158      -9.6961      1.00000
    159      -9.6952      1.00000
    160      -9.6834      1.00000
    161      -9.6832      1.00000
    162      -9.6735      1.00000
    163      -9.6715      1.00000
    164      -9.6712      1.00000
    165      -9.6503      1.00000
    166      -9.6409      1.00000
    167      -9.6406      1.00000
    168      -9.6393      1.00000
    169      -9.5593      1.00000
    170      -9.5585      1.00000
    171      -9.5579      1.00000
    172      -9.4884      1.00000
    173      -9.4871      1.00000
    174      -9.4869      1.00000
    175      -9.4346      1.00000
    176      -9.3176      1.00000
    177      -9.3169      1.00000
    178      -9.3147      1.00000
    179      -9.1742      1.00000
    180      -9.1735      1.00000
    181      -9.1716      1.00000
    182      -9.1624      1.00000
    183      -9.1616      1.00000
    184      -9.0875      1.00000
    185      -9.0867      1.00000
    186      -9.0847      1.00000
    187      -9.0804      1.00000
    188      -8.9958      1.00000
    189      -8.9954      1.00000
    190      -8.9942      1.00000
    191      -8.9899      1.00000
    192      -8.9525      1.00000
    193      -8.9464      1.00000
    194      -8.9456      1.00000
    195      -8.8402      1.00000
    196      -8.8399      1.00000
    197      -8.8389      1.00000
    198      -8.5582      1.00000
    199      -8.5572      1.00000
    200      -8.5571      1.00000
    201      -7.6793      1.00000
    202      -7.5586      1.00000
    203      -7.5574      1.00000
    204      -7.5564      1.00000
    205      -7.5338      1.00000
    206      -7.5062      1.00000
    207      -7.5051      1.00000
    208      -7.3769      1.00000
    209      -7.3630      1.00000
    210      -7.3627      1.00000
    211      -7.3607      1.00000
    212      -7.3598      1.00000
    213      -7.3597      1.00000
    214      -7.3509      1.00000
    215      -7.3327      1.00000
    216      -7.3323      1.00000
    217      -7.3093      1.00000
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    449       3.4532      0.00000
    450       3.5051      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4534      1.00000
      2     -25.4480      1.00000
      3     -25.4476      1.00000
      4     -25.4467      1.00000
      5     -25.4438      1.00000
      6     -25.4430      1.00000
      7     -25.2883      1.00000
      8     -25.2828      1.00000
      9     -25.2824      1.00000
     10     -25.2816      1.00000
     11     -25.2782      1.00000
     12     -25.2778      1.00000
     13     -25.2552      1.00000
     14     -25.2549      1.00000
     15     -25.2528      1.00000
     16     -25.2499      1.00000
     17     -25.2470      1.00000
     18     -25.2468      1.00000
     19     -25.1577      1.00000
     20     -25.1576      1.00000
     21     -25.1561      1.00000
     22     -25.1509      1.00000
     23     -25.1494      1.00000
     24     -25.1491      1.00000
     25     -23.2154      1.00000
     26     -23.2138      1.00000
     27     -23.2132      1.00000
     28     -23.2100      1.00000
     29     -23.2094      1.00000
     30     -23.2075      1.00000
     31     -23.0524      1.00000
     32     -23.0513      1.00000
     33     -23.0507      1.00000
     34     -23.0478      1.00000
     35     -23.0475      1.00000
     36     -23.0463      1.00000
     37     -23.0288      1.00000
     38     -23.0285      1.00000
     39     -23.0258      1.00000
     40     -23.0243      1.00000
     41     -23.0237      1.00000
     42     -23.0201      1.00000
     43     -22.9573      1.00000
     44     -22.9570      1.00000
     45     -22.9547      1.00000
     46     -22.9537      1.00000
     47     -22.9531      1.00000
     48     -22.9495      1.00000
     49     -19.9493      1.00000
     50     -19.9346      1.00000
     51     -19.9340      1.00000
     52     -19.9339      1.00000
     53     -19.9336      1.00000
     54     -19.9325      1.00000
     55     -19.9307      1.00000
     56     -19.9292      1.00000
     57     -17.4637      1.00000
     58     -17.4631      1.00000
     59     -17.4425      1.00000
     60     -17.4408      1.00000
     61     -17.4400      1.00000
     62     -17.4150      1.00000
     63     -17.4143      1.00000
     64     -17.4141      1.00000
     65     -17.4135      1.00000
     66     -17.4131      1.00000
     67     -17.4121      1.00000
     68     -17.4099      1.00000
     69     -17.4091      1.00000
     70     -17.3967      1.00000
     71     -17.3955      1.00000
     72     -17.3954      1.00000
     73     -14.3627      1.00000
     74     -14.3621      1.00000
     75     -14.3338      1.00000
     76     -14.3309      1.00000
     77     -14.3302      1.00000
     78     -14.2432      1.00000
     79     -14.2408      1.00000
     80     -14.2400      1.00000
     81     -14.2317      1.00000
     82     -14.2307      1.00000
     83     -14.2304      1.00000
     84     -14.2236      1.00000
     85     -14.2228      1.00000
     86     -14.2053      1.00000
     87     -14.2048      1.00000
     88     -14.2046      1.00000
     89     -13.9887      1.00000
     90     -13.6988      1.00000
     91     -13.6977      1.00000
     92     -13.6935      1.00000
     93     -13.6139      1.00000
     94     -13.6130      1.00000
     95     -13.6106      1.00000
     96     -13.6064      1.00000
     97     -11.8445      1.00000
     98     -11.8440      1.00000
     99     -11.7050      1.00000
    100     -11.7033      1.00000
    101     -11.7031      1.00000
    102     -11.4549      1.00000
    103     -11.4543      1.00000
    104     -11.4539      1.00000
    105     -11.4222      1.00000
    106     -11.4210      1.00000
    107     -11.4201      1.00000
    108     -11.3937      1.00000
    109     -11.3930      1.00000
    110     -11.3770      1.00000
    111     -11.3668      1.00000
    112     -11.3659      1.00000
    113     -11.1910      1.00000
    114     -11.1904      1.00000
    115     -11.1858      1.00000
    116     -11.1026      1.00000
    117     -10.9456      1.00000
    118     -10.9327      1.00000
    119     -10.9321      1.00000
    120     -10.9300      1.00000
    121     -10.9291      1.00000
    122     -10.9287      1.00000
    123     -10.9258      1.00000
    124     -10.8268      1.00000
    125     -10.8225      1.00000
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    127     -10.7006      1.00000
    128     -10.6092      1.00000
    129     -10.6044      1.00000
    130     -10.6036      1.00000
    131     -10.5990      1.00000
    132     -10.2901      1.00000
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    135     -10.1655      1.00000
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    138     -10.0191      1.00000
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    180      -9.1735      1.00000
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    182      -9.1624      1.00000
    183      -9.1615      1.00000
    184      -9.0875      1.00000
    185      -9.0867      1.00000
    186      -9.0847      1.00000
    187      -9.0804      1.00000
    188      -8.9958      1.00000
    189      -8.9954      1.00000
    190      -8.9942      1.00000
    191      -8.9899      1.00000
    192      -8.9525      1.00000
    193      -8.9464      1.00000
    194      -8.9455      1.00000
    195      -8.8402      1.00000
    196      -8.8399      1.00000
    197      -8.8389      1.00000
    198      -8.5582      1.00000
    199      -8.5572      1.00000
    200      -8.5571      1.00000
    201      -7.6793      1.00000
    202      -7.5586      1.00000
    203      -7.5574      1.00000
    204      -7.5564      1.00000
    205      -7.5338      1.00000
    206      -7.5062      1.00000
    207      -7.5052      1.00000
    208      -7.3769      1.00000
    209      -7.3631      1.00000
    210      -7.3628      1.00000
    211      -7.3607      1.00000
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    214      -7.3510      1.00000
    215      -7.3326      1.00000
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    218      -7.2544      1.00000
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    350      -4.5519      1.00000
    351      -4.5513      1.00000
    352      -4.5445      1.00000
    353      -4.5438      1.00000
    354      -4.5435      1.00000
    355      -4.3118      1.00000
    356      -4.3114      1.00000
    357      -4.3112      1.00000
    358      -4.3057      1.00000
    359      -4.3056      1.00000
    360      -4.3050      1.00000
    361      -3.5443      1.00000
    362      -3.5404      1.00000
    363      -3.5226      1.00000
    364      -3.4942      1.00000
    365      -3.4904      1.00000
    366      -3.4675      1.00000
    367      -2.5954      0.00000
    368      -2.5902      0.00000
    369      -2.5816      0.00000
    370      -2.5125      0.00000
    371      -2.5075      0.00000
    372      -2.5021      0.00000
    373      -0.7622      0.00000
    374      -0.7620      0.00000
    375      -0.7293      0.00000
    376      -0.7288      0.00000
    377      -0.7286      0.00000
    378      -0.7184      0.00000
    379      -0.7182      0.00000
    380      -0.7156      0.00000
    381      -0.7153      0.00000
    382      -0.7152      0.00000
    383      -0.6745      0.00000
    384      -0.6732      0.00000
    385      -0.6731      0.00000
    386      -0.5323      0.00000
    387      -0.5319      0.00000
    388      -0.5316      0.00000
    389       0.1798      0.00000
    390       0.2736      0.00000
    391       0.3664      0.00000
    392       0.3665      0.00000
    393       0.3692      0.00000
    394       0.5477      0.00000
    395       0.5479      0.00000
    396       0.5490      0.00000
    397       1.0940      0.00000
    398       1.5514      0.00000
    399       1.5522      0.00000
    400       1.5556      0.00000
    401       1.6077      0.00000
    402       1.6079      0.00000
    403       1.6113      0.00000
    404       1.6785      0.00000
    405       1.8036      0.00000
    406       1.8124      0.00000
    407       1.8134      0.00000
    408       1.8832      0.00000
    409       1.8869      0.00000
    410       1.8875      0.00000
    411       2.0793      0.00000
    412       2.0795      0.00000
    413       2.0828      0.00000
    414       2.1804      0.00000
    415       2.1810      0.00000
    416       2.1819      0.00000
    417       2.1920      0.00000
    418       2.2322      0.00000
    419       2.2330      0.00000
    420       2.2849      0.00000
    421       2.4591      0.00000
    422       2.4625      0.00000
    423       2.5265      0.00000
    424       2.5304      0.00000
    425       2.5317      0.00000
    426       2.5384      0.00000
    427       2.5427      0.00000
    428       2.5585      0.00000
    429       2.5992      0.00000
    430       2.6511      0.00000
    431       2.7427      0.00000
    432       2.7457      0.00000
    433       2.7464      0.00000
    434       2.7755      0.00000
    435       2.7828      0.00000
    436       2.7847      0.00000
    437       2.8751      0.00000
    438       2.8817      0.00000
    439       2.8913      0.00000
    440       3.0587      0.00000
    441       3.0757      0.00000
    442       3.1235      0.00000
    443       3.1383      0.00000
    444       3.1471      0.00000
    445       3.1569      0.00000
    446       3.1728      0.00000
    447       3.1972      0.00000
    448       3.3285      0.00000
    449       3.4018      0.00000
    450       3.5129      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-10.746   0.001   0.085   0.001  -0.008   1.217  -0.001  -0.072
  0.001 -10.958  -0.002  -0.334  -0.000  -0.001   1.382   0.001
  0.085  -0.002 -10.850  -0.003   0.030  -0.072   0.001   1.305
  0.001  -0.334  -0.003 -11.193  -0.000  -0.001   0.260   0.002
 -0.008  -0.000   0.030  -0.000 -10.726   0.006   0.000  -0.025
  1.217  -0.001  -0.072  -0.001   0.006   6.125   0.000   0.054
 -0.001   1.382   0.001   0.260   0.000   0.000   6.004  -0.001
 -0.072   0.001   1.305   0.002  -0.025   0.054  -0.001   6.059
 -0.001   0.260   0.002   1.565   0.000   0.001  -0.191  -0.001
  0.006   0.000  -0.025   0.000   1.202  -0.005  -0.000   0.019
  0.062  -0.000   0.038   0.000   0.022  -0.026   0.000  -0.016
  0.115  -0.000   0.070   0.000   0.040  -0.045   0.000  -0.028
 -0.007  -0.000  -0.006  -0.000  -0.011   0.007   0.000   0.006
 -0.000   0.012   0.000  -0.008   0.000   0.000  -0.010  -0.000
  0.011  -0.000   0.004  -0.000  -0.009  -0.010   0.000  -0.004
 -0.008  -0.000  -0.007  -0.000  -0.013   0.008   0.000   0.007
 -0.000   0.013  -0.000  -0.009  -0.000   0.000  -0.012   0.000
  0.012  -0.000   0.005  -0.000  -0.010  -0.012   0.000  -0.005
 pseudopotential strength for first ion, spin component:           2
-10.397  -0.001   0.101  -0.001  -0.003   0.929   0.001  -0.078
 -0.001 -10.364   0.001   0.030  -0.000   0.001   0.906  -0.001
  0.101   0.001 -10.518   0.001   0.036  -0.078  -0.001   1.024
 -0.001   0.030   0.001 -10.343  -0.000   0.000  -0.019  -0.001
 -0.003  -0.000   0.036  -0.000 -10.389   0.003   0.000  -0.028
  0.929   0.001  -0.078   0.000   0.003   6.350  -0.000   0.051
  0.001   0.906  -0.001  -0.019   0.000  -0.000   6.358   0.000
 -0.078  -0.001   1.024  -0.001  -0.028   0.051   0.000   6.288
  0.000  -0.019  -0.001   0.893   0.000  -0.000  -0.001   0.000
  0.003   0.000  -0.028   0.000   0.922  -0.003  -0.000   0.018
  0.014  -0.000   0.008   0.000   0.005  -0.012   0.000  -0.008
  0.025  -0.000   0.015   0.000   0.009  -0.021   0.000  -0.014
 -0.007   0.000  -0.006   0.000  -0.011   0.007  -0.000   0.006
  0.000   0.012   0.000  -0.008   0.000  -0.000  -0.010  -0.000
  0.011   0.000   0.004   0.000  -0.008  -0.010  -0.000  -0.004
 -0.008   0.000  -0.007   0.000  -0.013   0.008  -0.000   0.007
  0.000   0.013   0.000  -0.009   0.000  -0.000  -0.012  -0.000
  0.012   0.000   0.005   0.000  -0.010  -0.012  -0.000  -0.005
 total augmentation occupancy for first ion, spin component:           1
  1.935   0.001  -0.009   0.001  -0.012  -0.048  -0.000   0.020  -0.000   0.009  -0.131  -0.031   0.024  -0.000  -0.026  -0.007
  0.001   1.820  -0.001  -0.208  -0.000  -0.000  -0.042   0.000   0.044  -0.000   0.001  -0.000  -0.000  -0.016  -0.000   0.000
 -0.009  -0.001   1.942  -0.002  -0.003   0.020   0.000  -0.071   0.001   0.007  -0.082  -0.018   0.018  -0.000  -0.013  -0.006
  0.001  -0.208  -0.002   1.673  -0.000  -0.000   0.044   0.001  -0.012   0.000   0.000  -0.000  -0.000   0.012  -0.000   0.000
 -0.012  -0.000  -0.003  -0.000   1.964   0.009  -0.000   0.007   0.000  -0.070  -0.046  -0.011   0.021  -0.000   0.009  -0.012
 -0.048  -0.000   0.020  -0.000   0.009   0.029  -0.000   0.003  -0.000   0.005   0.131  -0.019   0.005  -0.000  -0.012  -0.000
 -0.000  -0.042   0.000   0.044  -0.000  -0.000   0.044   0.000   0.042   0.000   0.000  -0.000  -0.000  -0.017  -0.000   0.000
  0.020   0.000  -0.071   0.001   0.007   0.003   0.000   0.026   0.000   0.001   0.075  -0.010   0.005  -0.000  -0.003  -0.000
 -0.000   0.044   0.001  -0.012   0.000  -0.000   0.042   0.000   0.074   0.000   0.001  -0.000  -0.000   0.012  -0.000   0.000
  0.009  -0.000   0.007   0.000  -0.070   0.005   0.000   0.001   0.000   0.016   0.046  -0.007   0.015   0.000   0.014  -0.000
 -0.131   0.001  -0.082   0.000  -0.046   0.131   0.000   0.075   0.001   0.046   1.652  -0.218  -0.113  -0.000   0.080   0.013
 -0.031  -0.000  -0.018  -0.000  -0.011  -0.019  -0.000  -0.010  -0.000  -0.007  -0.218   0.041   0.008   0.000  -0.006  -0.001
  0.024  -0.000   0.018  -0.000   0.021   0.005  -0.000   0.005  -0.000   0.015  -0.113   0.008   0.166   0.000   0.125  -0.017
 -0.000  -0.016  -0.000   0.012  -0.000  -0.000  -0.017  -0.000   0.012   0.000  -0.000   0.000   0.000   0.336   0.001  -0.000
 -0.026  -0.000  -0.013  -0.000   0.009  -0.012  -0.000  -0.003  -0.000   0.014   0.080  -0.006   0.125   0.001   0.254  -0.014
 -0.007   0.000  -0.006   0.000  -0.012  -0.000   0.000  -0.000   0.000  -0.000   0.013  -0.001  -0.017  -0.000  -0.014   0.002
  0.000   0.013   0.000  -0.009   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.036  -0.000   0.000
  0.011   0.000   0.004   0.000  -0.010   0.000   0.000   0.000   0.000  -0.000  -0.009   0.001  -0.014  -0.000  -0.027   0.002
 total augmentation occupancy for first ion, spin component:           2
 -0.003  -0.001   0.001  -0.001   0.001  -0.011   0.000  -0.001   0.000  -0.001  -0.020   0.015  -0.001  -0.000   0.001  -0.000
 -0.001   0.124   0.001   0.183   0.000   0.000  -0.055  -0.000  -0.065  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
  0.001   0.001  -0.004   0.002   0.001  -0.001  -0.000  -0.011  -0.001  -0.000  -0.012   0.009  -0.001   0.000   0.001  -0.000
 -0.001   0.183   0.002   0.253  -0.000   0.000  -0.065  -0.001  -0.101  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.001   0.000   0.001  -0.000  -0.006  -0.001   0.000  -0.000  -0.000  -0.009  -0.007   0.005  -0.000  -0.000   0.000  -0.000
 -0.011   0.000  -0.001   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000   0.001   0.000   0.001   0.000  -0.000   0.000
  0.000  -0.055  -0.000  -0.065   0.000  -0.000   0.016   0.000   0.021   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.001  -0.000  -0.011  -0.001  -0.000   0.000   0.000   0.001   0.000   0.000   0.001  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.065  -0.001  -0.101  -0.000  -0.000   0.021   0.000   0.031   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.001  -0.000  -0.000  -0.000  -0.009   0.000   0.000   0.000   0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.020  -0.000  -0.012  -0.000  -0.007   0.001   0.000   0.001   0.000   0.000  -0.036   0.008   0.002   0.000  -0.001   0.000
  0.015  -0.000   0.009  -0.000   0.005   0.000   0.000  -0.000   0.000   0.000   0.008  -0.002  -0.000   0.000   0.000  -0.000
 -0.001   0.000  -0.001   0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.000   0.002  -0.000  -0.001   0.000  -0.003   0.001
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.006   0.000   0.000
  0.001   0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.001   0.000  -0.003   0.000  -0.004   0.001
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.001   0.000   0.001  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.001   0.000   0.001  -0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.366   0.365   9.115   9.846
  2        0.366   0.365   9.115   9.846
  3        0.366   0.366   9.115   9.847
  4        0.366   0.366   9.115   9.847
  5        0.366   0.366   9.115   9.848
  6        0.366   0.366   9.115   9.848
  7        0.366   0.365   9.115   9.845
  8        0.366   0.365   9.115   9.845
  9        0.366   0.365   9.115   9.846
 10        0.366   0.365   9.115   9.846
 11        0.366   0.366   9.115   9.848
 12        0.366   0.366   9.115   9.848
 13        0.636   0.049   0.000   0.685
 14        0.636   0.049   0.000   0.685
 15        0.636   0.049   0.000   0.685
 16        0.636   0.049   0.000   0.685
 17        0.636   0.049   0.000   0.685
 18        0.636   0.049   0.000   0.685
 19        0.636   0.049   0.000   0.685
 20        0.636   0.049   0.000   0.685
 21        0.636   0.049   0.000   0.685
 22        0.636   0.049   0.000   0.685
 23        0.636   0.049   0.000   0.685
 24        0.636   0.049   0.000   0.685
 25        0.636   0.049   0.000   0.685
 26        0.636   0.049   0.000   0.685
 27        0.636   0.049   0.000   0.685
 28        0.636   0.049   0.000   0.685
 29        0.636   0.049   0.000   0.685
 30        0.636   0.049   0.000   0.685
 31        0.636   0.049   0.000   0.685
 32        0.636   0.049   0.000   0.685
 33        0.636   0.049   0.000   0.685
 34        0.636   0.049   0.000   0.685
 35        0.636   0.049   0.000   0.685
 36        0.636   0.049   0.000   0.685
 37        0.866   1.779   0.000   2.644
 38        0.863   1.701   0.000   2.564
 39        0.865   1.778   0.000   2.643
 40        0.863   1.700   0.000   2.563
 41        0.866   1.779   0.000   2.644
 42        0.863   1.701   0.000   2.564
 43        0.866   1.779   0.000   2.644
 44        0.863   1.701   0.000   2.564
 45        0.866   1.779   0.000   2.644
 46        0.863   1.701   0.000   2.564
 47        0.866   1.779   0.000   2.644
 48        0.863   1.701   0.000   2.564
 49        0.865   1.778   0.000   2.644
 50        0.863   1.701   0.000   2.563
 51        0.865   1.778   0.000   2.643
 52        0.863   1.700   0.000   2.563
 53        0.865   1.778   0.000   2.643
 54        0.863   1.700   0.000   2.563
 55        0.866   1.779   0.000   2.644
 56        0.863   1.701   0.000   2.564
 57        0.866   1.778   0.000   2.644
 58        0.863   1.701   0.000   2.564
 59        0.866   1.779   0.000   2.644
 60        0.863   1.701   0.000   2.564
 61        0.866   1.779   0.000   2.644
 62        0.863   1.701   0.000   2.564
 63        0.865   1.778   0.000   2.643
 64        0.863   1.700   0.000   2.563
 65        0.866   1.779   0.000   2.644
 66        0.863   1.701   0.000   2.564
 67        0.866   1.779   0.000   2.644
 68        0.863   1.701   0.000   2.564
 69        0.866   1.779   0.000   2.644
 70        0.863   1.701   0.000   2.564
 71        0.866   1.779   0.000   2.644
 72        0.863   1.701   0.000   2.564
 73        0.866   1.779   0.000   2.644
 74        0.863   1.701   0.000   2.564
 75        0.865   1.778   0.000   2.643
 76        0.863   1.700   0.000   2.563
 77        0.865   1.778   0.000   2.643
 78        0.863   1.700   0.000   2.563
 79        0.865   1.778   0.000   2.644
 80        0.863   1.701   0.000   2.563
 81        0.866   1.779   0.000   2.645
 82        0.863   1.701   0.000   2.564
 83        0.866   1.779   0.000   2.644
 84        0.863   1.701   0.000   2.564
 85        0.876   1.760   0.000   2.636
 86        0.876   1.760   0.000   2.636
 87        0.876   1.760   0.000   2.636
 88        0.876   1.760   0.000   2.636
 89        0.876   1.760   0.000   2.637
 90        0.876   1.760   0.000   2.636
 91        0.876   1.760   0.000   2.636
 92        0.876   1.760   0.000   2.636
 93        0.876   1.760   0.000   2.636
 94        0.876   1.760   0.000   2.636
 95        0.876   1.760   0.000   2.636
 96        0.876   1.760   0.000   2.636
 97        0.876   1.760   0.000   2.636
 98        0.876   1.760   0.000   2.636
 99        0.876   1.760   0.000   2.636
100        0.876   1.760   0.000   2.636
101        0.876   1.760   0.000   2.636
102        0.876   1.760   0.000   2.636
103        0.876   1.760   0.000   2.636
104        0.876   1.760   0.000   2.636
105        0.876   1.760   0.000   2.636
106        0.876   1.760   0.000   2.636
107        0.876   1.760   0.000   2.636
108        0.876   1.760   0.000   2.636
109        1.576   3.543   0.000   5.119
110        1.576   3.542   0.000   5.118
111        1.576   3.543   0.000   5.119
112        1.576   3.543   0.000   5.119
113        1.576   3.543   0.000   5.119
114        1.576   3.543   0.000   5.119
115        1.576   3.543   0.000   5.119
116        1.576   3.542   0.000   5.118
117        1.576   3.542   0.000   5.118
118        1.576   3.543   0.000   5.119
119        1.576   3.543   0.000   5.119
120        1.576   3.543   0.000   5.119
121        1.576   3.543   0.000   5.119
122        1.576   3.542   0.000   5.118
123        1.576   3.543   0.000   5.119
124        1.576   3.543   0.000   5.119
125        1.576   3.543   0.000   5.119
126        1.576   3.543   0.000   5.119
127        1.576   3.543   0.000   5.119
128        1.576   3.542   0.000   5.118
129        1.576   3.542   0.000   5.118
130        1.576   3.543   0.000   5.119
131        1.576   3.543   0.000   5.119
132        1.576   3.543   0.000   5.119
133        1.576   3.543   0.000   5.119
134        1.576   3.542   0.000   5.118
135        1.576   3.543   0.000   5.119
136        1.576   3.543   0.000   5.119
137        1.576   3.543   0.000   5.119
138        1.576   3.543   0.000   5.119
139        1.576   3.543   0.000   5.119
140        1.576   3.542   0.000   5.118
141        1.576   3.542   0.000   5.118
142        1.576   3.543   0.000   5.119
143        1.576   3.543   0.000   5.119
144        1.576   3.543   0.000   5.119
145        1.576   3.543   0.000   5.119
146        1.576   3.542   0.000   5.118
147        1.576   3.543   0.000   5.119
148        1.576   3.543   0.000   5.119
149        1.576   3.543   0.000   5.119
150        1.576   3.543   0.000   5.119
151        1.576   3.543   0.000   5.119
152        1.576   3.542   0.000   5.118
153        1.576   3.542   0.000   5.118
154        1.576   3.542   0.000   5.118
155        1.576   3.543   0.000   5.119
156        1.576   3.543   0.000   5.119
------------------------------------------------
tot      157.823 301.347 109.379 568.549
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.006  -0.003   0.522   0.514
  2        0.006   0.003  -0.522  -0.514
  3       -0.006  -0.003   0.522   0.513
  4        0.006   0.003  -0.522  -0.513
  5       -0.006  -0.003   0.522   0.513
  6        0.006   0.003  -0.522  -0.513
  7       -0.006  -0.003   0.522   0.513
  8        0.006   0.003  -0.522  -0.513
  9       -0.006  -0.003   0.522   0.514
 10        0.006   0.003  -0.522  -0.514
 11       -0.006  -0.003   0.522   0.513
 12        0.006   0.003  -0.522  -0.513
 13        0.000  -0.000   0.000   0.000
 14       -0.000   0.000   0.000  -0.000
 15        0.000  -0.000   0.000  -0.000
 16       -0.000   0.000   0.000  -0.000
 17        0.000  -0.000   0.000   0.000
 18       -0.000  -0.000   0.000  -0.000
 19       -0.000   0.000   0.000   0.000
 20       -0.000   0.000   0.000  -0.000
 21        0.000  -0.000   0.000   0.000
 22       -0.000  -0.000   0.000  -0.000
 23       -0.000  -0.000   0.000  -0.000
 24       -0.000   0.000   0.000  -0.000
 25        0.000  -0.000   0.000   0.000
 26       -0.000   0.000   0.000  -0.000
 27        0.000   0.000   0.000   0.000
 28        0.000   0.000   0.000   0.000
 29        0.000  -0.000   0.000  -0.000
 30        0.000  -0.000   0.000   0.000
 31       -0.000   0.000   0.000  -0.000
 32        0.000  -0.000   0.000   0.000
 33        0.000  -0.000   0.000   0.000
 34       -0.000   0.000   0.000   0.000
 35        0.000  -0.000   0.000   0.000
 36       -0.000   0.000   0.000  -0.000
 37        0.000   0.000   0.000   0.000
 38       -0.000  -0.000   0.000  -0.000
 39        0.000   0.001   0.000   0.001
 40        0.000   0.000   0.000   0.000
 41        0.000   0.000   0.000   0.000
 42       -0.000  -0.000   0.000  -0.000
 43       -0.000  -0.001   0.000  -0.001
 44       -0.000  -0.000   0.000  -0.000
 45        0.000   0.000   0.000   0.000
 46       -0.000  -0.000   0.000  -0.000
 47        0.000   0.001   0.000   0.001
 48        0.000   0.000   0.000   0.000
 49       -0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51       -0.000  -0.001   0.000  -0.001
 52       -0.000  -0.000   0.000  -0.000
 53        0.000   0.000   0.000   0.000
 54        0.000   0.000   0.000   0.000
 55        0.000   0.001   0.000   0.001
 56        0.000   0.000   0.000   0.000
 57       -0.000  -0.000   0.000  -0.000
 58        0.000   0.000   0.000   0.000
 59       -0.000  -0.001   0.000  -0.001
 60       -0.000  -0.000   0.000  -0.000
 61        0.000   0.000   0.000   0.000
 62        0.000   0.000   0.000   0.000
 63       -0.000  -0.001   0.000  -0.001
 64       -0.000  -0.000   0.000  -0.000
 65        0.000   0.001   0.000   0.001
 66        0.000   0.000   0.000   0.000
 67       -0.000  -0.000   0.000  -0.000
 68        0.000   0.000   0.000   0.000
 69        0.000  -0.000   0.000  -0.000
 70       -0.000  -0.000   0.000  -0.000
 71        0.000   0.001   0.000   0.001
 72        0.000   0.000   0.000   0.000
 73       -0.000  -0.001   0.000  -0.001
 74       -0.000  -0.000   0.000  -0.000
 75       -0.000  -0.000   0.000  -0.000
 76        0.000   0.000   0.000   0.000
 77        0.000   0.001   0.000   0.001
 78        0.000   0.000   0.000   0.000
 79        0.000  -0.000   0.000   0.000
 80       -0.000  -0.000   0.000  -0.000
 81        0.000  -0.000   0.000  -0.000
 82        0.000   0.000   0.000   0.000
 83       -0.000  -0.001   0.000  -0.001
 84       -0.000  -0.000   0.000  -0.000
 85        0.000   0.001   0.000   0.002
 86       -0.000   0.000   0.000   0.000
 87       -0.000  -0.000   0.000  -0.000
 88       -0.000  -0.001   0.000  -0.002
 89        0.000   0.001   0.000   0.002
 90       -0.000  -0.000   0.000  -0.000
 91        0.000   0.000   0.000   0.000
 92       -0.000  -0.001   0.000  -0.002
 93        0.000   0.001   0.000   0.002
 94       -0.000   0.000   0.000  -0.000
 95       -0.000   0.000   0.000   0.000
 96       -0.000  -0.001   0.000  -0.002
 97        0.000   0.001   0.000   0.002
 98       -0.000  -0.001   0.000  -0.002
 99        0.000  -0.000   0.000   0.000
100        0.000  -0.000   0.000  -0.000
101       -0.000  -0.000   0.000  -0.000
102        0.000   0.000   0.000   0.000
103       -0.000  -0.001   0.000  -0.002
104        0.000   0.001   0.000   0.002
105        0.000  -0.000   0.000  -0.000
106        0.000   0.000   0.000   0.000
107        0.000   0.001   0.000   0.002
108       -0.000  -0.001   0.000  -0.002
109        0.004   0.078   0.000   0.083
110       -0.004  -0.079   0.000  -0.083
111        0.004   0.078   0.000   0.083
112       -0.004  -0.078   0.000  -0.082
113        0.004   0.079   0.000   0.083
114       -0.004  -0.078   0.000  -0.082
115        0.004   0.078   0.000   0.082
116       -0.004  -0.078   0.000  -0.083
117        0.004   0.079   0.000   0.083
118       -0.004  -0.078   0.000  -0.082
119        0.004   0.078   0.000   0.082
120       -0.004  -0.078   0.000  -0.082
121        0.004   0.078   0.000   0.082
122       -0.004  -0.079   0.000  -0.083
123       -0.004  -0.078   0.000  -0.082
124        0.004   0.078   0.000   0.082
125        0.004   0.078   0.000   0.082
126       -0.004  -0.078   0.000  -0.082
127       -0.004  -0.078   0.000  -0.082
128        0.004   0.079   0.000   0.083
129       -0.004  -0.078   0.000  -0.083
130        0.004   0.078   0.000   0.082
131        0.004   0.078   0.000   0.082
132       -0.004  -0.079   0.000  -0.083
133       -0.004  -0.078   0.000  -0.083
134        0.004   0.079   0.000   0.083
135       -0.004  -0.078   0.000  -0.082
136        0.004   0.078   0.000   0.082
137       -0.004  -0.079   0.000  -0.083
138        0.004   0.078   0.000   0.082
139       -0.004  -0.078   0.000  -0.082
140        0.004   0.078   0.000   0.083
141       -0.004  -0.079   0.000  -0.083
142        0.004   0.078   0.000   0.082
143       -0.004  -0.078   0.000  -0.082
144        0.004   0.078   0.000   0.082
145       -0.004  -0.078   0.000  -0.082
146        0.004   0.079   0.000   0.083
147        0.004   0.078   0.000   0.082
148       -0.004  -0.078   0.000  -0.082
149       -0.004  -0.078   0.000  -0.082
150        0.004   0.078   0.000   0.082
151        0.004   0.078   0.000   0.082
152       -0.004  -0.079   0.000  -0.083
153        0.004   0.078   0.000   0.083
154       -0.004  -0.078   0.000  -0.082
155       -0.004  -0.078   0.000  -0.083
156        0.004   0.079   0.000   0.083
------------------------------------------------
tot       -0.000  -0.000   0.000   0.000
 
    FORLOC:  cpu time    0.1595: real time    0.1595
    FORNL :  cpu time    5.7181: real time    5.7197
    STRESS:  cpu time    7.2098: real time    7.2131
    FORCOR:  cpu time    0.7097: real time    0.7101
    OFIELD:  cpu time    0.0017: real time    0.0017

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -9.43795

 E6    (eV) :    -6.4826
 E8    (eV) :    -2.9554
 % E8        : 31.31
    FORVDW:  cpu time    1.1437: real time    1.1442

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   543.88307   543.88307   543.88307
  Ewald   10703.02851 10722.54097 10635.14770   -34.84518   -66.33936   -49.08257
  Hartree 25237.14773 25256.71855 25182.08848   -27.95179   -55.42617   -43.27981
  E(xc)   -3359.77465 -3359.77883 -3359.82986    -0.02760    -0.04068    -0.02347
  Local  -44924.02926-44963.41509-44801.52809    62.57277   121.51852    92.37844
  n-local -1702.45909 -1702.42230 -1702.44448    -0.00861    -0.03347    -0.01004
  augment  1436.43670  1436.41277  1436.54315     0.06269     0.11517     0.06704
  Kinetic 12070.80245 12071.04282 12071.24250     0.19633     0.21009     0.03080
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.51057    -5.51357    -5.50725     0.00239     0.00567     0.00341
  -------------------------------------------------------------------------------------
  Total      -0.47513    -0.53162    -0.40478     0.00101     0.00978     0.08380
  in kB      -0.16411    -0.18362    -0.13981     0.00035     0.00338     0.02894
  external pressure =       -0.16 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     4638.64
      direct lattice vectors                 reciprocal lattice vectors
    -5.390131182-15.293762861 -9.313154355     0.000001518 -0.065386875  0.000000342
   -16.216310481 -0.000425193 -9.325706910    -0.061672235  0.021730080  0.000009315
    -0.002859776 -0.000097880-18.705431171     0.030746314  0.021721483 -0.053465223

  length of vectors
    18.699934242 18.706617417 18.705431390     0.065386875  0.065388539  0.065388751


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.479E+03 -.677E+03 -.477E+00   -.477E+03 0.674E+03 0.471E+00   -.198E+01 0.280E+01 0.816E-02
   -.479E+03 0.676E+03 0.396E+00   0.477E+03 -.674E+03 -.390E+00   0.198E+01 -.280E+01 -.713E-02
   0.270E+01 0.319E+01 0.830E+03   -.268E+01 -.317E+01 -.827E+03   -.169E-01 -.268E-01 -.342E+01
   -.267E+01 -.320E+01 -.830E+03   0.265E+01 0.317E+01 0.826E+03   0.168E-01 0.268E-01 0.342E+01
   0.718E+03 0.298E+01 0.416E+03   -.715E+03 -.295E+01 -.414E+03   -.296E+01 -.241E-01 -.172E+01
   -.718E+03 -.302E+01 -.416E+03   0.715E+03 0.300E+01 0.414E+03   0.296E+01 0.242E-01 0.172E+01
   0.239E+03 0.676E+03 -.415E+03   -.238E+03 -.674E+03 0.413E+03   -.992E+00 -.280E+01 0.171E+01
   -.239E+03 -.676E+03 0.415E+03   0.238E+03 0.674E+03 -.413E+03   0.992E+00 0.280E+01 -.171E+01
   0.718E+03 -.147E+00 -.415E+03   -.715E+03 0.145E+00 0.414E+03   -.296E+01 0.251E-02 0.171E+01
   -.718E+03 0.153E+00 0.415E+03   0.715E+03 -.151E+00 -.414E+03   0.296E+01 -.149E-02 -.171E+01
   -.241E+03 -.677E+03 -.416E+03   0.240E+03 0.674E+03 0.415E+03   0.994E+00 0.279E+01 0.173E+01
   0.241E+03 0.676E+03 0.416E+03   -.240E+03 -.674E+03 -.415E+03   -.994E+00 -.278E+01 -.173E+01
   -.801E+02 0.335E+02 -.878E+01   0.851E+02 -.364E+02 0.106E+02   -.497E+01 0.288E+01 -.183E+01
   0.532E+01 -.866E+02 0.916E+01   -.639E+01 0.922E+02 -.110E+02   0.107E+01 -.564E+01 0.184E+01
   0.322E+02 0.335E+02 -.738E+02   -.331E+02 -.364E+02 0.790E+02   0.879E+00 0.288E+01 -.522E+01
   0.428E+02 0.187E+02 0.739E+02   -.458E+02 -.186E+02 -.791E+02   0.302E+01 -.150E+00 0.522E+01
   -.852E+02 0.195E+02 -.308E-01   0.912E+02 -.193E+02 0.255E-01   -.603E+01 -.112E+00 0.405E-02
   0.482E+02 0.341E+02 0.646E+02   -.522E+02 -.370E+02 -.679E+02   0.409E+01 0.289E+01 0.335E+01
   -.999E+01 -.868E+02 -.733E-01   0.121E+02 0.924E+02 0.635E-01   -.212E+01 -.564E+01 0.112E-01
   0.478E+02 0.337E+02 -.648E+02   -.519E+02 -.366E+02 0.682E+02   0.407E+01 0.288E+01 -.339E+01
   -.800E+02 0.337E+02 0.902E+01   0.850E+02 -.366E+02 -.108E+02   -.497E+01 0.288E+01 0.183E+01
   0.424E+02 0.193E+02 -.739E+02   -.454E+02 -.192E+02 0.791E+02   0.301E+01 -.120E+00 -.522E+01
   0.322E+02 0.341E+02 0.739E+02   -.331E+02 -.370E+02 -.791E+02   0.874E+00 0.289E+01 0.522E+01
   0.500E+01 -.867E+02 -.879E+01   -.606E+01 0.924E+02 0.106E+02   0.106E+01 -.564E+01 -.183E+01
   -.500E+01 0.867E+02 0.879E+01   0.607E+01 -.924E+02 -.106E+02   -.106E+01 0.564E+01 0.183E+01
   0.800E+02 -.337E+02 -.901E+01   -.850E+02 0.366E+02 0.108E+02   0.497E+01 -.288E+01 -.183E+01
   -.424E+02 -.193E+02 0.739E+02   0.454E+02 0.192E+02 -.791E+02   -.301E+01 0.120E+00 0.522E+01
   -.322E+02 -.341E+02 -.739E+02   0.331E+02 0.370E+02 0.791E+02   -.874E+00 -.289E+01 -.521E+01
   0.999E+01 0.868E+02 0.735E-01   -.121E+02 -.924E+02 -.617E-01   0.212E+01 0.564E+01 -.136E-01
   -.481E+02 -.341E+02 -.646E+02   0.522E+02 0.370E+02 0.679E+02   -.409E+01 -.289E+01 -.335E+01
   0.852E+02 -.195E+02 0.327E-01   -.912E+02 0.193E+02 -.266E-01   0.603E+01 0.113E+00 -.518E-02
   -.478E+02 -.337E+02 0.648E+02   0.519E+02 0.366E+02 -.682E+02   -.407E+01 -.288E+01 0.339E+01
   -.532E+01 0.866E+02 -.916E+01   0.639E+01 -.922E+02 0.110E+02   -.107E+01 0.564E+01 -.185E+01
   -.322E+02 -.335E+02 0.738E+02   0.331E+02 0.364E+02 -.790E+02   -.878E+00 -.288E+01 0.522E+01
   -.428E+02 -.187E+02 -.739E+02   0.458E+02 0.186E+02 0.791E+02   -.302E+01 0.150E+00 -.522E+01
   0.801E+02 -.335E+02 0.878E+01   -.851E+02 0.364E+02 -.106E+02   0.497E+01 -.288E+01 0.183E+01
   -.336E+02 -.240E+02 0.883E+02   0.333E+02 0.237E+02 -.888E+02   0.397E+00 0.282E+00 0.566E+00
   0.844E+02 0.596E+02 0.193E+03   -.878E+02 -.619E+02 -.197E+03   0.333E+01 0.236E+01 0.341E+01
   -.331E+02 -.233E+02 -.866E+02   0.327E+02 0.230E+02 0.872E+02   0.400E+00 0.286E+00 -.557E+00
   0.851E+02 0.606E+02 -.192E+03   -.885E+02 -.630E+02 0.196E+03   0.333E+01 0.236E+01 -.340E+01
   0.843E+02 -.479E+02 0.851E+00   -.842E+02 0.487E+02 -.848E+00   -.673E-01 -.742E+00 0.854E-02
   0.266E+02 -.217E+03 0.162E+01   -.253E+02 0.223E+03 -.164E+01   -.133E+01 -.515E+01 0.242E-01
   -.172E+02 0.947E+02 0.471E+00   0.179E+02 -.949E+02 -.477E+00   -.725E+00 0.184E+00 0.120E-03
   -.196E+03 0.963E+02 0.949E+00   0.202E+03 -.967E+02 -.956E+00   -.530E+01 0.446E+00 0.174E-01
   0.902E+01 0.950E+02 -.147E+02   -.939E+01 -.952E+02 0.153E+02   0.361E+00 0.184E+00 -.630E+00
   0.985E+02 0.969E+02 -.170E+03   -.101E+03 -.973E+02 0.174E+03   0.266E+01 0.444E+00 -.459E+01
   -.411E+02 -.478E+02 0.732E+02   0.410E+02 0.486E+02 -.731E+02   0.364E-01 -.745E+00 -.563E-01
   -.117E+02 -.217E+03 0.235E+02   0.111E+02 0.222E+03 -.223E+02   0.689E+00 -.515E+01 -.115E+01
   0.936E+02 -.241E+02 0.147E+02   -.939E+02 0.239E+02 -.153E+02   0.293E+00 0.276E+00 0.628E+00
   0.126E+03 0.595E+02 0.170E+03   -.127E+03 -.618E+02 -.174E+03   0.131E+01 0.235E+01 0.459E+01
   -.584E+02 -.232E+02 -.717E+02   0.591E+02 0.229E+02 0.716E+02   -.683E+00 0.286E+00 0.693E-01
   -.209E+03 0.608E+02 -.215E+02   0.213E+03 -.631E+02 0.203E+02   -.461E+01 0.236E+01 0.119E+01
   -.416E+02 -.476E+02 -.718E+02   0.415E+02 0.483E+02 0.717E+02   0.405E-01 -.742E+00 0.731E-01
   -.126E+02 -.217E+03 -.215E+02   0.119E+02 0.222E+03 0.203E+02   0.692E+00 -.513E+01 0.120E+01
   0.857E+01 0.963E+02 0.147E+02   -.893E+01 -.965E+02 -.153E+02   0.362E+00 0.185E+00 0.628E+00
   0.981E+02 0.990E+02 0.169E+03   -.101E+03 -.995E+02 -.174E+03   0.266E+01 0.439E+00 0.459E+01
   0.933E+02 -.232E+02 -.145E+02   -.937E+02 0.229E+02 0.152E+02   0.300E+00 0.279E+00 -.625E+00
   0.125E+03 0.607E+02 -.169E+03   -.126E+03 -.631E+02 0.174E+03   0.131E+01 0.235E+01 -.459E+01
   -.587E+02 -.229E+02 0.729E+02   0.594E+02 0.226E+02 -.729E+02   -.693E+00 0.280E+00 -.590E-01
   -.209E+03 0.612E+02 0.229E+02   0.213E+03 -.635E+02 -.217E+02   -.463E+01 0.236E+01 -.116E+01
   0.337E+02 0.240E+02 -.883E+02   -.333E+02 -.237E+02 0.889E+02   -.398E+00 -.279E+00 -.570E+00
   -.845E+02 -.595E+02 -.193E+03   0.878E+02 0.619E+02 0.197E+03   -.334E+01 -.236E+01 -.341E+01
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 -----------------------------------------------------------------------------------------------
   -.512E-01 -.547E-01 0.246E-01   -.739E-12 0.205E-11 -.182E-11   0.516E-01 0.549E-01 -.246E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -11.51545     -6.64490    -28.02451        -0.011796      0.016756      0.001554
    -10.09401     -8.64821     -9.31984         0.011797     -0.017423     -0.001524
     -0.00501     -0.00329    -10.58101         0.000805      0.000212     -0.018982
    -21.60441    -15.28983    -26.76400        -0.000874     -0.000023      0.019163
     -9.17107     -0.00324     -5.27797        -0.017043      0.000072     -0.008969
    -12.43832    -15.28971    -32.06640         0.017379     -0.000757      0.008922
     -3.05025     -8.64819    -13.39447        -0.006620     -0.016902      0.010323
    -18.55911     -6.64553    -23.94963         0.006396      0.017151     -0.009922
    -14.56217    -15.29334    -22.71406        -0.018294      0.000655      0.010585
    -12.43736    -15.29387    -23.94348         0.017975      0.000220     -0.011027
    -18.55818     -6.64518    -32.07234         0.004808      0.016555      0.008324
     -3.05119     -8.64742     -5.27179        -0.005210     -0.016203     -0.008731
    -12.13220    -11.22504    -12.06603        -0.001133     -0.000181      0.000286
    -14.62996     -7.71636    -25.28409        -0.000563     -0.000665      0.000473
     -4.42136    -11.22340    -16.53061         0.000500     -0.000559      0.000287
    -12.06063     -0.41971    -20.84496         0.000024     -0.000463      0.000670
     -8.32711     -0.43520    -18.69305        -0.004274      0.001696     -0.001235
    -15.87216    -11.23335    -14.20669         0.001129     -0.000163      0.000921
     -3.18462     -7.70511    -18.68958        -0.000074     -0.005879      0.001401
    -15.86946    -11.23346    -23.12386        -0.000308      0.001317     -0.001073
    -12.13813    -11.23240    -25.27966        -0.002931      0.002101      0.000003
    -12.05701     -0.43211    -16.53565        -0.000328      0.001376     -0.001765
     -4.41871    -11.22941    -20.83997         0.001464     -0.002538      0.000377
    -14.62199     -7.70809    -12.06698         0.000679     -0.002116      0.001288
     -6.98738     -7.58473    -25.27754        -0.000702      0.002353     -0.000995
     -9.47122     -4.06086    -12.06487         0.003681     -0.002382     -0.000315
     -9.55263    -14.86108    -20.80892        -0.000411     -0.001453      0.003185
    -17.19053     -4.06297    -16.50481        -0.001784      0.000615     -0.001973
    -18.42475     -7.58789    -18.65403        -0.001876      0.000214     -0.001760
     -5.73751     -4.05955    -23.13755        -0.002326     -0.000260     -0.002111
    -13.28224    -14.85805    -18.65107         0.002034     -0.001429      0.000904
     -5.73981     -4.06018    -14.22055         0.000899     -0.001421      0.000870
     -6.97954     -7.57704    -12.06024         0.000264     -0.000317      0.000250
    -17.18827     -4.07025    -20.81419        -0.000840     -0.000749      0.001514
     -9.54854    -14.87336    -16.49964        -0.000615      0.000588     -0.001037
     -9.47738     -4.06793    -25.27850        -0.000245      0.000929     -0.001190
    -13.26345     -9.38627    -11.99453        -0.008740     -0.007195     -0.006787
    -12.30458     -8.70758    -11.06831        -0.001310     -0.007735     -0.005376
    -13.27169     -9.39474    -25.35549        -0.010293      0.000502      0.005207
    -12.31347     -8.71604    -26.28345        -0.005972     -0.003707      0.008984
     -4.49063    -11.36550    -18.68498         0.003275      0.011923      0.011372
     -4.90463    -12.80292    -18.68141         0.001406      0.006218      0.006656
    -12.21329     -0.44639    -18.69013         0.008462      0.002547     -0.006138
    -13.70652     -0.36000    -18.68802         0.007575     -0.005704      0.009690
    -10.11675     -0.44811    -19.90274        -0.012469      0.002375      0.003044
     -9.37042     -0.36284    -21.19615         0.007059     -0.005219      0.015014
    -13.96651    -11.36795    -13.19758        -0.003708      0.006960      0.003829
    -13.75619    -12.80461    -13.55678         0.011727      0.009149      0.007048
     -3.79728     -9.38376    -17.47559        -0.005593     -0.015991     -0.001481
     -3.46915     -8.70616    -16.18240        -0.000382      0.000526     -0.011500
    -15.36981     -9.39529    -24.14335         0.006692     -0.001457     -0.004564
    -16.65239     -8.71705    -23.77602         0.008511     -0.001534      0.001171
    -13.96876    -11.37195    -24.14121        -0.004949      0.007770     -0.000703
    -13.75510    -12.80636    -23.77172         0.001031      0.010145     -0.000415
    -10.11465     -0.45501    -17.48051        -0.007881      0.001997     -0.008698
     -9.36666     -0.37401    -16.18746        -0.005334     -0.002398     -0.008387
     -3.79560     -9.38786    -19.89813         0.000395     -0.009381      0.009839
     -3.46565     -8.71272    -21.19163         0.000142      0.006770      0.015775
    -15.36577     -9.39137    -13.19774         0.004435     -0.010630      0.001905
    -16.65093     -8.71612    -13.55760         0.011957      0.005923      0.005474
     -8.34602     -5.90674    -25.34982         0.005169      0.010142      0.003300
     -9.30487     -6.58536    -26.27617         0.008102     -0.003444      0.008131
     -8.33776     -5.89857    -11.98888         0.012650     -0.001861     -0.006761
     -9.29598     -6.57722    -11.06100         0.007727     -0.002032     -0.007065
     -9.39609    -14.84675    -18.65444        -0.011605     -0.001801      0.004809
     -7.90291    -14.93300    -18.65672        -0.006666      0.003308     -0.012831
    -17.11874     -3.92770    -18.65984        -0.002979     -0.010956     -0.010963
    -16.70467     -2.49020    -18.66366        -0.003210     -0.008631     -0.007757
    -17.81393     -5.90471    -17.44604        -0.001431     -0.002155     -0.014020
    -18.14370     -6.57974    -16.15247         0.001017      0.000219     -0.010917
     -6.24365     -5.90143    -24.14654        -0.009046      0.003697     -0.008639
     -4.95852     -6.57676    -23.78686        -0.012099     -0.002018     -0.000521
    -11.49487    -14.83808    -19.86389         0.004836     -0.003069      0.011044
    -12.24297    -14.91924    -21.15687         0.001781      0.001535      0.011428
     -7.64056     -3.92153    -13.20336         0.007687     -0.007800      0.000888
     -7.85400     -2.48702    -13.57282        -0.004787     -0.011399      0.001928
     -6.23952     -5.89828    -13.20093        -0.007856      0.001402      0.004797
     -4.95696     -6.57657    -13.56816        -0.007986      0.000378     -0.000834
    -17.81207     -5.90967    -19.86870         0.001650      0.006764      0.007770
    -18.14028     -6.58766    -21.16160         0.001685      0.006461      0.006045
    -11.49249    -14.84505    -17.44158         0.007356     -0.001184     -0.006759
    -12.23882    -14.93015    -16.14817        -0.003758      0.003154     -0.012530
     -7.64301     -3.92504    -24.14682        -0.004164     -0.006841     -0.009707
     -7.85342     -2.48838    -23.78779        -0.000821     -0.008236      0.001427
    -13.02977    -10.70619    -12.39608         0.000475      0.011077     -0.002963
    -14.43786     -8.73442    -24.95176         0.007103     -0.011206      0.007476
     -4.26186    -10.70391    -17.47313         0.002539      0.013196     -0.009707
    -11.51611     -0.44594    -19.90336         0.009652     -0.004905      0.012680
     -9.41506     -0.45448    -18.69232        -0.001149     -0.006329      0.008460
    -15.13444    -10.71130    -13.60085         0.010969      0.012238      0.003912
     -3.56580     -8.72431    -18.68770        -0.004052      0.002687     -0.001889
    -15.13553    -10.71356    -23.73617         0.013265      0.005499     -0.003207
    -13.03547    -10.71298    -24.94946        -0.003252      0.004058      0.006760
    -11.51398     -0.45278    -17.47823         0.011154     -0.005682     -0.001636
     -4.26015    -10.70797    -19.89833        -0.000476      0.016044      0.006277
    -14.43056     -8.72726    -12.39634         0.006972     -0.004596     -0.005652
     -7.17890     -6.56560    -24.94808        -0.002130      0.004731      0.008850
     -8.57388     -4.58036    -12.39503         0.002173     -0.003006     -0.006892
    -10.09559    -14.84042    -19.86624        -0.007512      0.006664     -0.000670
    -17.34918     -4.58491    -17.44624         0.002484     -0.005556     -0.006649
    -18.04362     -6.56887    -18.65632         0.007709      0.009612      0.001675
     -6.47516     -4.58163    -23.74355        -0.006402     -0.008987      0.000868
    -12.19436    -14.83866    -18.65199         0.005196      0.006137     -0.007087
     -6.47373     -4.58007    -13.60824        -0.016101     -0.002376      0.003340
     -7.17161     -6.55900    -12.39255        -0.006590      0.011879     -0.007860
    -17.34768     -4.58962    -19.87151         0.001196     -0.004745      0.009295
    -10.09323    -14.84716    -17.44117        -0.004654      0.004540     -0.010774
     -8.57985     -4.58676    -24.94851         0.007224     -0.010956      0.009353
    -12.60317     -7.52097    -10.69829         0.005150     -0.000395     -0.001073
    -11.29291     -9.39147    -26.65298        -0.000994      0.007680     -0.000852
     -5.05076    -13.36391    -19.82057        -0.003258     -0.000164      0.003381
    -14.27767     -0.30884    -17.54543        -0.002831     -0.000823     -0.004870
    -10.07115     -0.31691    -22.26408         0.001708     -0.002363     -0.002579
    -12.69378    -13.35879    -13.11089        -0.006751      0.000442     -0.006031
     -3.65633     -9.38228    -15.11382        -0.000513      0.002930      0.000056
    -16.82361     -7.52989    -24.21836        -0.004993     -0.004094      0.004178
    -14.66779    -13.36266    -23.07043         0.006140     -0.002795     -0.000680
     -8.09134     -0.32680    -16.26193        -0.003301     -0.001707      0.003556
     -2.99268     -7.52723    -21.11696        -0.005914     -0.008744     -0.003601
    -17.48291     -9.39251    -14.25331         0.004155      0.002922     -0.000762
    -10.32532     -5.90963    -26.64503        -0.002343     -0.003232     -0.001763
     -8.99786     -7.76454    -10.69234        -0.007070      0.007487     -0.000062
     -7.32625    -14.97923    -17.51700         0.001621      0.002623      0.000578
    -16.56342     -1.93568    -19.80690         0.003130      0.000119      0.006170
    -17.95578     -5.90304    -15.08449         0.001739     -0.004530     -0.003486
     -4.78833     -7.76281    -24.23254         0.002084      0.002000      0.002958
    -11.54282    -14.96743    -22.22525        -0.003470      0.002866     -0.001472
     -8.91677     -1.93026    -13.13116         0.007776      0.000171     -0.006015
     -4.12783     -5.90117    -14.26866         0.000873     -0.006212      0.001451
    -18.61126     -7.77369    -21.08692         0.003305     -0.000794     -0.004963
    -13.51411    -14.98095    -16.22261         0.005361      0.001711      0.006230
     -6.93918     -1.92790    -23.09212        -0.006473     -0.002174     -0.000988
     -9.00613     -7.77209    -26.64616        -0.006728      0.005800      0.001412
    -10.31637     -5.90175    -10.69133        -0.001863     -0.005199      0.001877
    -16.55821     -1.92924    -17.52454         0.003457      0.000439     -0.002966
     -7.33176    -14.98398    -19.79937         0.001815      0.001740      0.006495
    -11.53803    -14.97617    -15.08022        -0.003607      0.003246      0.000638
     -8.91564     -1.93417    -24.23358         0.000002      0.002080      0.002282
    -17.95328     -5.91145    -22.23027         0.000576     -0.005441      0.001585
     -4.78570     -7.76371    -13.12574         0.004358      0.004519     -0.004065
     -6.94114     -1.93065    -14.27377        -0.005496      0.002450      0.000389
    -13.51832    -14.96698    -21.08227         0.006125      0.002415     -0.003786
    -18.61611     -7.76533    -16.22696         0.003780      0.002901      0.003238
     -4.12683     -5.90061    -23.09052        -0.003375     -0.003051     -0.000288
    -11.28419     -9.38361    -10.69924        -0.002906      0.007764     -0.000547
    -12.61177     -7.52889    -26.65219         0.007300     -0.003228     -0.001694
    -14.28318     -0.31417    -19.82781        -0.000044     -0.002167      0.001655
     -5.04635    -13.35740    -17.53822        -0.002896     -0.001081     -0.005368
     -3.65405     -9.38910    -22.25962        -0.002063      0.002680      0.000428
    -16.82097     -7.52985    -13.11222        -0.001266     -0.005014     -0.005167
    -10.06690     -0.32559    -15.11906         0.005276     -0.002530     -0.001398
    -12.69254    -13.36317    -24.21365        -0.005452     -0.001875      0.005099
    -17.48152     -9.39251    -23.07554        -0.000628      0.006817     -0.002111
     -2.99809     -7.52004    -16.25706        -0.004216     -0.003309      0.005957
     -8.09510     -0.31209    -21.12169        -0.006719     -0.000808     -0.006126
    -14.67040    -13.36506    -14.25222         0.002769     -0.000504     -0.002769
 -----------------------------------------------------------------------------------
    total drift:                                0.000330      0.000184      0.000040


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1115.15089525 eV

  energy  without entropy=    -1115.15089525  energy(sigma->0) =    -1115.15089525
 


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


    POTLOK:  cpu time    0.6778: real time    0.6780


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


 stress matrix after NEB project (eV)
     -0.47513      0.00101      0.08380
      0.00101     -0.53162      0.00978
      0.08380      0.00978     -0.40478
  FORCES: max atom, RMS     0.021146    0.010857
  FORCE total and by dimension    0.135602    0.019163
  Stress total and by dimension    0.828524    0.531617
 writing wavefunctions
     LOOP+:  cpu time   77.2175: real time   77.3780
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.366   0.365   9.115   9.846
  2        0.366   0.365   9.115   9.846
  3        0.366   0.366   9.115   9.847
  4        0.366   0.366   9.115   9.847
  5        0.366   0.366   9.115   9.848
  6        0.366   0.366   9.115   9.848
  7        0.366   0.365   9.115   9.845
  8        0.366   0.365   9.115   9.845
  9        0.366   0.365   9.115   9.846
 10        0.366   0.365   9.115   9.846
 11        0.366   0.366   9.115   9.848
 12        0.366   0.366   9.115   9.848
 13        0.636   0.049   0.000   0.685
 14        0.636   0.049   0.000   0.685
 15        0.636   0.049   0.000   0.685
 16        0.636   0.049   0.000   0.685
 17        0.636   0.049   0.000   0.685
 18        0.636   0.049   0.000   0.685
 19        0.636   0.049   0.000   0.685
 20        0.636   0.049   0.000   0.685
 21        0.636   0.049   0.000   0.685
 22        0.636   0.049   0.000   0.685
 23        0.636   0.049   0.000   0.685
 24        0.636   0.049   0.000   0.685
 25        0.636   0.049   0.000   0.685
 26        0.636   0.049   0.000   0.685
 27        0.636   0.049   0.000   0.685
 28        0.636   0.049   0.000   0.685
 29        0.636   0.049   0.000   0.685
 30        0.636   0.049   0.000   0.685
 31        0.636   0.049   0.000   0.685
 32        0.636   0.049   0.000   0.685
 33        0.636   0.049   0.000   0.685
 34        0.636   0.049   0.000   0.685
 35        0.636   0.049   0.000   0.685
 36        0.636   0.049   0.000   0.685
 37        0.866   1.779   0.000   2.644
 38        0.863   1.701   0.000   2.564
 39        0.865   1.778   0.000   2.643
 40        0.863   1.700   0.000   2.563
 41        0.866   1.779   0.000   2.644
 42        0.863   1.701   0.000   2.564
 43        0.866   1.779   0.000   2.644
 44        0.863   1.701   0.000   2.564
 45        0.866   1.779   0.000   2.644
 46        0.863   1.701   0.000   2.564
 47        0.866   1.779   0.000   2.644
 48        0.863   1.701   0.000   2.564
 49        0.865   1.778   0.000   2.644
 50        0.863   1.701   0.000   2.563
 51        0.865   1.778   0.000   2.643
 52        0.863   1.700   0.000   2.563
 53        0.865   1.778   0.000   2.643
 54        0.863   1.700   0.000   2.563
 55        0.866   1.779   0.000   2.644
 56        0.863   1.701   0.000   2.564
 57        0.866   1.778   0.000   2.644
 58        0.863   1.701   0.000   2.564
 59        0.866   1.779   0.000   2.644
 60        0.863   1.701   0.000   2.564
 61        0.866   1.779   0.000   2.644
 62        0.863   1.701   0.000   2.564
 63        0.865   1.778   0.000   2.643
 64        0.863   1.700   0.000   2.563
 65        0.866   1.779   0.000   2.644
 66        0.863   1.701   0.000   2.564
 67        0.866   1.779   0.000   2.644
 68        0.863   1.701   0.000   2.564
 69        0.866   1.779   0.000   2.644
 70        0.863   1.701   0.000   2.564
 71        0.866   1.779   0.000   2.644
 72        0.863   1.701   0.000   2.564
 73        0.866   1.779   0.000   2.644
 74        0.863   1.701   0.000   2.564
 75        0.865   1.778   0.000   2.643
 76        0.863   1.700   0.000   2.563
 77        0.865   1.778   0.000   2.643
 78        0.863   1.700   0.000   2.563
 79        0.865   1.778   0.000   2.644
 80        0.863   1.701   0.000   2.563
 81        0.866   1.779   0.000   2.645
 82        0.863   1.701   0.000   2.564
 83        0.866   1.779   0.000   2.644
 84        0.863   1.701   0.000   2.564
 85        0.876   1.760   0.000   2.636
 86        0.876   1.760   0.000   2.636
 87        0.876   1.760   0.000   2.636
 88        0.876   1.760   0.000   2.636
 89        0.876   1.760   0.000   2.637
 90        0.876   1.760   0.000   2.636
 91        0.876   1.760   0.000   2.636
 92        0.876   1.760   0.000   2.636
 93        0.876   1.760   0.000   2.636
 94        0.876   1.760   0.000   2.636
 95        0.876   1.760   0.000   2.636
 96        0.876   1.760   0.000   2.636
 97        0.876   1.760   0.000   2.636
 98        0.876   1.760   0.000   2.636
 99        0.876   1.760   0.000   2.636
100        0.876   1.760   0.000   2.636
101        0.876   1.760   0.000   2.636
102        0.876   1.760   0.000   2.636
103        0.876   1.760   0.000   2.636
104        0.876   1.760   0.000   2.636
105        0.876   1.760   0.000   2.636
106        0.876   1.760   0.000   2.636
107        0.876   1.760   0.000   2.636
108        0.876   1.760   0.000   2.636
109        1.576   3.543   0.000   5.119
110        1.576   3.542   0.000   5.118
111        1.576   3.543   0.000   5.119
112        1.576   3.543   0.000   5.119
113        1.576   3.543   0.000   5.119
114        1.576   3.543   0.000   5.119
115        1.576   3.543   0.000   5.119
116        1.576   3.542   0.000   5.118
117        1.576   3.542   0.000   5.118
118        1.576   3.543   0.000   5.119
119        1.576   3.543   0.000   5.119
120        1.576   3.543   0.000   5.119
121        1.576   3.543   0.000   5.119
122        1.576   3.542   0.000   5.118
123        1.576   3.543   0.000   5.119
124        1.576   3.543   0.000   5.119
125        1.576   3.543   0.000   5.119
126        1.576   3.543   0.000   5.119
127        1.576   3.543   0.000   5.119
128        1.576   3.542   0.000   5.118
129        1.576   3.542   0.000   5.118
130        1.576   3.543   0.000   5.119
131        1.576   3.543   0.000   5.119
132        1.576   3.543   0.000   5.119
133        1.576   3.543   0.000   5.119
134        1.576   3.542   0.000   5.118
135        1.576   3.543   0.000   5.119
136        1.576   3.543   0.000   5.119
137        1.576   3.543   0.000   5.119
138        1.576   3.543   0.000   5.119
139        1.576   3.543   0.000   5.119
140        1.576   3.542   0.000   5.118
141        1.576   3.542   0.000   5.118
142        1.576   3.543   0.000   5.119
143        1.576   3.543   0.000   5.119
144        1.576   3.543   0.000   5.119
145        1.576   3.543   0.000   5.119
146        1.576   3.542   0.000   5.118
147        1.576   3.543   0.000   5.119
148        1.576   3.543   0.000   5.119
149        1.576   3.543   0.000   5.119
150        1.576   3.543   0.000   5.119
151        1.576   3.543   0.000   5.119
152        1.576   3.542   0.000   5.118
153        1.576   3.542   0.000   5.118
154        1.576   3.542   0.000   5.118
155        1.576   3.543   0.000   5.119
156        1.576   3.543   0.000   5.119
------------------------------------------------
tot      157.823 301.347 109.379 568.549
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.006  -0.003   0.522   0.514
  2        0.006   0.003  -0.522  -0.514
  3       -0.006  -0.003   0.522   0.513
  4        0.006   0.003  -0.522  -0.513
  5       -0.006  -0.003   0.522   0.513
  6        0.006   0.003  -0.522  -0.513
  7       -0.006  -0.003   0.522   0.513
  8        0.006   0.003  -0.522  -0.513
  9       -0.006  -0.003   0.522   0.514
 10        0.006   0.003  -0.522  -0.514
 11       -0.006  -0.003   0.522   0.513
 12        0.006   0.003  -0.522  -0.513
 13        0.000  -0.000   0.000   0.000
 14       -0.000   0.000   0.000  -0.000
 15        0.000  -0.000   0.000  -0.000
 16       -0.000   0.000   0.000  -0.000
 17        0.000  -0.000   0.000   0.000
 18       -0.000  -0.000   0.000  -0.000
 19       -0.000   0.000   0.000   0.000
 20       -0.000   0.000   0.000  -0.000
 21        0.000  -0.000   0.000   0.000
 22       -0.000  -0.000   0.000  -0.000
 23       -0.000  -0.000   0.000  -0.000
 24       -0.000   0.000   0.000  -0.000
 25        0.000  -0.000   0.000   0.000
 26       -0.000   0.000   0.000  -0.000
 27        0.000   0.000   0.000   0.000
 28        0.000   0.000   0.000   0.000
 29        0.000  -0.000   0.000  -0.000
 30        0.000  -0.000   0.000   0.000
 31       -0.000   0.000   0.000  -0.000
 32        0.000  -0.000   0.000   0.000
 33        0.000  -0.000   0.000   0.000
 34       -0.000   0.000   0.000   0.000
 35        0.000  -0.000   0.000   0.000
 36       -0.000   0.000   0.000  -0.000
 37        0.000   0.000   0.000   0.000
 38       -0.000  -0.000   0.000  -0.000
 39        0.000   0.001   0.000   0.001
 40        0.000   0.000   0.000   0.000
 41        0.000   0.000   0.000   0.000
 42       -0.000  -0.000   0.000  -0.000
 43       -0.000  -0.001   0.000  -0.001
 44       -0.000  -0.000   0.000  -0.000
 45        0.000   0.000   0.000   0.000
 46       -0.000  -0.000   0.000  -0.000
 47        0.000   0.001   0.000   0.001
 48        0.000   0.000   0.000   0.000
 49       -0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51       -0.000  -0.001   0.000  -0.001
 52       -0.000  -0.000   0.000  -0.000
 53        0.000   0.000   0.000   0.000
 54        0.000   0.000   0.000   0.000
 55        0.000   0.001   0.000   0.001
 56        0.000   0.000   0.000   0.000
 57       -0.000  -0.000   0.000  -0.000
 58        0.000   0.000   0.000   0.000
 59       -0.000  -0.001   0.000  -0.001
 60       -0.000  -0.000   0.000  -0.000
 61        0.000   0.000   0.000   0.000
 62        0.000   0.000   0.000   0.000
 63       -0.000  -0.001   0.000  -0.001
 64       -0.000  -0.000   0.000  -0.000
 65        0.000   0.001   0.000   0.001
 66        0.000   0.000   0.000   0.000
 67       -0.000  -0.000   0.000  -0.000
 68        0.000   0.000   0.000   0.000
 69        0.000  -0.000   0.000  -0.000
 70       -0.000  -0.000   0.000  -0.000
 71        0.000   0.001   0.000   0.001
 72        0.000   0.000   0.000   0.000
 73       -0.000  -0.001   0.000  -0.001
 74       -0.000  -0.000   0.000  -0.000
 75       -0.000  -0.000   0.000  -0.000
 76        0.000   0.000   0.000   0.000
 77        0.000   0.001   0.000   0.001
 78        0.000   0.000   0.000   0.000
 79        0.000  -0.000   0.000   0.000
 80       -0.000  -0.000   0.000  -0.000
 81        0.000  -0.000   0.000  -0.000
 82        0.000   0.000   0.000   0.000
 83       -0.000  -0.001   0.000  -0.001
 84       -0.000  -0.000   0.000  -0.000
 85        0.000   0.001   0.000   0.002
 86       -0.000   0.000   0.000   0.000
 87       -0.000  -0.000   0.000  -0.000
 88       -0.000  -0.001   0.000  -0.002
 89        0.000   0.001   0.000   0.002
 90       -0.000  -0.000   0.000  -0.000
 91        0.000   0.000   0.000   0.000
 92       -0.000  -0.001   0.000  -0.002
 93        0.000   0.001   0.000   0.002
 94       -0.000   0.000   0.000  -0.000
 95       -0.000   0.000   0.000   0.000
 96       -0.000  -0.001   0.000  -0.002
 97        0.000   0.001   0.000   0.002
 98       -0.000  -0.001   0.000  -0.002
 99        0.000  -0.000   0.000   0.000
100        0.000  -0.000   0.000  -0.000
101       -0.000  -0.000   0.000  -0.000
102        0.000   0.000   0.000   0.000
103       -0.000  -0.001   0.000  -0.002
104        0.000   0.001   0.000   0.002
105        0.000  -0.000   0.000  -0.000
106        0.000   0.000   0.000   0.000
107        0.000   0.001   0.000   0.002
108       -0.000  -0.001   0.000  -0.002
109        0.004   0.078   0.000   0.083
110       -0.004  -0.079   0.000  -0.083
111        0.004   0.078   0.000   0.083
112       -0.004  -0.078   0.000  -0.082
113        0.004   0.079   0.000   0.083
114       -0.004  -0.078   0.000  -0.082
115        0.004   0.078   0.000   0.082
116       -0.004  -0.078   0.000  -0.083
117        0.004   0.079   0.000   0.083
118       -0.004  -0.078   0.000  -0.082
119        0.004   0.078   0.000   0.082
120       -0.004  -0.078   0.000  -0.082
121        0.004   0.078   0.000   0.082
122       -0.004  -0.079   0.000  -0.083
123       -0.004  -0.078   0.000  -0.082
124        0.004   0.078   0.000   0.082
125        0.004   0.078   0.000   0.082
126       -0.004  -0.078   0.000  -0.082
127       -0.004  -0.078   0.000  -0.082
128        0.004   0.079   0.000   0.083
129       -0.004  -0.078   0.000  -0.083
130        0.004   0.078   0.000   0.082
131        0.004   0.078   0.000   0.082
132       -0.004  -0.079   0.000  -0.083
133       -0.004  -0.078   0.000  -0.083
134        0.004   0.079   0.000   0.083
135       -0.004  -0.078   0.000  -0.082
136        0.004   0.078   0.000   0.082
137       -0.004  -0.079   0.000  -0.083
138        0.004   0.078   0.000   0.082
139       -0.004  -0.078   0.000  -0.082
140        0.004   0.078   0.000   0.083
141       -0.004  -0.079   0.000  -0.083
142        0.004   0.078   0.000   0.082
143       -0.004  -0.078   0.000  -0.082
144        0.004   0.078   0.000   0.082
145       -0.004  -0.078   0.000  -0.082
146        0.004   0.079   0.000   0.083
147        0.004   0.078   0.000   0.082
148       -0.004  -0.078   0.000  -0.082
149       -0.004  -0.078   0.000  -0.082
150        0.004   0.078   0.000   0.082
151        0.004   0.078   0.000   0.082
152       -0.004  -0.079   0.000  -0.083
153        0.004   0.078   0.000   0.083
154       -0.004  -0.078   0.000  -0.082
155       -0.004  -0.078   0.000  -0.083
156        0.004   0.079   0.000   0.083
------------------------------------------------
tot       -0.000  -0.000   0.000   0.000
 

 total amount of memory used by VASP on root node   135124. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      19200. kBytes
   fftplans  :      13624. kBytes
   grid      :      44728. kBytes
   one-center:        248. kBytes
   wavefun   :      27324. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      191.617
                            User time (sec):      189.127
                          System time (sec):        2.490
                         Elapsed time (sec):      194.250
  
                   Maximum memory used (kb):      399072.
                   Average memory used (kb):           0.
  
                          Minor page faults:        95834
                          Major page faults:            8
                 Voluntary context switches:         7002
