 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.08.05  02:35:39
 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  0.433  0.565  0.999- 139 1.97 151 1.97 126 1.97 114 1.97   2 2.46
   2  0.565  0.434  1.000- 127 1.96 115 1.96 138 1.97 150 1.97   1 2.46
   3  0.999  0.000  0.565- 141 1.96 152 1.96 116 1.97 129 1.97   4 2.46
   4  0.999  0.000  0.434- 117 1.97 128 1.97 153 1.97 140 1.97   3 2.46
   5  0.999  0.565  0.000- 136 1.96 118 1.96 161 1.97 143 1.97   6 2.46
   6  0.999  0.434  0.000- 160 1.97 142 1.97 119 1.97 137 1.97   5 2.46
   7  0.565  1.000  0.434- 145 1.96 158 1.96 135 1.97 120 1.97   8 2.46
   8  0.433  0.999  0.565- 134 1.97 121 1.97 144 1.97 159 1.97   7 2.46
   9  0.000  0.566  0.434- 156 1.97 147 1.97 122 1.97 133 1.97  10 2.46
  10  0.000  0.434  0.566- 123 1.97 132 1.97 157 1.97 146 1.97   9 2.46
  11  0.446  1.000  1.000- 149 1.91 130 1.91 124 1.91 155 1.91
  12  0.600  0.999  1.000- 162 1.79 125 2.09 154 2.09 131 2.10 148 2.10
  13  0.731  0.505  0.028-  89 1.09
  14  0.504  0.734  0.734-  90 1.09
  15  0.731  0.028  0.505-  91 1.09
  16  0.027  0.735  0.735-  92 1.09
  17  0.028  0.504  0.734-  93 1.09
  18  0.734  0.734  0.028-  94 1.09
  19  0.502  0.028  0.736-  95 1.09
  20  0.734  0.734  0.504-  96 1.09
  21  0.734  0.504  0.734-  97 1.09
  22  0.028  0.734  0.504-  98 1.09
  23  0.734  0.028  0.734-  99 1.09
  24  0.503  0.736  0.028- 100 1.09
  25  0.496  0.265  0.972- 101 1.09
  26  0.266  0.496  0.265- 102 1.09
  27  0.972  0.266  0.496- 103 1.09
  28  0.266  0.973  0.263- 104 1.09
  29  0.496  0.970  0.266- 105 1.09
  30  0.266  0.263  0.973- 106 1.09
  31  0.971  0.496  0.266- 107 1.09
  32  0.266  0.265  0.495- 108 1.09
  33  0.495  0.265  0.265- 109 1.09
  34  0.265  0.972  0.494- 110 1.09
  35  0.972  0.266  0.266- 111 1.09
  36  0.265  0.494  0.972- 112 1.09
  37  0.621  0.086  0.087- 113 1.10
  38  0.517  0.117  0.167- 113 1.10
  39  0.572  0.195  0.089- 113 1.10
  40  0.614  0.106  0.175- 113 1.10
  41  0.612  0.615  0.029-  89 1.40 100 1.40  42 1.50
  42  0.567  0.571  0.024- 114 1.28 150 1.28  41 1.50
  43  0.614  0.614  0.743-  90 1.40  97 1.40  44 1.50
  44  0.569  0.569  0.837- 115 1.28 151 1.28  43 1.50
  45  0.742  0.030  0.614-  99 1.40  91 1.40  46 1.50
  46  0.836  0.024  0.569- 116 1.28 153 1.28  45 1.50
  47  0.029  0.744  0.614-  98 1.40  92 1.40  48 1.50
  48  0.023  0.838  0.570- 152 1.28 117 1.28  47 1.50
  49  0.029  0.614  0.743-  93 1.40  92 1.40  50 1.50
  50  0.023  0.570  0.837- 118 1.28 160 1.28  49 1.50
  51  0.742  0.614  0.029-  94 1.40  89 1.40  52 1.50
  52  0.836  0.569  0.024- 161 1.28 119 1.28  51 1.50
  53  0.612  0.029  0.615-  91 1.40  95 1.40  54 1.50
  54  0.567  0.024  0.571- 159 1.28 120 1.28  53 1.50
  55  0.614  0.743  0.614-  90 1.40  96 1.40  56 1.50
  56  0.569  0.837  0.569- 158 1.28 121 1.28  55 1.50
  57  0.743  0.614  0.614-  96 1.40  97 1.40  58 1.50
  58  0.837  0.570  0.570- 157 1.28 122 1.28  57 1.50
  59  0.030  0.614  0.614-  93 1.40  98 1.40  60 1.50
  60  0.025  0.569  0.569- 123 1.28 156 1.28  59 1.50
  61  0.613  0.029  0.744-  95 1.40  99 1.40  62 1.50
  62  0.572  0.024  0.838- 154 1.26 124 1.29  61 1.50
  63  0.613  0.744  0.029- 100 1.40  94 1.40  64 1.50
  64  0.573  0.838  0.023- 125 1.26 155 1.29  63 1.50
  65  0.385  0.385  0.970- 101 1.40 112 1.40  66 1.50
  66  0.430  0.430  0.976- 138 1.28 126 1.28  65 1.50
  67  0.386  0.385  0.256- 102 1.40 109 1.40  68 1.50
  68  0.430  0.430  0.162- 127 1.28 139 1.28  67 1.50
  69  0.970  0.257  0.386- 111 1.40 103 1.40  70 1.50
  70  0.975  0.163  0.430- 141 1.28 128 1.28  69 1.50
  71  0.256  0.971  0.384- 110 1.40 104 1.40  72 1.50
  72  0.162  0.977  0.428- 140 1.28 129 1.28  71 1.50
  73  0.386  0.970  0.256- 104 1.40 105 1.40  74 1.50
  74  0.434  0.975  0.161- 148 1.26 130 1.29  73 1.50
  75  0.386  0.255  0.971- 106 1.40 101 1.40  76 1.50
  76  0.434  0.161  0.976- 131 1.26 149 1.29  75 1.50
  77  0.970  0.386  0.386- 103 1.40 107 1.40  78 1.50
  78  0.975  0.431  0.431- 132 1.28 147 1.28  77 1.50
  79  0.257  0.386  0.386- 102 1.40 108 1.40  80 1.50
  80  0.163  0.430  0.430- 146 1.28 133 1.28  79 1.50
  81  0.386  0.256  0.385- 109 1.40 108 1.40  82 1.50
  82  0.430  0.162  0.430- 145 1.28 134 1.28  81 1.50
  83  0.386  0.970  0.386- 105 1.40 110 1.40  84 1.50
  84  0.430  0.975  0.430- 135 1.28 144 1.28  83 1.50
  85  0.970  0.386  0.257- 111 1.40 107 1.40  86 1.50
  86  0.975  0.430  0.163- 136 1.28 142 1.28  85 1.50
  87  0.256  0.384  0.971- 112 1.40 106 1.40  88 1.50
  88  0.162  0.428  0.977- 137 1.28 143 1.28  87 1.50
  89  0.698  0.571  0.029-  13 1.09  51 1.40  41 1.40
  90  0.571  0.700  0.700-  14 1.09  43 1.40  55 1.40
  91  0.698  0.030  0.571-  15 1.09  45 1.40  53 1.40
  92  0.029  0.701  0.701-  16 1.09  47 1.40  49 1.40
  93  0.029  0.571  0.700-  17 1.09  59 1.40  49 1.40
  94  0.700  0.700  0.029-  18 1.09  51 1.40  63 1.40
  95  0.569  0.029  0.702-  19 1.09  61 1.40  53 1.40
  96  0.700  0.700  0.571-  20 1.09  57 1.40  55 1.40
  97  0.700  0.571  0.700-  21 1.09  57 1.40  43 1.40
  98  0.029  0.700  0.571-  22 1.09  59 1.40  47 1.40
  99  0.699  0.030  0.700-  23 1.09  45 1.40  61 1.40
 100  0.569  0.702  0.029-  24 1.09  63 1.40  41 1.40
 101  0.429  0.299  0.970-  25 1.09  65 1.40  75 1.40
 102  0.300  0.429  0.299-  26 1.09  79 1.40  67 1.40
 103  0.970  0.300  0.429-  27 1.09  69 1.40  77 1.40
 104  0.300  0.971  0.298-  28 1.09  73 1.40  71 1.40
 105  0.429  0.969  0.300-  29 1.09  83 1.40  73 1.40
 106  0.300  0.297  0.971-  30 1.09  75 1.40  87 1.40
 107  0.970  0.429  0.300-  31 1.09  85 1.40  77 1.40
 108  0.300  0.299  0.429-  32 1.09  79 1.40  81 1.40
 109  0.429  0.299  0.299-  33 1.09  81 1.40  67 1.40
 110  0.299  0.970  0.428-  34 1.09  83 1.40  71 1.40
 111  0.970  0.300  0.300-  35 1.09  85 1.40  69 1.40
 112  0.299  0.428  0.971-  36 1.09  65 1.40  87 1.40
 113  0.581  0.126  0.129-  38 1.10  40 1.10  39 1.10  37 1.10
 114  0.490  0.615  0.021-  42 1.28   1 1.97
 115  0.613  0.492  0.873-  44 1.28   2 1.96
 116  0.873  0.021  0.613-  46 1.28   3 1.97
 117  0.019  0.874  0.492-  48 1.28   4 1.97
 118  0.020  0.614  0.874-  50 1.28   5 1.96
 119  0.872  0.492  0.021-  52 1.28   6 1.97
 120  0.611  0.021  0.493-  54 1.28   7 1.97
 121  0.492  0.873  0.614-  56 1.28   8 1.97
 122  0.874  0.614  0.492-  58 1.28   9 1.97
 123  0.022  0.492  0.613-  60 1.28  10 1.97
 124  0.494  0.020  0.877-  62 1.29  11 1.91
 125  0.618  0.872  0.020-  64 1.26  12 2.09
 126  0.386  0.508  0.978-  66 1.28   1 1.97
 127  0.508  0.386  0.126-  68 1.28   2 1.96
 128  0.978  0.127  0.386-  70 1.28   4 1.97
 129  0.126  0.980  0.506-  72 1.28   3 1.97
 130  0.391  0.980  0.122-  74 1.29  11 1.91
 131  0.510  0.127  0.979-  76 1.26  12 2.10
 132  0.979  0.386  0.508-  78 1.28  10 1.97
 133  0.126  0.508  0.386-  80 1.28   9 1.97
 134  0.386  0.126  0.507-  82 1.28   8 1.97
 135  0.507  0.978  0.386-  84 1.28   7 1.97
 136  0.979  0.508  0.127-  86 1.28   5 1.96
 137  0.125  0.384  0.980-  88 1.28   6 1.97
 138  0.507  0.386  0.979-  66 1.28   2 1.97
 139  0.386  0.507  0.126-  68 1.28   1 1.97
 140  0.125  0.980  0.384-  72 1.28   4 1.97
 141  0.979  0.127  0.508-  70 1.28   3 1.96
 142  0.978  0.386  0.127-  86 1.28   6 1.97
 143  0.126  0.506  0.980-  88 1.28   5 1.97
 144  0.385  0.978  0.508-  84 1.28   8 1.97
 145  0.507  0.126  0.386-  82 1.28   7 1.96
 146  0.126  0.386  0.508-  80 1.28  10 1.97
 147  0.979  0.508  0.386-  78 1.28   9 1.97
 148  0.511  0.977  0.128-  74 1.26  12 2.10
 149  0.391  0.122  0.980-  76 1.29  11 1.91
 150  0.612  0.493  0.021-  42 1.28   2 1.97
 151  0.492  0.613  0.873-  44 1.28   1 1.97
 152  0.020  0.874  0.614-  48 1.28   3 1.96
 153  0.872  0.021  0.492-  46 1.28   4 1.97
 154  0.618  0.022  0.872-  62 1.26  12 2.09
 155  0.494  0.877  0.020-  64 1.29  11 1.91
 156  0.022  0.613  0.492-  60 1.28   9 1.97
 157  0.874  0.492  0.614-  58 1.28  10 1.97
 158  0.613  0.873  0.492-  56 1.28   7 1.96
 159  0.490  0.021  0.615-  54 1.28   8 1.97
 160  0.019  0.492  0.874-  50 1.28   6 1.97
 161  0.873  0.613  0.021-  52 1.28   5 1.97
 162  0.694  0.001  0.000-  12 1.79
 

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     0.000001     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=    460
   number of dos      NEDOS =    301   number of ions     NIONS =    162
   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  28  73  49
 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 =     746.0000    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 =  0.54E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      28.63       193.23
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.890276  1.682378 10.783861  0.792591
  Thomas-Fermi vector in A             =   2.011946
 
 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           87
 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 :     4638.63
      direct lattice vectors                 reciprocal lattice vectors
    18.699900000  0.000000000  0.000000000     0.053476222 -0.030724116 -0.021720415
     9.319066399 16.220107429  0.000000000     0.000000000  0.061651873 -0.021787947
     9.316770087  5.404634341 15.293126297     0.000000000  0.000000000  0.065388854

  length of vectors
    18.699900000 18.706600000 18.705400000     0.065386956  0.065388593  0.065388854


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     4638.63
      direct lattice vectors                 reciprocal lattice vectors
    18.699900000  0.000000000  0.000000000     0.053476222 -0.030724116 -0.021720415
     9.319066399 16.220107429  0.000000000     0.000000000  0.061651873 -0.021787947
     9.316770087  5.404634341 15.293126297     0.000000000  0.000000000  0.065388854

  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) 
   0.43344000  0.56538156  0.99949413
   0.56473933  0.43443602  0.99969226
   0.99942191  0.00038587  0.56495054
   0.99854336  0.00022853  0.43412249
   0.99947209  0.56492258  0.00037468
   0.99863150  0.43409656  0.00018636
   0.56466506  0.99960890  0.43446905
   0.43339157  0.99948405  0.56540761
   0.00004581  0.56553815  0.43439581
   0.00007259  0.43438252  0.56555147
   0.44572324  0.99956406  0.99970011
   0.59975989  0.99933204  0.99960268
   0.73145874  0.50475989  0.02811851
   0.50392542  0.73391187  0.73393692
   0.73138417  0.02815364  0.50482876
   0.02669014  0.73476821  0.73477324
   0.02813227  0.50405311  0.73404677
   0.73377570  0.73401570  0.02799755
   0.50240212  0.02790233  0.73576323
   0.73420762  0.73426304  0.50428473
   0.73416915  0.50418689  0.73431879
   0.02804683  0.73408250  0.50406240
   0.73362173  0.02831312  0.73400492
   0.50255282  0.73578021  0.02759410
   0.49573889  0.26517499  0.97165744
   0.26580914  0.49551796  0.26546763
   0.97159801  0.26599419  0.49602350
   0.26572177  0.97250910  0.26315156
   0.49622075  0.96981619  0.26597309
   0.26568180  0.26294977  0.97296064
   0.97135371  0.49611521  0.26607313
   0.26577189  0.26541772  0.49542781
   0.49512857  0.26484577  0.26480851
   0.26460461  0.97209338  0.49428154
   0.97151317  0.26583011  0.26577692
   0.26470884  0.49419295  0.97214851
   0.62113124  0.08567157  0.08686582
   0.51690958  0.11696104  0.16654214
   0.57248512  0.19498869  0.08942187
   0.61355347  0.10576720  0.17486745
   0.61182310  0.61515979  0.02928636
   0.56727849  0.57084210  0.02395717
   0.61382943  0.61384399  0.74322410
   0.56929027  0.56940112  0.83695444
   0.74185344  0.02954562  0.61401507
   0.83592139  0.02411006  0.56945060
   0.02869674  0.74350211  0.61420731
   0.02296796  0.83752334  0.56991486
   0.02876749  0.61419106  0.74347585
   0.02309522  0.56987629  0.83748409
   0.74196087  0.61398597  0.02938248
   0.83601398  0.56941750  0.02398071
   0.61170638  0.02946660  0.61516068
   0.56717510  0.02408327  0.57084469
   0.61385752  0.74319478  0.61390849
   0.56934187  0.83693907  0.56947022
   0.74334040  0.61406349  0.61413669
   0.83726074  0.56978277  0.56986321
   0.02961646  0.61379020  0.61377640
   0.02463261  0.56930344  0.56929236
   0.61312292  0.02940360  0.74389499
   0.57232426  0.02376183  0.83814190
   0.61327968  0.74391884  0.02907254
   0.57250027  0.83816870  0.02333990
   0.38549837  0.38515508  0.97049548
   0.42978605  0.42991966  0.97552519
   0.38569215  0.38543411  0.25614449
   0.42987970  0.42979756  0.16226767
   0.97022128  0.25683437  0.38609437
   0.97539311  0.16299039  0.43033778
   0.25627658  0.97086775  0.38385219
   0.16213508  0.97654006  0.42806879
   0.38634428  0.96991919  0.25553376
   0.43413075  0.97522703  0.16136204
   0.38613187  0.25512274  0.97094667
   0.43394375  0.16095673  0.97625559
   0.97016161  0.38625667  0.38625654
   0.97545913  0.43063181  0.43064445
   0.25663765  0.38568189  0.38566869
   0.16285991  0.43011232  0.43009976
   0.38567451  0.25610647  0.38536659
   0.42984003  0.16219525  0.42969893
   0.38561200  0.96975904  0.38550326
   0.42981070  0.97505039  0.43020635
   0.97012000  0.38615571  0.25684676
   0.97529783  0.43040970  0.16299872
   0.25626315  0.38366778  0.97124746
   0.16217238  0.42796728  0.97671266
   0.69809943  0.57135555  0.02946945
   0.57058905  0.70003316  0.70007269
   0.69799914  0.02959115  0.57139265
   0.02856462  0.70056620  0.70056376
   0.02940631  0.57070118  0.70013350
   0.69951128  0.70016549  0.02940079
   0.56898583  0.02942819  0.70156486
   0.70020452  0.70024511  0.57083031
   0.70018331  0.57074361  0.70030220
   0.02935023  0.70016077  0.57070411
   0.69937173  0.02967505  0.70016161
   0.56912932  0.70158243  0.02915231
   0.42908460  0.29898828  0.97042421
   0.29967815  0.42884341  0.29939006
   0.97016347  0.29995957  0.42942103
   0.29978403  0.97065426  0.29752125
   0.42936625  0.96915899  0.29950907
   0.29970595  0.29726007  0.97125530
   0.97002987  0.42947762  0.29999752
   0.29966256  0.29935798  0.42878414
   0.42882505  0.29904150  0.29902388
   0.29911252  0.97040916  0.42779938
   0.97011202  0.29986732  0.29983340
   0.29911588  0.42760130  0.97077077
   0.58096344  0.12598140  0.12944966
   0.48970558  0.61490469  0.02073219
   0.61340513  0.49180895  0.87349962
   0.87276764  0.02096384  0.61347430
   0.01930152  0.87389444  0.49249185
   0.02028718  0.61385667  0.87414958
   0.87211575  0.49186438  0.02080935
   0.61139382  0.02110580  0.49320851
   0.49157790  0.87322082  0.61350765
   0.87368435  0.61398472  0.49225383
   0.02161341  0.49166080  0.61347888
   0.49420411  0.01955040  0.87711955
   0.61823904  0.87189707  0.02016527
   0.38551768  0.50758215  0.97837942
   0.50753511  0.38576224  0.12585589
   0.97807232  0.12656599  0.38619376
   0.12597337  0.97980273  0.50559839
   0.39058007  0.97983247  0.12217515
   0.51028862  0.12734568  0.97895419
   0.97857389  0.38642859  0.50825579
   0.12643102  0.50774970  0.38593090
   0.38552734  0.12573659  0.50724226
   0.50740237  0.97815096  0.38623823
   0.97865185  0.50793891  0.12653332
   0.12532192  0.38401424  0.97973101
   0.50739051  0.38592808  0.97866844
   0.38554628  0.50732008  0.12576500
   0.12526837  0.97961155  0.38409544
   0.97872954  0.12651632  0.50788111
   0.97800837  0.38626255  0.12655620
   0.12601112  0.50552151  0.97991213
   0.38539167  0.97826225  0.50773856
   0.50745252  0.12572011  0.38564057
   0.12644390  0.38594177  0.50773333
   0.97856796  0.50824349  0.38643243
   0.51082252  0.97692563  0.12800522
   0.39082238  0.12209237  0.97966823
   0.61153379  0.49321768  0.02095909
   0.49154727  0.61348393  0.87323479
   0.02018010  0.87417331  0.61389998
   0.87200478  0.02095971  0.49189288
   0.61771510  0.02150283  0.87163931
   0.49403888  0.87691631  0.02003711
   0.02156998  0.61349618  0.49165879
   0.87371760  0.49219165  0.61407457
   0.61349513  0.87349366  0.49190727
   0.48963279  0.02079341  0.61493313
   0.01948499  0.49243457  0.87383310
   0.87283593  0.61343586  0.02086624
   0.69430131  0.00053847  0.00043222
 
 position of ions in cartesian coordinates  (Angst):
  22.68617000 14.57245000 15.28539000
  23.92301000 12.44957000 15.28842000
  23.95620000  3.05961000  8.63986000
  22.71941000  2.34998000  6.63909000
  23.95807000  9.16513000  0.00573000
  22.72142000  7.04210000  0.00285000
  23.92245000 18.56191000  6.64439000
  22.68641000 19.26756000  8.64685000
   9.31831000 11.52084000  6.64327000
   9.31851000 10.10233000  8.64905000
  26.96396000 21.61605000 15.28854000
  29.84136000 21.61176000 15.28705000
  18.64407000  8.33923000  0.43002000
  23.10065000 15.87079000 11.22419000
  18.64255000  3.18507000  7.72041000
  14.19217000 15.88920000 11.23698000
  12.06232000 12.14305000 11.22587000
  20.82272000 12.05713000  0.42817000
  16.50983000  4.42911000 11.25212000
  25.27056000 14.63530000  7.71209000
  25.26892000 12.14669000 11.23003000
  12.06167000 14.63117000  7.70869000
  20.82106000  4.42627000 11.22523000
  16.51156000 12.08357000  0.42200000
  20.79416000  9.55262000 14.85968000
  12.06167000  9.47211000  4.05983000
  25.26894000  6.99528000  7.58575000
  16.48357000 17.19644000  4.02441000
  20.79507000 17.16801000  4.06756000
  16.48352000  9.52357000 14.87961000
  25.26649000  9.48507000  4.06909000
  12.05914000  6.98271000  7.57664000
  14.19413000  5.72702000  4.04975000
  18.61219000 18.43887000  7.55911000
  23.12067000  5.74822000  4.06456000
  18.61273000 13.26997000 14.86719000
  13.22278000  1.85908000  1.32845000
  12.30776000  2.79722000  2.54695000
  13.35565000  3.64603000  1.36754000
  14.08824000  2.66065000  2.67427000
  17.44660000 10.13624000  0.44788000
  16.15097000  9.38860000  0.36638000
  24.12345000 13.97347000 11.36622000
  23.74967000 13.75918000 12.79965000
  19.86856000  3.79776000  9.39021000
  21.16177000  3.46874000  8.70868000
  13.18780000 15.37925000  9.39315000
  13.54420000 16.66490000  8.71578000
  13.18843000 13.98046000 11.37007000
  13.54524000 13.76975000 12.80775000
  19.87012000 10.11772000  0.44935000
  21.16324000  9.36562000  0.36674000
  17.44476000  3.80267000  9.40773000
  16.14898000  3.47584000  8.73000000
  24.12460000 15.37265000  9.38858000
  23.75175000 16.65302000  8.70898000
  25.34466000 13.27936000  9.39207000
  26.27582000 12.32184000  8.71499000
  11.99219000 13.27298000  9.38656000
  11.06997000 12.31098000  8.70626000
  18.67005000  4.49741000 11.37648000
  18.73262000  4.91527000 12.81781000
  18.67176000 12.22357000  0.44461000
  18.73410000 13.72133000  0.35694000
  19.83995000 11.49243000 14.84191000
  21.13215000 12.24570000 14.91883000
  13.19073000  7.63615000  3.91725000
  13.55583000  7.84836000  2.48158000
  24.13365000  6.25258000  5.90459000
  23.76803000  4.96954000  6.58121000
  17.41619000 17.82216000  5.87030000
  16.12057000 18.15314000  6.54651000
  18.64409000 17.11326000  3.90791000
  18.70978000 16.69039000  2.46773000
  18.64422000  9.38573000 14.84881000
  18.71022000  7.88704000 14.93000000
  25.34014000  8.35270000  5.90707000
  26.26629000  9.31237000  6.58590000
  11.98648000  8.34020000  5.89808000
  11.06085000  9.30100000  6.57757000
  13.18912000  6.23684000  5.89346000
  13.55288000  4.95319000  6.57144000
  19.83980000 17.81310000  5.89555000
  21.13211000 18.14053000  6.57920000
  24.13274000  7.65165000  3.92799000
  23.76761000  7.86224000  2.49276000
  17.41641000 11.47237000 14.85341000
  16.12067000 12.22045000 14.93699000
  18.65345000  9.42672000  0.45068000
  23.71603000 15.13825000 10.70630000
  18.65181000  3.56814000  8.73838000
  13.58977000 15.14955000 10.71381000
  12.39128000 13.04080000 10.70723000
  19.87960000 11.51566000  0.44963000
  17.45054000  4.26903000 10.72912000
  24.93768000 14.44318000  8.72978000
  24.93671000 13.04240000 10.70981000
  12.39081000 14.44113000  8.72785000
  19.87797000  4.26545000 10.70766000
  17.45236000 11.53730000  0.44583000
  19.85135000 10.09441000 14.84082000
  12.38972000  8.57398000  4.57861000
  24.93812000  7.18624000  6.56719000
  17.42346000 17.35211000  4.55003000
  19.85122000 17.33860000  4.58043000
  17.42362000 10.07087000 14.85353000
  24.93680000  8.58755000  4.58790000
  12.38828000  7.17304000  6.55745000
  13.59171000  6.46660000  4.57301000
  18.62239000 18.05224000  6.54239000
  23.72896000  6.48437000  4.58539000
  18.62273000 12.18240000 14.84612000
  13.24404000  2.74306000  1.97969000
  15.08094000 10.08587000  0.31706000
  24.19201000 12.69814000 13.35854000
  22.23163000  3.65564000  9.38194000
  13.09325000 16.83640000  7.53174000
  14.24419000 14.68128000 13.36848000
  21.08607000  8.09056000  0.31824000
  16.22480000  3.00795000  7.54270000
  23.04597000 17.47952000  9.38245000
  26.64579000 12.61935000  7.52810000
  10.70163000 11.29042000  9.38201000
  17.59568000  5.05762000 13.41390000
  19.87415000 14.25125000  0.30839000
  21.05467000 13.52082000 14.96248000
  14.25837000  6.93731000  1.92473000
  23.06741000  4.14015000  5.90611000
  16.19708000 18.62508000  7.73218000
  17.57321000 16.55330000  1.86844000
  19.84978000  7.35645000 14.97127000
  26.63569000  9.01485000  7.77282000
  10.69163000 10.32157000  5.90209000
  13.10693000  4.78092000  7.75732000
  22.20232000 17.95319000  5.90679000
  24.21309000  8.92269000  1.93509000
  15.05009000 11.52384000 14.98315000
  22.20267000 11.54914000 14.96690000
  13.10915000  8.90850000  1.92334000
  15.05010000 17.96530000  5.87402000
  24.21297000  4.79702000  7.76709000
  23.06736000  6.94921000  1.93544000
  16.19700000 13.49568000 14.98592000
  21.05376000 18.61166000  7.76491000
  14.25383000  4.12344000  5.89765000
  10.69154000  9.00413000  7.76483000
  26.63578000 10.33229000  5.90976000
  19.84896000 16.53766000  1.95760000
  17.57347000  7.27510000 14.98219000
  16.22722000  8.11332000  0.32053000
  23.04471000 14.67029000 13.35449000
  14.24341000 17.49709000  9.38845000
  21.08458000  2.99847000  7.52258000
  19.87246000  5.05967000 13.33009000
  17.59720000 14.33197000  0.30643000
  10.70124000 12.60821000  7.51900000
  26.64639000 11.30225000  9.39112000
  24.19543000 16.82674000  7.52280000
  15.07905000  3.66076000  9.40425000
  13.09470000 12.71009000 13.36364000
  22.23300000 10.06277000  0.31911000
  12.99241000  0.01107000  0.00661000
 


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


 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   136346. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      19800. kBytes
   fftplans  :      13624. kBytes
   grid      :      44728. kBytes
   one-center:        264. kBytes
   wavefun   :      27930. kBytes
 
     INWAV:  cpu time    3.8268: real time    3.8546
 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          727 (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    0.0088: real time    0.0088


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


    POTLOK:  cpu time    0.7717: real time    0.7732
    SETDIJ:  cpu time    0.0323: real time    0.0324
    TRIAL :  cpu time    6.9377: real time    6.9637
    CORREC:  cpu time    3.3074: real time    3.3215
    CHARGE:  cpu time    0.9151: real time    0.9201
    --------------------------------------------
      LOOP:  cpu time   11.9782: real time   12.0251

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1132654E+04  (-0.6372299E-08)
 number of electron     746.0000039 magnetization       1.9999999
 augmentation part      122.7498284 magnetization       0.8285170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       562.88187159
  Ewald energy   TEWEN  =     31445.01481458
  -Hartree energ DENC   =    -75640.58968252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3000.82001586
  PAW double counting   =     69956.47280653   -71406.61980308
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8019.40451541
  atomic energy  EATOM  =     48968.77038396
  ---------------------------------------------------
  free energy    TOTEN  =     -1132.65410850 eV

  energy without entropy =    -1132.65410850  energy(sigma->0) =    -1132.65410850


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




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


    POTLOK:  cpu time    0.8432: real time    0.8484
    SETDIJ:  cpu time    0.0316: real time    0.0317
    TRIAL :  cpu time    6.8947: real time    6.9621
    CORREC:  cpu time    3.2280: real time    3.2471
    CHARGE:  cpu time    0.9130: real time    0.9171
    --------------------------------------------
      LOOP:  cpu time   11.9114: real time   12.0074

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5529728E-08  (-0.5184994E-08)
 number of electron     746.0000039 magnetization       1.9999999
 augmentation part      122.7498324 magnetization       0.8285157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       562.88187159
  Ewald energy   TEWEN  =     31445.01481458
  -Hartree energ DENC   =    -75640.58907403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3000.82000668
  PAW double counting   =     69956.47750942   -71406.62456477
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8019.40505591
  atomic energy  EATOM  =     48968.77038396
  ---------------------------------------------------
  free energy    TOTEN  =     -1132.65410849 eV

  energy without entropy =    -1132.65410849  energy(sigma->0) =    -1132.65410849


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


  average scaling for gradient   1.0819


 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 -74.3924       2 -74.3896       3 -74.3948       4 -74.3941       5 -74.3933
       6 -74.3930       7 -74.3903       8 -74.3895       9 -74.3669      10 -74.3670
      11 -75.2224      12 -74.5158      13 -40.2863      14 -40.2698      15 -40.2875
      16 -40.2706      17 -40.2709      18 -40.2410      19 -40.3579      20 -40.2620
      21 -40.2626      22 -40.2713      23 -40.2415      24 -40.3575      25 -40.2304
      26 -40.2651      27 -40.2651      28 -40.3580      29 -40.2359      30 -40.3553
      31 -40.2650      32 -40.2650      33 -40.2477      34 -40.2837      35 -40.2759
      36 -40.2833      37 -38.8453      38 -38.9830      39 -38.9529      40 -38.9554
      41 -57.6061      42 -60.0211      43 -57.5688      44 -60.0082      45 -57.5945
      46 -60.0161      47 -57.5732      48 -60.0142      49 -57.5725      50 -60.0128
      51 -57.5928      52 -60.0143      53 -57.6083      54 -60.0218      55 -57.5687
      56 -60.0081      57 -57.5649      58 -59.9904      59 -57.5674      60 -59.9979
      61 -57.6566      62 -60.0848      63 -57.6546      64 -60.0859      65 -57.5882
      66 -60.0163      67 -57.5641      68 -60.0054      69 -57.5707      70 -60.0136
      71 -57.6081      72 -60.0235      73 -57.6549      74 -60.0704      75 -57.6506
      76 -60.0707      77 -57.5659      78 -59.9945      79 -57.5632      80 -59.9922
      81 -57.5643      82 -60.0051      83 -57.5912      84 -60.0105      85 -57.5700
      86 -60.0121      87 -57.6049      88 -60.0213      89 -57.3938      90 -57.3682
      91 -57.3950      92 -57.3752      93 -57.3696      94 -57.3785      95 -57.4405
      96 -57.3662      97 -57.3664      98 -57.3700      99 -57.3796     100 -57.4384
     101 -57.3705     102 -57.3644     103 -57.3686     104 -57.4400     105 -57.3744
     106 -57.4378     107 -57.3684     108 -57.3645     109 -57.3610     110 -57.3917
     111 -57.3716     112 -57.3901     113 -55.3374     114 -78.8772     115 -78.8673
     116 -78.8652     117 -78.8718     118 -78.8767     119 -78.8721     120 -78.8681
     121 -78.8645     122 -78.8442     123 -78.8554     124 -79.2753     125 -78.7069
     126 -78.8758     127 -78.8658     128 -78.8734     129 -78.8697     130 -79.2645
     131 -78.6793     132 -78.8507     133 -78.8458     134 -78.8647     135 -78.8608
     136 -78.8765     137 -78.8761     138 -78.8683     139 -78.8666     140 -78.8794
     141 -78.8776     142 -78.8710     143 -78.8675     144 -78.8680     145 -78.8672
     146 -78.8462     147 -78.8516     148 -78.6769     149 -79.2656     150 -78.8669
     151 -78.8662     152 -78.8787     153 -78.8734     154 -78.7029     155 -79.2758
     156 -78.8543     157 -78.8444     158 -78.8692     159 -78.8765     160 -78.8703
     161 -78.8629     162 -78.5873
 
 
 
 E-fermi :  -3.3565     XC(G=0):  -4.1454     alpha+bet : -2.9451


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.5695      1.00000
      2     -25.4489      1.00000
      3     -25.4455      1.00000
      4     -25.4432      1.00000
      5     -25.4398      1.00000
      6     -25.4236      1.00000
      7     -25.3925      1.00000
      8     -25.3666      1.00000
      9     -25.2845      1.00000
     10     -25.2810      1.00000
     11     -25.2791      1.00000
     12     -25.2757      1.00000
     13     -25.2613      1.00000
     14     -25.2572      1.00000
     15     -25.2539      1.00000
     16     -25.2513      1.00000
     17     -25.2491      1.00000
     18     -25.2449      1.00000
     19     -25.2285      1.00000
     20     -25.1577      1.00000
     21     -25.1538      1.00000
     22     -25.1521      1.00000
     23     -25.1478      1.00000
     24     -25.1316      1.00000
     25     -23.3408      1.00000
     26     -23.2099      1.00000
     27     -23.2076      1.00000
     28     -23.2048      1.00000
     29     -23.2022      1.00000
     30     -23.1861      1.00000
     31     -23.1721      1.00000
     32     -23.1532      1.00000
     33     -23.0664      1.00000
     34     -23.0485      1.00000
     35     -23.0461      1.00000
     36     -23.0441      1.00000
     37     -23.0414      1.00000
     38     -23.0270      1.00000
     39     -23.0253      1.00000
     40     -23.0223      1.00000
     41     -23.0197      1.00000
     42     -23.0171      1.00000
     43     -23.0001      1.00000
     44     -22.9545      1.00000
     45     -22.9520      1.00000
     46     -22.9493      1.00000
     47     -22.9467      1.00000
     48     -22.9302      1.00000
     49     -21.2935      1.00000
     50     -19.9629      1.00000
     51     -19.9543      1.00000
     52     -19.9522      1.00000
     53     -19.9499      1.00000
     54     -19.9306      1.00000
     55     -19.9258      1.00000
     56     -19.9191      1.00000
     57     -19.9157      1.00000
     58     -17.4763      1.00000
     59     -17.4654      1.00000
     60     -17.4481      1.00000
     61     -17.4433      1.00000
     62     -17.4359      1.00000
     63     -17.4338      1.00000
     64     -17.4324      1.00000
     65     -17.4250      1.00000
     66     -17.4237      1.00000
     67     -17.4079      1.00000
     68     -17.4043      1.00000
     69     -17.4037      1.00000
     70     -17.3975      1.00000
     71     -17.3951      1.00000
     72     -17.3935      1.00000
     73     -17.3868      1.00000
     74     -14.3771      1.00000
     75     -14.3675      1.00000
     76     -14.3485      1.00000
     77     -14.3313      1.00000
     78     -14.3256      1.00000
     79     -14.3084      1.00000
     80     -14.2535      1.00000
     81     -14.2523      1.00000
     82     -14.2469      1.00000
     83     -14.2411      1.00000
     84     -14.2280      1.00000
     85     -14.2236      1.00000
     86     -14.2164      1.00000
     87     -14.2143      1.00000
     88     -14.2060      1.00000
     89     -14.2032      1.00000
     90     -14.1966      1.00000
     91     -13.9890      1.00000
     92     -13.7028      1.00000
     93     -13.6981      1.00000
     94     -13.6847      1.00000
     95     -13.6247      1.00000
     96     -13.6216      1.00000
     97     -13.6046      1.00000
     98     -13.5938      1.00000
     99     -11.9197      1.00000
    100     -11.8440      1.00000
    101     -11.7360      1.00000
    102     -11.7149      1.00000
    103     -11.7043      1.00000
    104     -11.4986      1.00000
    105     -11.4972      1.00000
    106     -11.4504      1.00000
    107     -11.4410      1.00000
    108     -11.4315      1.00000
    109     -11.4107      1.00000
    110     -11.4082      1.00000
    111     -11.3950      1.00000
    112     -11.3775      1.00000
    113     -11.3686      1.00000
    114     -11.3564      1.00000
    115     -11.1928      1.00000
    116     -11.1845      1.00000
    117     -11.1762      1.00000
    118     -11.1013      1.00000
    119     -10.9716      1.00000
    120     -10.9629      1.00000
    121     -10.9560      1.00000
    122     -10.9336      1.00000
    123     -10.9276      1.00000
    124     -10.9173      1.00000
    125     -10.9146      1.00000
    126     -10.8289      1.00000
    127     -10.8219      1.00000
    128     -10.8128      1.00000
    129     -10.6880      1.00000
    130     -10.6269      1.00000
    131     -10.6179      1.00000
    132     -10.5984      1.00000
    133     -10.5875      1.00000
    134     -10.2935      1.00000
    135     -10.2853      1.00000
    136     -10.2816      1.00000
    137     -10.1666      1.00000
    138     -10.1624      1.00000
    139     -10.0686      1.00000
    140     -10.0541      1.00000
    141     -10.0225      1.00000
    142      -9.9954      1.00000
    143      -9.9872      1.00000
    144      -9.9764      1.00000
    145      -9.9732      1.00000
    146      -9.9617      1.00000
    147      -9.8954      1.00000
    148      -9.8040      1.00000
    149      -9.7715      1.00000
    150      -9.7559      1.00000
    151      -9.7539      1.00000
    152      -9.7524      1.00000
    153      -9.7376      1.00000
    154      -9.7274      1.00000
    155      -9.7198      1.00000
    156      -9.7148      1.00000
    157      -9.7118      1.00000
    158      -9.7099      1.00000
    159      -9.6968      1.00000
    160      -9.6950      1.00000
    161      -9.6899      1.00000
    162      -9.6890      1.00000
    163      -9.6801      1.00000
    164      -9.6740      1.00000
    165      -9.6661      1.00000
    166      -9.6624      1.00000
    167      -9.6599      1.00000
    168      -9.6567      1.00000
    169      -9.6354      1.00000
    170      -9.6269      1.00000
    171      -9.5942      1.00000
    172      -9.5595      1.00000
    173      -9.5513      1.00000
    174      -9.5111      1.00000
    175      -9.4876      1.00000
    176      -9.4781      1.00000
    177      -9.4450      1.00000
    178      -9.3344      1.00000
    179      -9.3256      1.00000
    180      -9.3098      1.00000
    181      -9.1960      1.00000
    182      -9.1821      1.00000
    183      -9.1779      1.00000
    184      -9.1640      1.00000
    185      -9.1592      1.00000
    186      -9.1169      1.00000
    187      -9.0869      1.00000
    188      -9.0831      1.00000
    189      -9.0761      1.00000
    190      -9.0295      1.00000
    191      -9.0281      1.00000
    192      -8.9880      1.00000
    193      -8.9808      1.00000
    194      -8.9755      1.00000
    195      -8.9437      1.00000
    196      -8.9334      1.00000
    197      -8.8672      1.00000
    198      -8.8407      1.00000
    199      -8.8286      1.00000
    200      -8.5852      1.00000
    201      -8.5562      1.00000
    202      -8.5471      1.00000
    203      -7.7065      1.00000
    204      -7.6215      1.00000
    205      -7.5814      1.00000
    206      -7.5742      1.00000
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    459       3.3533      0.00000
    460       3.4901      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.5658      1.00000
      2     -25.4487      1.00000
      3     -25.4453      1.00000
      4     -25.4428      1.00000
      5     -25.4396      1.00000
      6     -25.4236      1.00000
      7     -25.3867      1.00000
      8     -25.3605      1.00000
      9     -25.2844      1.00000
     10     -25.2807      1.00000
     11     -25.2789      1.00000
     12     -25.2754      1.00000
     13     -25.2611      1.00000
     14     -25.2536      1.00000
     15     -25.2518      1.00000
     16     -25.2511      1.00000
     17     -25.2487      1.00000
     18     -25.2446      1.00000
     19     -25.2285      1.00000
     20     -25.1575      1.00000
     21     -25.1535      1.00000
     22     -25.1518      1.00000
     23     -25.1476      1.00000
     24     -25.1316      1.00000
     25     -23.3216      1.00000
     26     -23.2095      1.00000
     27     -23.2071      1.00000
     28     -23.2043      1.00000
     29     -23.2017      1.00000
     30     -23.1861      1.00000
     31     -23.1555      1.00000
     32     -23.1367      1.00000
     33     -23.0507      1.00000
     34     -23.0481      1.00000
     35     -23.0457      1.00000
     36     -23.0437      1.00000
     37     -23.0409      1.00000
     38     -23.0268      1.00000
     39     -23.0248      1.00000
     40     -23.0219      1.00000
     41     -23.0191      1.00000
     42     -23.0167      1.00000
     43     -23.0001      1.00000
     44     -22.9541      1.00000
     45     -22.9515      1.00000
     46     -22.9488      1.00000
     47     -22.9463      1.00000
     48     -22.9302      1.00000
     49     -19.9612      1.00000
     50     -19.9525      1.00000
     51     -19.9504      1.00000
     52     -19.9478      1.00000
     53     -19.9305      1.00000
     54     -19.9258      1.00000
     55     -19.9191      1.00000
     56     -19.9157      1.00000
     57     -19.1284      1.00000
     58     -17.4713      1.00000
     59     -17.4652      1.00000
     60     -17.4479      1.00000
     61     -17.4403      1.00000
     62     -17.4353      1.00000
     63     -17.4289      1.00000
     64     -17.4277      1.00000
     65     -17.4246      1.00000
     66     -17.4233      1.00000
     67     -17.4074      1.00000
     68     -17.4041      1.00000
     69     -17.4022      1.00000
     70     -17.3974      1.00000
     71     -17.3951      1.00000
     72     -17.3932      1.00000
     73     -17.3866      1.00000
     74     -14.3728      1.00000
     75     -14.3674      1.00000
     76     -14.3469      1.00000
     77     -14.3294      1.00000
     78     -14.3252      1.00000
     79     -14.2945      1.00000
     80     -14.2513      1.00000
     81     -14.2485      1.00000
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     83     -14.2349      1.00000
     84     -14.2287      1.00000
     85     -14.2244      1.00000
     86     -14.2160      1.00000
     87     -14.2136      1.00000
     88     -14.2047      1.00000
     89     -14.2023      1.00000
     90     -14.1959      1.00000
     91     -13.9874      1.00000
     92     -13.7008      1.00000
     93     -13.6972      1.00000
     94     -13.6846      1.00000
     95     -13.6200      1.00000
     96     -13.6169      1.00000
     97     -13.6044      1.00000
     98     -13.5937      1.00000
     99     -11.9226      1.00000
    100     -11.8434      1.00000
    101     -11.7368      1.00000
    102     -11.7190      1.00000
    103     -11.7027      1.00000
    104     -11.4998      1.00000
    105     -11.4965      1.00000
    106     -11.4616      1.00000
    107     -11.4371      1.00000
    108     -11.4316      1.00000
    109     -11.4125      1.00000
    110     -11.4034      1.00000
    111     -11.3954      1.00000
    112     -11.3733      1.00000
    113     -11.3671      1.00000
    114     -11.3595      1.00000
    115     -11.1917      1.00000
    116     -11.1872      1.00000
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    120     -10.9636      1.00000
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    122     -10.9310      1.00000
    123     -10.9278      1.00000
    124     -10.9168      1.00000
    125     -10.9147      1.00000
    126     -10.8223      1.00000
    127     -10.8122      1.00000
    128     -10.8086      1.00000
    129     -10.6838      1.00000
    130     -10.6157      1.00000
    131     -10.6078      1.00000
    132     -10.5982      1.00000
    133     -10.5872      1.00000
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    137     -10.1629      1.00000
    138     -10.1531      1.00000
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    150      -9.7555      1.00000
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    171      -9.5870      1.00000
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    176      -9.4778      1.00000
    177      -9.4441      1.00000
    178      -9.3333      1.00000
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    180      -9.3097      1.00000
    181      -9.1939      1.00000
    182      -9.1820      1.00000
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    184      -9.1641      1.00000
    185      -9.1590      1.00000
    186      -9.1160      1.00000
    187      -9.0867      1.00000
    188      -9.0841      1.00000
    189      -9.0760      1.00000
    190      -9.0248      1.00000
    191      -9.0231      1.00000
    192      -8.9879      1.00000
    193      -8.9806      1.00000
    194      -8.9750      1.00000
    195      -8.9436      1.00000
    196      -8.9334      1.00000
    197      -8.8660      1.00000
    198      -8.8409      1.00000
    199      -8.8284      1.00000
    200      -8.5844      1.00000
    201      -8.5560      1.00000
    202      -8.5471      1.00000
    203      -7.6859      1.00000
    204      -7.6119      1.00000
    205      -7.6074      1.00000
    206      -7.5734      1.00000
    207      -7.5650      1.00000
    208      -7.5206      1.00000
    209      -7.5107      1.00000
    210      -7.5051      1.00000
    211      -7.3916      1.00000
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    214      -7.3697      1.00000
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    216      -7.3562      1.00000
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    221      -7.2645      1.00000
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    256      -6.1634      1.00000
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    330      -4.8702      1.00000
    331      -4.8362      1.00000
    332      -4.8317      1.00000
    333      -4.8111      1.00000
    334      -4.8015      1.00000
    335      -4.7965      1.00000
    336      -4.7834      1.00000
    337      -4.7819      1.00000
    338      -4.7688      1.00000
    339      -4.7667      1.00000
    340      -4.7607      1.00000
    341      -4.7559      1.00000
    342      -4.7540      1.00000
    343      -4.7334      1.00000
    344      -4.6721      1.00000
    345      -4.6253      1.00000
    346      -4.6045      1.00000
    347      -4.5982      1.00000
    348      -4.5950      1.00000
    349      -4.5883      1.00000
    350      -4.5872      1.00000
    351      -4.5826      1.00000
    352      -4.5807      1.00000
    353      -4.5767      1.00000
    354      -4.5675      1.00000
    355      -4.5586      1.00000
    356      -4.5505      1.00000
    357      -4.5477      1.00000
    358      -4.5460      1.00000
    359      -4.5410      1.00000
    360      -4.5261      1.00000
    361      -4.3154      1.00000
    362      -4.3127      1.00000
    363      -4.3113      1.00000
    364      -4.3084      1.00000
    365      -4.2893      1.00000
    366      -3.7767      1.00000
    367      -3.5514      1.00000
    368      -3.5410      1.00000
    369      -3.5286      1.00000
    370      -3.5151      1.00000
    371      -3.4991      1.00000
    372      -3.4689      1.00000
    373      -3.2814      0.00000
    374      -2.9852      0.00000
    375      -2.9704      0.00000
    376      -2.6065      0.00000
    377      -2.5966      0.00000
    378      -2.5616      0.00000
    379      -2.5251      0.00000
    380      -2.5046      0.00000
    381      -0.7732      0.00000
    382      -0.7635      0.00000
    383      -0.7350      0.00000
    384      -0.7280      0.00000
    385      -0.7251      0.00000
    386      -0.7207      0.00000
    387      -0.7195      0.00000
    388      -0.7117      0.00000
    389      -0.7102      0.00000
    390      -0.7077      0.00000
    391      -0.6757      0.00000
    392      -0.6713      0.00000
    393      -0.6639      0.00000
    394      -0.5351      0.00000
    395      -0.5326      0.00000
    396      -0.5244      0.00000
    397       0.1797      0.00000
    398       0.2817      0.00000
    399       0.3700      0.00000
    400       0.3729      0.00000
    401       0.3799      0.00000
    402       0.5469      0.00000
    403       0.5506      0.00000
    404       0.5586      0.00000
    405       1.1268      0.00000
    406       1.5623      0.00000
    407       1.5775      0.00000
    408       1.6212      0.00000
    409       1.6273      0.00000
    410       1.6548      0.00000
    411       1.6907      0.00000
    412       1.7063      0.00000
    413       1.8166      0.00000
    414       1.8330      0.00000
    415       1.8912      0.00000
    416       1.9034      0.00000
    417       1.9905      0.00000
    418       2.0959      0.00000
    419       2.0978      0.00000
    420       2.1006      0.00000
    421       2.1769      0.00000
    422       2.1795      0.00000
    423       2.1943      0.00000
    424       2.2008      0.00000
    425       2.2286      0.00000
    426       2.2313      0.00000
    427       2.2877      0.00000
    428       2.4416      0.00000
    429       2.4570      0.00000
    430       2.5185      0.00000
    431       2.5249      0.00000
    432       2.5268      0.00000
    433       2.5300      0.00000
    434       2.5360      0.00000
    435       2.5371      0.00000
    436       2.5773      0.00000
    437       2.6862      0.00000
    438       2.7287      0.00000
    439       2.7423      0.00000
    440       2.7459      0.00000
    441       2.7666      0.00000
    442       2.7825      0.00000
    443       2.7936      0.00000
    444       2.8024      0.00000
    445       2.8688      0.00000
    446       2.8792      0.00000
    447       2.9053      0.00000
    448       2.9325      0.00000
    449       2.9758      0.00000
    450       3.0566      0.00000
    451       3.0743      0.00000
    452       3.1168      0.00000
    453       3.1575      0.00000
    454       3.1815      0.00000
    455       3.1860      0.00000
    456       3.2303      0.00000
    457       3.2808      0.00000
    458       3.3194      0.00000
    459       3.3758      0.00000
    460       3.6093      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
-10.355   0.019   0.008   0.032   0.020   0.898  -0.014  -0.009
  0.019 -10.432  -0.036  -0.073   0.010  -0.014   0.957   0.027
  0.008  -0.036 -10.354  -0.061   0.004  -0.009   0.027   0.901
  0.032  -0.073  -0.061 -10.513   0.018  -0.023   0.058   0.045
  0.020   0.010   0.004   0.018 -10.380  -0.014  -0.007  -0.005
  0.898  -0.014  -0.009  -0.023  -0.014   6.366   0.007   0.015
 -0.014   0.957   0.027   0.058  -0.007   0.007   6.333  -0.014
 -0.009   0.027   0.901   0.045  -0.005   0.015  -0.014   6.350
 -0.023   0.058   0.045   1.020  -0.013   0.012  -0.041  -0.024
 -0.014  -0.007  -0.005  -0.013   0.916   0.005   0.004   0.008
  0.013  -0.000   0.009  -0.000   0.007  -0.011  -0.000  -0.007
  0.024  -0.000   0.015  -0.000   0.013  -0.020  -0.000  -0.013
 -0.006  -0.000  -0.006   0.000  -0.011   0.006   0.000   0.006
  0.000   0.012  -0.000  -0.007  -0.000   0.000  -0.011   0.000
  0.011   0.000   0.004  -0.000  -0.007  -0.010   0.000  -0.003
 -0.007  -0.000  -0.007  -0.000  -0.013   0.007   0.000   0.007
 -0.000   0.014  -0.000  -0.008  -0.000   0.000  -0.013   0.000
  0.013  -0.000   0.004  -0.000  -0.008  -0.013   0.000  -0.004
 pseudopotential strength for first ion, spin component:           2
-10.833  -0.036   0.256  -0.064  -0.060   1.283   0.028  -0.201
 -0.036 -10.786   0.074  -0.107  -0.021   0.028   1.251  -0.056
  0.256   0.074 -11.201   0.127   0.141  -0.201  -0.056   1.571
 -0.064  -0.107   0.127 -10.904  -0.034   0.048   0.087  -0.096
 -0.060  -0.021   0.141  -0.034 -10.758   0.045   0.016  -0.111
  1.283   0.028  -0.201   0.048   0.045   6.077  -0.020   0.148
  0.028   1.251  -0.056   0.087   0.016  -0.020   6.100   0.041
 -0.201  -0.056   1.571  -0.096  -0.111   0.148   0.041   5.865
  0.048   0.087  -0.096   1.347   0.026  -0.035  -0.065   0.070
  0.045   0.016  -0.111   0.026   1.226  -0.034  -0.011   0.081
  0.058   0.000   0.038  -0.000   0.032  -0.024  -0.000  -0.016
  0.106   0.000   0.070  -0.000   0.059  -0.042  -0.000  -0.028
 -0.006   0.000  -0.006   0.000  -0.011   0.006   0.000   0.006
  0.000   0.012  -0.000  -0.007  -0.000   0.000  -0.011   0.000
  0.011   0.000   0.004  -0.000  -0.008  -0.010   0.000  -0.003
 -0.007   0.000  -0.007   0.000  -0.013   0.007   0.000   0.007
  0.000   0.014  -0.000  -0.008  -0.000   0.000  -0.012   0.000
  0.013   0.000   0.004  -0.000  -0.009  -0.012   0.000  -0.004
 total augmentation occupancy for first ion, spin component:           1
  1.868  -0.030   0.133  -0.051  -0.055  -0.035   0.007  -0.016   0.012   0.021  -0.122  -0.028   0.023  -0.000  -0.025  -0.006
 -0.030   1.950   0.059  -0.030  -0.016   0.007  -0.073  -0.014   0.001   0.004  -0.001   0.000   0.001  -0.017  -0.000   0.000
  0.133   0.059   1.662   0.101   0.073  -0.016  -0.014  -0.003  -0.025  -0.008  -0.081  -0.019   0.018   0.000  -0.011  -0.006
 -0.051  -0.030   0.101   1.916  -0.028   0.012   0.001  -0.025  -0.071   0.006  -0.001   0.001   0.001   0.010  -0.001   0.000
 -0.055  -0.016   0.073  -0.028   1.937   0.021   0.004  -0.008   0.006  -0.061  -0.068  -0.015   0.025  -0.000   0.006  -0.012
 -0.035   0.007  -0.016   0.012   0.021   0.040   0.005  -0.023   0.009   0.014   0.119  -0.017   0.004   0.000  -0.014  -0.000
  0.007  -0.073  -0.014   0.001   0.004   0.005   0.019  -0.011   0.008   0.003  -0.002   0.000   0.000  -0.019   0.000  -0.000
 -0.016  -0.014  -0.003  -0.025  -0.008  -0.023  -0.011   0.078  -0.019  -0.013   0.078  -0.011   0.005   0.000  -0.003  -0.000
  0.012   0.001  -0.025  -0.071   0.006   0.009   0.008  -0.019   0.029   0.005  -0.004   0.001  -0.000   0.011  -0.000  -0.000
  0.021   0.004  -0.008   0.006  -0.061   0.014   0.003  -0.013   0.005   0.022   0.065  -0.009   0.014  -0.000   0.012  -0.000
 -0.122  -0.001  -0.081  -0.001  -0.068   0.119  -0.002   0.078  -0.004   0.065   1.645  -0.217  -0.119   0.001   0.069   0.013
 -0.028   0.000  -0.019   0.001  -0.015  -0.017   0.000  -0.011   0.001  -0.009  -0.217   0.041   0.009  -0.000  -0.005  -0.001
  0.023   0.001   0.018   0.001   0.025   0.004   0.000   0.005  -0.000   0.014  -0.119   0.009   0.144  -0.001   0.114  -0.015
 -0.000  -0.017   0.000   0.010  -0.000   0.000  -0.019   0.000   0.011  -0.000   0.001  -0.000  -0.001   0.337  -0.003   0.000
 -0.025  -0.000  -0.011  -0.001   0.006  -0.014   0.000  -0.003  -0.000   0.012   0.069  -0.005   0.114  -0.003   0.270  -0.013
 -0.006   0.000  -0.006   0.000  -0.012  -0.000  -0.000  -0.000  -0.000  -0.000   0.013  -0.001  -0.015   0.000  -0.013   0.002
  0.000   0.014  -0.000  -0.008  -0.000  -0.000   0.001  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.036   0.000  -0.000
  0.012   0.000   0.004  -0.000  -0.009   0.000  -0.000  -0.000   0.000  -0.000  -0.008   0.001  -0.013   0.000  -0.029   0.002
 total augmentation occupancy for first ion, spin component:           2
 -0.062  -0.027   0.128  -0.047  -0.038   0.034   0.010  -0.045   0.017   0.014   0.018  -0.014   0.002  -0.000  -0.001   0.000
 -0.027  -0.006   0.054  -0.020  -0.015   0.010   0.013  -0.019   0.007   0.005  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.128   0.054  -0.251   0.093   0.071  -0.045  -0.019   0.101  -0.033  -0.025   0.012  -0.009  -0.000   0.000   0.000   0.000
 -0.047  -0.020   0.093  -0.028  -0.026   0.017   0.007  -0.033   0.022   0.009  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.038  -0.015   0.071  -0.026  -0.015   0.014   0.005  -0.025   0.009   0.017   0.010  -0.008   0.001  -0.000  -0.001   0.000
  0.034   0.010  -0.045   0.017   0.014  -0.009  -0.003   0.015  -0.005  -0.004  -0.001  -0.000  -0.001   0.000   0.000  -0.000
  0.010   0.013  -0.019   0.007   0.005  -0.003  -0.002   0.006  -0.002  -0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.045  -0.019   0.101  -0.033  -0.025   0.015   0.006  -0.031   0.011   0.008  -0.001  -0.000   0.000  -0.000  -0.000  -0.000
  0.017   0.007  -0.033   0.022   0.009  -0.005  -0.002   0.011  -0.005  -0.003   0.000   0.000  -0.000   0.000   0.000   0.000
  0.014   0.005  -0.025   0.009   0.017  -0.004  -0.002   0.008  -0.003  -0.003  -0.001   0.000  -0.000  -0.000   0.001  -0.000
  0.018  -0.000   0.012  -0.000   0.010  -0.001   0.000  -0.001   0.000  -0.001   0.036  -0.008  -0.002   0.000   0.001   0.000
 -0.014  -0.000  -0.009  -0.000  -0.008  -0.000   0.000  -0.000   0.000   0.000  -0.008   0.002   0.000   0.000  -0.000   0.000
  0.002   0.000  -0.000   0.000   0.001  -0.001  -0.000   0.000  -0.000  -0.000  -0.002   0.000   0.001   0.000   0.003  -0.000
 -0.000   0.000   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   0.000  -0.000  -0.001   0.000   0.000  -0.000   0.000   0.001   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  -0.000   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  -0.000
 -0.000   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        0.365   0.363   9.114   9.842
  2        0.365   0.364   9.114   9.843
  3        0.365   0.365   9.114   9.843
  4        0.365   0.363   9.114   9.842
  5        0.365   0.365   9.114   9.843
  6        0.365   0.363   9.114   9.842
  7        0.365   0.364   9.114   9.843
  8        0.365   0.363   9.114   9.841
  9        0.365   0.364   9.114   9.843
 10        0.365   0.364   9.114   9.843
 11        0.402   0.429   9.064   9.895
 12        0.346   0.414   9.021   9.781
 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        0.637   0.049   0.000   0.685
 18        0.635   0.049   0.000   0.684
 19        0.637   0.048   0.000   0.685
 20        0.636   0.049   0.000   0.685
 21        0.636   0.049   0.000   0.685
 22        0.637   0.049   0.000   0.685
 23        0.635   0.049   0.000   0.684
 24        0.637   0.048   0.000   0.685
 25        0.635   0.049   0.000   0.685
 26        0.637   0.049   0.000   0.685
 27        0.636   0.049   0.000   0.685
 28        0.637   0.048   0.000   0.685
 29        0.635   0.049   0.000   0.684
 30        0.637   0.048   0.000   0.685
 31        0.636   0.049   0.000   0.685
 32        0.637   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        0.637   0.049   0.000   0.685
 36        0.636   0.049   0.000   0.685
 37        0.634   0.045   0.000   0.678
 38        0.642   0.043   0.000   0.685
 39        0.640   0.044   0.000   0.683
 40        0.641   0.043   0.000   0.684
 41        0.865   1.776   0.000   2.640
 42        0.863   1.700   0.000   2.563
 43        0.865   1.778   0.000   2.643
 44        0.863   1.700   0.000   2.563
 45        0.866   1.778   0.000   2.643
 46        0.863   1.700   0.000   2.563
 47        0.865   1.778   0.000   2.644
 48        0.863   1.701   0.000   2.563
 49        0.865   1.778   0.000   2.644
 50        0.863   1.701   0.000   2.563
 51        0.866   1.778   0.000   2.644
 52        0.863   1.700   0.000   2.563
 53        0.865   1.775   0.000   2.640
 54        0.863   1.700   0.000   2.562
 55        0.865   1.778   0.000   2.643
 56        0.863   1.700   0.000   2.563
 57        0.865   1.777   0.000   2.643
 58        0.863   1.700   0.000   2.563
 59        0.866   1.779   0.000   2.644
 60        0.863   1.701   0.000   2.564
 61        0.865   1.773   0.000   2.638
 62        0.865   1.706   0.000   2.571
 63        0.865   1.773   0.000   2.638
 64        0.865   1.706   0.000   2.571
 65        0.866   1.778   0.000   2.644
 66        0.863   1.700   0.000   2.563
 67        0.865   1.778   0.000   2.643
 68        0.863   1.700   0.000   2.563
 69        0.866   1.779   0.000   2.644
 70        0.863   1.701   0.000   2.564
 71        0.865   1.775   0.000   2.640
 72        0.863   1.700   0.000   2.562
 73        0.865   1.772   0.000   2.637
 74        0.865   1.706   0.000   2.571
 75        0.865   1.772   0.000   2.637
 76        0.865   1.706   0.000   2.571
 77        0.866   1.778   0.000   2.644
 78        0.863   1.701   0.000   2.564
 79        0.865   1.778   0.000   2.643
 80        0.863   1.700   0.000   2.563
 81        0.865   1.778   0.000   2.643
 82        0.863   1.700   0.000   2.563
 83        0.866   1.778   0.000   2.643
 84        0.863   1.700   0.000   2.563
 85        0.866   1.779   0.000   2.644
 86        0.863   1.701   0.000   2.564
 87        0.865   1.775   0.000   2.640
 88        0.863   1.700   0.000   2.562
 89        0.876   1.760   0.000   2.636
 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   1.761   0.000   2.637
 94        0.877   1.760   0.000   2.638
 95        0.875   1.758   0.000   2.633
 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   2.637
 99        0.877   1.760   0.000   2.638
100        0.875   1.759   0.000   2.634
101        0.877   1.761   0.000   2.638
102        0.876   1.760   0.000   2.636
103        0.876   1.760   0.000   2.636
104        0.875   1.758   0.000   2.633
105        0.877   1.761   0.000   2.638
106        0.875   1.758   0.000   2.633
107        0.876   1.760   0.000   2.636
108        0.876   1.760   0.000   2.636
109        0.876   1.760   0.000   2.636
110        0.876   1.760   0.000   2.636
111        0.876   1.760   0.000   2.637
112        0.876   1.760   0.000   2.636
113        0.841   1.804   0.000   2.646
114        1.576   3.541   0.000   5.118
115        1.576   3.542   0.000   5.118
116        1.576   3.541   0.000   5.118
117        1.576   3.543   0.000   5.119
118        1.576   3.543   0.000   5.119
119        1.576   3.542   0.000   5.118
120        1.576   3.542   0.000   5.118
121        1.576   3.542   0.000   5.118
122        1.576   3.542   0.000   5.118
123        1.576   3.543   0.000   5.119
124        1.579   3.524   0.000   5.103
125        1.579   3.550   0.000   5.129
126        1.576   3.542   0.000   5.118
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        1.579   3.523   0.000   5.102
131        1.580   3.548   0.000   5.128
132        1.576   3.543   0.000   5.119
133        1.576   3.542   0.000   5.118
134        1.576   3.542   0.000   5.118
135        1.576   3.541   0.000   5.118
136        1.576   3.543   0.000   5.119
137        1.576   3.541   0.000   5.117
138        1.576   3.542   0.000   5.118
139        1.576   3.542   0.000   5.118
140        1.576   3.541   0.000   5.117
141        1.576   3.543   0.000   5.119
142        1.576   3.542   0.000   5.118
143        1.576   3.542   0.000   5.118
144        1.576   3.542   0.000   5.118
145        1.576   3.542   0.000   5.118
146        1.576   3.542   0.000   5.118
147        1.576   3.543   0.000   5.119
148        1.580   3.548   0.000   5.128
149        1.579   3.523   0.000   5.102
150        1.576   3.542   0.000   5.118
151        1.576   3.542   0.000   5.118
152        1.576   3.542   0.000   5.119
153        1.576   3.542   0.000   5.118
154        1.580   3.549   0.000   5.129
155        1.579   3.524   0.000   5.103
156        1.576   3.543   0.000   5.119
157        1.576   3.542   0.000   5.118
158        1.576   3.542   0.000   5.118
159        1.576   3.541   0.000   5.117
160        1.576   3.543   0.000   5.118
161        1.576   3.541   0.000   5.118
162        1.603   3.130   0.000   4.733
------------------------------------------------
tot      162.854 306.441 109.225 578.520
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.005   0.003  -0.519  -0.510
  2       -0.005  -0.003   0.522   0.514
  3        0.005   0.003  -0.518  -0.510
  4       -0.006  -0.003   0.521   0.512
  5        0.005   0.003  -0.519  -0.511
  6       -0.005  -0.003   0.521   0.513
  7        0.005   0.003  -0.519  -0.510
  8       -0.006  -0.003   0.521   0.512
  9        0.006   0.003  -0.522  -0.514
 10       -0.006  -0.003   0.522   0.514
 11        0.002   0.001  -0.156  -0.153
 12       -0.010  -0.014   0.683   0.659
 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        0.002   0.001   0.000   0.004
 38        0.000   0.000   0.000   0.000
 39        0.000   0.000   0.000   0.000
 40        0.000   0.000   0.000   0.000
 41       -0.000  -0.000   0.000  -0.000
 42        0.000   0.000   0.000   0.000
 43       -0.000  -0.001   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  -0.000   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        0.001   0.005   0.000   0.006
 62       -0.000  -0.001   0.000  -0.001
 63        0.002   0.005   0.000   0.007
 64       -0.000  -0.001   0.000  -0.001
 65        0.000   0.000   0.000   0.001
 66        0.000   0.000   0.000   0.000
 67        0.000   0.001   0.000   0.001
 68        0.000   0.000   0.000   0.000
 69       -0.000  -0.001   0.000  -0.001
 70       -0.000  -0.000   0.000  -0.000
 71       -0.000   0.000   0.000   0.000
 72       -0.000  -0.000   0.000  -0.000
 73        0.001   0.005   0.000   0.006
 74       -0.000  -0.001   0.000  -0.001
 75        0.001   0.005   0.000   0.006
 76       -0.000  -0.001   0.000  -0.001
 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  -0.001   0.000  -0.001
 82       -0.000  -0.000   0.000  -0.000
 83        0.000   0.000   0.000   0.000
 84        0.000   0.000   0.000   0.000
 85        0.000   0.000   0.000   0.000
 86        0.000   0.000   0.000   0.000
 87        0.000   0.001   0.000   0.001
 88        0.000  -0.000   0.000  -0.000
 89       -0.000  -0.002   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  -0.001
 96        0.000   0.001   0.000   0.002
 97       -0.000  -0.001   0.000  -0.002
 98        0.000  -0.000   0.000  -0.000
 99        0.000   0.000   0.000   0.000
100        0.000   0.001   0.000   0.001
101       -0.000  -0.001   0.000  -0.001
102        0.000   0.001   0.000   0.002
103       -0.000   0.000   0.000   0.000
104       -0.000  -0.000   0.000  -0.001
105        0.000   0.000   0.000   0.000
106       -0.000  -0.000   0.000  -0.001
107        0.000   0.001   0.000   0.002
108       -0.000  -0.001   0.000  -0.002
109        0.000   0.000   0.000   0.000
110       -0.000  -0.000   0.000  -0.000
111       -0.000  -0.001   0.000  -0.002
112        0.000   0.001   0.000   0.002
113        0.001   0.009   0.000   0.010
114       -0.004  -0.079   0.000  -0.083
115        0.004   0.079   0.000   0.083
116       -0.004  -0.078   0.000  -0.083
117        0.004   0.077   0.000   0.082
118       -0.004  -0.078   0.000  -0.082
119        0.004   0.079   0.000   0.083
120       -0.004  -0.077   0.000  -0.081
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       -0.002  -0.026   0.000  -0.028
125        0.002   0.046   0.000   0.048
126       -0.004  -0.078   0.000  -0.082
127        0.004   0.079   0.000   0.083
128        0.004   0.078   0.000   0.082
129       -0.004  -0.077   0.000  -0.081
130       -0.002  -0.027   0.000  -0.028
131        0.001   0.046   0.000   0.047
132        0.004   0.078   0.000   0.082
133       -0.004  -0.079   0.000  -0.083
134        0.004   0.078   0.000   0.082
135       -0.004  -0.078   0.000  -0.083
136       -0.004  -0.078   0.000  -0.082
137        0.004   0.079   0.000   0.083
138        0.004   0.079   0.000   0.083
139       -0.004  -0.078   0.000  -0.082
140        0.004   0.079   0.000   0.083
141       -0.004  -0.078   0.000  -0.082
142        0.004   0.078   0.000   0.082
143       -0.004  -0.077   0.000  -0.081
144        0.004   0.078   0.000   0.083
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        0.001   0.045   0.000   0.047
149       -0.002  -0.026   0.000  -0.027
150        0.004   0.078   0.000   0.082
151       -0.004  -0.077   0.000  -0.082
152       -0.004  -0.078   0.000  -0.082
153        0.004   0.079   0.000   0.083
154        0.002   0.047   0.000   0.048
155       -0.002  -0.027   0.000  -0.028
156       -0.004  -0.078   0.000  -0.082
157        0.004   0.079   0.000   0.083
158       -0.004  -0.078   0.000  -0.082
159        0.004   0.079   0.000   0.083
160        0.004   0.078   0.000   0.082
161       -0.004  -0.079   0.000  -0.083
162        0.014   1.063   0.000   1.076
------------------------------------------------
tot        0.011   1.164   0.537   1.712
 
    FORLOC:  cpu time    0.1633: real time    0.1633
    FORNL :  cpu time    6.5063: real time    6.5240
    STRESS:  cpu time    7.9245: real time    7.9514
    FORCOR:  cpu time    0.8068: real time    0.8102
    OFIELD:  cpu time    0.0020: real time    0.0021

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

         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)   -9.69415

 E6    (eV) :    -6.6809
 E8    (eV) :    -3.0133
 % E8        : 31.08
    FORVDW:  cpu time    1.3352: real time    1.3442

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   562.88187   562.88187   562.88187
  Ewald   10184.76227 10785.87871 10474.12125   511.65023   459.87550   369.39329
  Hartree 24806.38462 25567.20244 25267.00149   479.12115   451.10101   346.07049
  E(xc)   -3414.59836 -3415.59381 -3415.64445    -0.01013     0.00989    -0.00492
  Local  -44137.86438-45501.48759-44889.93722  -991.47062  -911.37756  -715.69710
  n-local -1738.25486 -1735.43275 -1735.42853     0.06435     0.03850     0.03240
  augment  1441.52474  1444.94651  1444.93229    -0.02196     0.09919     0.01097
  Kinetic 12298.35575 12295.32451 12295.93258     1.24559     0.00696     0.51829
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.83670    -5.80990    -5.81350    -0.07828    -0.00408    -0.05404
  -------------------------------------------------------------------------------------
  Total      -2.64505    -2.09001    -1.95421     0.50034    -0.25060     0.26939
  in kB      -0.91360    -0.72189    -0.67498     0.17282    -0.08656     0.09305
  external pressure =       -0.77 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     4638.63
      direct lattice vectors                 reciprocal lattice vectors
    18.699900000  0.000000000  0.000000000     0.053476222 -0.030724116 -0.021720415
     9.319066399 16.220107429  0.000000000     0.000000000  0.061651873 -0.021787947
     9.316770087  5.404634341 15.293126297     0.000000000  0.000000000  0.065388854

  length of vectors
    18.699900000 18.706600000 18.705400000     0.065386956  0.065388593  0.065388854


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.417E+03 -.743E+03 0.787E+01   -.415E+03 0.740E+03 -.786E+01   -.173E+01 0.295E+01 -.131E-01
   -.434E+03 0.657E+03 0.190E+02   0.433E+03 -.654E+03 -.190E+02   0.178E+01 -.296E+01 -.623E-02
   -.419E+03 -.230E+03 -.658E+03   0.418E+03 0.229E+03 0.655E+03   0.179E+01 0.976E+00 0.277E+01
   0.418E+03 0.244E+03 0.679E+03   -.416E+03 -.243E+03 -.677E+03   -.173E+01 -.100E+01 -.278E+01
   -.420E+03 -.697E+03 0.261E+01   0.418E+03 0.694E+03 -.260E+01   0.179E+01 0.294E+01 -.272E-02
   0.417E+03 0.722E+03 0.434E+01   -.416E+03 -.719E+03 -.433E+01   -.173E+01 -.296E+01 -.156E-01
   -.434E+03 0.236E+03 0.612E+03   0.432E+03 -.235E+03 -.610E+03   0.181E+01 -.977E+00 -.277E+01
   0.417E+03 -.241E+03 -.703E+03   -.415E+03 0.240E+03 0.701E+03   -.171E+01 0.972E+00 0.280E+01
   -.717E+01 -.477E+03 0.672E+03   0.716E+01 0.475E+03 -.669E+03   0.812E-02 0.199E+01 -.281E+01
   -.722E+01 0.474E+03 -.674E+03   0.721E+01 -.473E+03 0.671E+03   0.931E-02 -.198E+01 0.280E+01
   0.730E+03 0.154E+02 0.121E+02   -.729E+03 -.154E+02 -.120E+02   -.125E+01 -.509E-01 -.357E-01
   -.622E+03 0.497E+02 0.356E+02   0.628E+03 -.497E+02 -.356E+02   -.665E+01 0.226E-01 0.378E-01
   -.867E+00 0.845E+02 -.190E+02   0.811E+00 -.906E+02 0.189E+02   0.542E-01 0.603E+01 0.120E+00
   0.648E+02 -.480E+02 -.339E+02   -.683E+02 0.520E+02 0.368E+02   0.341E+01 -.406E+01 -.287E+01
   -.871E+00 0.103E+02 0.860E+02   0.816E+00 -.124E+02 -.916E+02   0.535E-01 0.213E+01 0.565E+01
   -.646E+02 -.468E+02 -.331E+02   0.679E+02 0.509E+02 0.360E+02   -.334E+01 -.410E+01 -.290E+01
   0.833E+01 0.803E+02 -.331E+02   -.102E+02 -.853E+02 0.359E+02   0.183E+01 0.498E+01 -.288E+01
   -.716E+02 -.350E+02 -.194E+02   0.768E+02 0.380E+02 0.192E+02   -.524E+01 -.302E+01 0.125E+00
   0.754E+02 -.323E+02 -.348E+02   -.806E+02 0.332E+02 0.377E+02   0.521E+01 -.875E+00 -.288E+01
   -.102E+02 -.462E+01 0.850E+02   0.121E+02 0.569E+01 -.907E+02   -.185E+01 -.107E+01 0.564E+01
   -.101E+02 0.787E+02 -.327E+02   0.120E+02 -.837E+02 0.356E+02   -.185E+01 0.497E+01 -.289E+01
   0.837E+01 -.444E+01 0.867E+02   -.102E+02 0.550E+01 -.924E+02   0.183E+01 -.106E+01 0.565E+01
   -.716E+02 -.300E+02 -.265E+02   0.768E+02 0.309E+02 0.294E+02   -.524E+01 -.894E+00 -.289E+01
   0.754E+02 -.436E+02 -.187E+02   -.806E+02 0.466E+02 0.186E+02   0.521E+01 -.300E+01 0.136E+00
   -.662E+02 0.320E+02 0.273E+02   0.715E+02 -.350E+02 -.272E+02   -.524E+01 0.303E+01 -.114E+00
   0.884E+01 -.819E+02 0.328E+02   -.107E+02 0.869E+02 -.357E+02   0.182E+01 -.498E+01 0.288E+01
   -.915E+01 0.497E+01 -.860E+02   0.110E+02 -.603E+01 0.916E+02   -.184E+01 0.106E+01 -.565E+01
   0.770E+02 0.325E+02 0.345E+02   -.823E+02 -.334E+02 -.374E+02   0.521E+01 0.851E+00 0.289E+01
   -.663E+02 0.376E+02 0.205E+02   0.716E+02 -.385E+02 -.233E+02   -.525E+01 0.950E+00 0.287E+01
   0.770E+02 0.434E+02 0.193E+02   -.822E+02 -.464E+02 -.191E+02   0.521E+01 0.301E+01 -.148E+00
   -.902E+01 -.795E+02 0.333E+02   0.109E+02 0.844E+02 -.361E+02   -.183E+01 -.498E+01 0.288E+01
   0.894E+01 0.370E+01 -.881E+02   -.108E+02 -.476E+01 0.938E+02   0.183E+01 0.106E+01 -.565E+01
   -.662E+02 0.409E+02 0.289E+02   0.695E+02 -.450E+02 -.318E+02   -.333E+01 0.411E+01 0.291E+01
   0.971E+00 -.103E+02 -.879E+02   -.103E+01 0.125E+02 0.936E+02   0.585E-01 -.215E+01 -.564E+01
   0.647E+02 0.480E+02 0.339E+02   -.681E+02 -.521E+02 -.368E+02   0.337E+01 0.408E+01 0.289E+01
   0.955E+00 -.863E+02 0.199E+02   -.101E+01 0.923E+02 -.198E+02   0.578E-01 -.603E+01 -.122E+00
   -.620E+02 0.343E+02 0.254E+02   0.620E+02 -.387E+02 -.287E+02   0.912E-01 0.446E+01 0.328E+01
   0.792E+01 -.510E+01 -.203E+02   -.126E+02 0.537E+01 0.231E+02   0.470E+01 -.256E+00 -.284E+01
   -.445E+02 -.146E+02 0.306E+02   0.451E+02 0.191E+02 -.337E+02   -.565E+00 -.454E+01 0.308E+01
   -.814E+02 0.210E+02 -.900E+01   0.856E+02 -.214E+02 0.125E+02   -.424E+01 0.427E+00 -.349E+01
   -.106E+02 -.118E+02 -.947E+02   0.112E+02 0.122E+02 0.949E+02   -.620E+00 -.341E+00 -.177E+00
   -.169E+03 -.108E+03 -.971E+02   0.173E+03 0.110E+03 0.976E+02   -.455E+01 -.266E+01 -.432E+00
   0.701E+02 0.383E+02 0.492E+02   -.701E+02 -.383E+02 -.500E+02   -.858E-01 -.407E-01 0.760E+00
   0.201E+02 0.595E+01 0.221E+03   -.189E+02 -.526E+01 -.226E+03   -.122E+01 -.697E+00 0.515E+01
   0.180E+02 -.892E+02 0.319E+02   -.185E+02 0.895E+02 -.317E+02   0.603E+00 -.279E+00 -.261E+00
   0.171E+03 -.121E+03 -.532E+02   -.175E+03 0.122E+03 0.555E+02   0.454E+01 -.130E+01 -.236E+01
   -.735E+02 0.616E+02 0.247E+02   0.735E+02 -.623E+02 -.244E+02   0.679E-01 0.708E+00 -.304E+00
   -.238E+02 0.212E+03 -.587E+02   0.226E+02 -.217E+03 0.611E+02   0.115E+01 0.465E+01 -.237E+01
   -.737E+02 0.439E+02 0.499E+02   0.736E+02 -.438E+02 -.506E+02   0.668E-01 -.494E-01 0.770E+00
   -.240E+02 0.154E+02 0.220E+03   0.229E+02 -.148E+02 -.225E+03   0.115E+01 -.687E+00 0.517E+01
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 -----------------------------------------------------------------------------------------------
   0.353E+02 -.902E+00 -.104E+01   -.148E-11 -.540E-12 -.103E-11   -.353E+02 0.903E+00 0.104E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     22.68617     14.57245     15.28539        -0.003637      0.007145      0.000305
     23.92301     12.44957     15.28842         0.004228     -0.004615      0.000102
     23.95620      3.05961      8.63986         0.002670     -0.000570      0.002493
     22.71941      2.34998      6.63909        -0.003343     -0.004108     -0.009400
     23.95807      9.16513      0.00573         0.003565      0.001927     -0.001483
     22.72142      7.04210      0.00285        -0.003400     -0.009759     -0.000406
     23.92245     18.56191      6.64439         0.003019     -0.000953     -0.003512
     22.68641     19.26756      8.64685        -0.003964      0.002333      0.008108
      9.31831     11.52084      6.64327        -0.000347      0.003341     -0.006050
      9.31851     10.10233      8.64905         0.000071     -0.004622      0.005461
     26.96396     21.61605     15.28854        -0.003134     -0.000695     -0.000160
     29.84136     21.61176     15.28705        -0.014747      0.001436      0.001785
     18.64407      8.33923      0.43002        -0.001304     -0.010486      0.000020
     23.10065     15.87079     11.22419        -0.004520      0.001629      0.001251
     18.64255      3.18507      7.72041        -0.001011     -0.003229     -0.010335
     14.19217     15.88920     11.23698         0.002537      0.003267      0.002339
     12.06232     12.14305     11.22587        -0.001923     -0.007996      0.003518
     20.82272     12.05713      0.42817         0.009304      0.000769     -0.000138
     16.50983      4.42911     11.25212        -0.002586     -0.000811      0.001942
     25.27056     14.63530      7.71209         0.001647      0.000775     -0.008071
     25.26892     12.14669     11.23003         0.001959     -0.008952      0.004444
     12.06167     14.63117      7.70869        -0.002210      0.000789     -0.008275
     20.82106      4.42627     11.22523         0.009061      0.000525      0.000819
     16.51156     12.08357      0.42200        -0.002558      0.001997     -0.001210
     20.79416      9.55262     14.85968         0.011387     -0.002581      0.000118
     12.06167      9.47211      4.05983        -0.002751      0.005990     -0.003096
     25.26894      6.99528      7.58575         0.000995     -0.000897      0.006676
     16.48357     17.19644      4.02441        -0.004495     -0.000856     -0.004665
     20.79507     17.16801      4.06756         0.012092     -0.000960     -0.002020
     16.48352      9.52357     14.87961        -0.003294     -0.003885      0.000599
     25.26649      9.48507      4.06909         0.001648      0.005733     -0.003271
     12.05914      6.98271      7.57664        -0.002782     -0.001987      0.007735
     14.19413      5.72702      4.04975         0.003076     -0.005463     -0.003972
     18.61219     18.43887      7.55911        -0.000663      0.002118      0.006763
     23.12067      5.74822      4.06456        -0.006128     -0.004963     -0.003409
     18.61273     13.26997     14.86719        -0.000599      0.007370     -0.000406
     13.22278      1.85908      1.32845         0.016484      0.020010      0.008068
     12.30776      2.79722      2.54695        -0.000060      0.010470     -0.005372
     13.35565      3.64603      1.36754         0.004498      0.015381      0.010293
     14.08824      2.66065      2.67427        -0.006037      0.022344      0.014549
     17.44660     10.13624      0.44788        -0.003898     -0.009200      0.000499
     16.15097      9.38860      0.36638         0.008470     -0.000367     -0.003665
     24.12345     13.97347     11.36622        -0.000665     -0.005698      0.001721
     23.74967     13.75918     12.79965         0.001510      0.002795     -0.000611
     19.86856      3.79776      9.39021         0.003954     -0.000218     -0.004377
     21.16177      3.46874      8.70868        -0.009934     -0.005003     -0.004266
     13.18780     15.37925      9.39315         0.002099      0.005679     -0.007145
     13.54420     16.66490      8.71578        -0.001432     -0.000721      0.001137
     13.18843     13.98046     11.37007         0.001588     -0.004123      0.007893
     13.54524     13.76975     12.80775        -0.001682     -0.001248     -0.000107
     19.87012     10.11772      0.44935         0.004153     -0.005627      0.000487
     21.16324      9.36562      0.36674        -0.010019     -0.008796     -0.003777
     17.44476      3.80267      9.40773        -0.004907     -0.002794     -0.008432
     16.14898      3.47584      8.73000         0.008342     -0.003432      0.001853
     24.12460     15.37265      9.38858        -0.001073     -0.000913     -0.004338
     23.75175     16.65302      8.70898         0.000568      0.001968      0.002994
     25.34466     13.27936      9.39207         0.000906     -0.006960     -0.000524
     26.27582     12.32184      8.71499        -0.000017      0.002632      0.000798
     11.99219     13.27298      9.38656        -0.001993     -0.005970     -0.003381
     11.06997     12.31098      8.70626        -0.003230      0.005335      0.001729
     18.67005      4.49741     11.37648         0.003748     -0.002805     -0.001061
     18.73262      4.91527     12.81781        -0.000221     -0.002599     -0.007790
     18.67176     12.22357      0.44461         0.005189      0.002122     -0.001999
     18.73410     13.72133      0.35694         0.000602     -0.011460     -0.001695
     19.83995     11.49243     14.84191         0.009395      0.002827     -0.000204
     21.13215     12.24570     14.91883        -0.010818      0.002791      0.001579
     13.19073      7.63615      3.91725         0.000709      0.001972     -0.009193
     13.55583      7.84836      2.48158        -0.004114     -0.002146      0.000374
     24.13365      6.25258      5.90459        -0.008436     -0.005101     -0.002800
     23.76803      4.96954      6.58121         0.002241     -0.001090      0.000414
     17.41619     17.82216      5.87030        -0.008202     -0.001443      0.002915
     16.12057     18.15314      6.54651         0.007441      0.003970     -0.004394
     18.64409     17.11326      3.90791         0.004234     -0.001328     -0.005353
     18.70978     16.69039      2.46773        -0.011017     -0.000385      0.006466
     18.64422      9.38573     14.84881         0.001701     -0.004743      0.001556
     18.71022      7.88704     14.93000        -0.005373      0.002367      0.000083
     25.34014      8.35270      5.90707        -0.001378      0.004494      0.001767
     26.26629      9.31237      6.58590         0.001493     -0.003900     -0.004296
     11.98648      8.34020      5.89808        -0.001872      0.001631      0.003550
     11.06085      9.30100      6.57757        -0.002398     -0.000641     -0.001236
     13.18912      6.23684      5.89346         0.001150     -0.007988      0.005955
     13.55288      4.95319      6.57144        -0.004476     -0.000375     -0.001949
     19.83980     17.81310      5.89555         0.007358     -0.001931      0.004003
     21.13211     18.14053      6.57920        -0.009873      0.003954      0.000868
     24.13274      7.65165      3.92799        -0.006766     -0.003452     -0.003676
     23.76761      7.86224      2.49276         0.001537     -0.002790     -0.001426
     17.41641     11.47237     14.85341        -0.008177      0.001558     -0.000806
     16.12067     12.22045     14.93699         0.006660     -0.004954      0.004734
     18.65345      9.42672      0.45068        -0.005186      0.022776      0.004461
     23.71603     15.13825     10.70630         0.002440     -0.010065     -0.008469
     18.65181      3.56814      8.73838        -0.003813      0.011097      0.019036
     13.58977     15.14955     10.71381        -0.004920     -0.011535     -0.007840
     12.39128     13.04080     10.70723         0.007421      0.013431     -0.012771
     19.87960     11.51566      0.44963        -0.014727     -0.009521      0.002436
     17.45054      4.26903     10.72912         0.015044     -0.001330     -0.001460
     24.93768     14.44318      8.72978        -0.009643     -0.004054      0.016076
     24.93671     13.04240     10.70981        -0.010522      0.017933     -0.013724
     12.39081     14.44113      8.72785         0.007457     -0.006501      0.016181
     19.87797      4.26545     10.70766        -0.015186     -0.000875     -0.011545
     17.45236     11.53730      0.44583         0.014178     -0.001918      0.000815
     19.85135     10.09441     14.84082        -0.018478      0.012223     -0.001735
     12.38972      8.57398      4.57861         0.005824     -0.012433      0.009505
     24.93812      7.18624      6.56719        -0.007457      0.009367     -0.010626
     17.42346     17.35211      4.55003         0.023153      0.003528      0.007383
     19.85122     17.33860      4.58043        -0.019547      0.003368      0.013562
     17.42362     10.07087     14.85353         0.019645      0.004735     -0.000408
     24.93680      8.58755      4.58790        -0.006933     -0.009137      0.013624
     12.38828      7.17304      6.55745         0.005331      0.006746     -0.016602
     13.59171      6.46660      4.57301        -0.010311      0.015123      0.009245
     18.62239     18.05224      6.54239         0.001695     -0.007685     -0.013547
     23.72896      6.48437      4.58539         0.007301      0.018936      0.014235
     18.62273     12.18240     14.84612         0.000207     -0.016897     -0.003469
     13.24404      2.74306      1.97969         0.004694      0.015242      0.006078
     15.08094     10.08587      0.31706        -0.006951      0.003311     -0.005235
     24.19201     12.69814     13.35854         0.003048     -0.003646      0.003634
     22.23163      3.65564      9.38194         0.006169     -0.005759     -0.001959
     13.09325     16.83640      7.53174        -0.001155      0.001393     -0.002959
     14.24419     14.68128     13.36848        -0.001318      0.002337      0.001312
     21.08607      8.09056      0.31824         0.001082     -0.009412     -0.004278
     16.22480      3.00795      7.54270        -0.003976     -0.005173      0.000782
     23.04597     17.47952      9.38245         0.000873      0.003700      0.001397
     26.64579     12.61935      7.52810         0.005688     -0.000437     -0.003231
     10.70163     11.29042      9.38201        -0.006772     -0.002127      0.002860
     17.59568      5.05762     13.41390        -0.001503     -0.002247      0.003933
     19.87415     14.25125      0.30839         0.010710     -0.003258     -0.003400
     21.05467     13.52082     14.96248         0.003053      0.008077      0.004557
     14.25837      6.93731      1.92473        -0.000698     -0.005374     -0.002610
     23.06741      4.14015      5.90611         0.002836     -0.004056     -0.003148
     16.19708     18.62508      7.73218        -0.003937      0.002498      0.001864
     17.57321     16.55330      1.86844         0.003843      0.000302     -0.002449
     19.84978      7.35645     14.97127         0.009396      0.003640      0.004378
     26.63569      9.01485      7.77282         0.007002     -0.002683      0.003895
     10.69163     10.32157      5.90209        -0.005580      0.002671     -0.002186
     13.10693      4.78092      7.75732        -0.001739     -0.001329      0.004600
     22.20232     17.95319      5.90679         0.008121      0.001733      0.002249
     24.21309      8.92269      1.93509         0.004707      0.000921     -0.004673
     15.05009     11.52384     14.98315        -0.006903     -0.005158      0.003481
     22.20267     11.54914     14.96690         0.009120      0.001022      0.004652
     13.10915      8.90850      1.92334        -0.001666      0.002101     -0.002472
     15.05010     17.96530      5.87402        -0.007970      0.002178     -0.006192
     24.21297      4.79702      7.76709         0.003948     -0.003438      0.002758
     23.06736      6.94921      1.93544         0.003578     -0.003600     -0.002338
     16.19700     13.49568     14.98592        -0.002302      0.002728      0.001736
     21.05376     18.61166      7.76491         0.001561      0.006754      0.009811
     14.25383      4.12344      5.89765         0.000299     -0.004952     -0.003895
     10.69154      9.00413      7.76483        -0.005238     -0.001786      0.004017
     26.63578     10.33229      5.90976         0.006856      0.001802     -0.003072
     19.84896     16.53766      1.95760         0.013862      0.000844      0.001746
     17.57347      7.27510     14.98219         0.002204     -0.002117     -0.001575
     16.22722      8.11332      0.32053        -0.003348     -0.001543     -0.005468
     23.04471     14.67029     13.35449         0.000522      0.002639      0.003780
     14.24341     17.49709      9.38845        -0.001928      0.002117      0.001460
     21.08458      2.99847      7.52258         0.000970     -0.007585     -0.009154
     19.87246      5.05967     13.33009         0.010248     -0.001262     -0.003358
     17.59720     14.33197      0.30643        -0.000175      0.003313      0.000283
     10.70124     12.60821      7.51900        -0.006767      0.001366     -0.002205
     26.64639     11.30225      9.39112         0.005199     -0.002846      0.000833
     24.19543     16.82674      7.52280         0.003187      0.002299     -0.004018
     15.07905      3.66076      9.40425        -0.006779     -0.004503      0.004876
     13.09470     12.71009     13.36364        -0.001165     -0.000312      0.001416
     22.23300     10.06277      0.31911         0.008202     -0.002448     -0.004261
     12.99241      0.01107      0.00661        -0.021909      0.001905      0.000374
 -----------------------------------------------------------------------------------
    total drift:                               -0.009455      0.001915      0.001427


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1142.34825596 eV

  energy  without entropy=    -1142.34825596  energy(sigma->0) =    -1142.34825596
 


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


    POTLOK:  cpu time    0.8132: real time    0.8161


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


 stress matrix after NEB project (eV)
     -2.64505      0.50034      0.26939
      0.50034     -2.09001     -0.25060
      0.26939     -0.25060     -1.95421
  FORCES: max atom, RMS     0.027338    0.011147
  FORCE total and by dimension    0.141873    0.023153
  Stress total and by dimension    3.994341    2.645050
 writing wavefunctions
     LOOP+:  cpu time   89.0502: real time   89.6700
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.365   0.363   9.114   9.842
  2        0.365   0.364   9.114   9.843
  3        0.365   0.365   9.114   9.843
  4        0.365   0.363   9.114   9.842
  5        0.365   0.365   9.114   9.843
  6        0.365   0.363   9.114   9.842
  7        0.365   0.364   9.114   9.843
  8        0.365   0.363   9.114   9.841
  9        0.365   0.364   9.114   9.843
 10        0.365   0.364   9.114   9.843
 11        0.402   0.429   9.064   9.895
 12        0.346   0.414   9.021   9.781
 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        0.637   0.049   0.000   0.685
 18        0.635   0.049   0.000   0.684
 19        0.637   0.048   0.000   0.685
 20        0.636   0.049   0.000   0.685
 21        0.636   0.049   0.000   0.685
 22        0.637   0.049   0.000   0.685
 23        0.635   0.049   0.000   0.684
 24        0.637   0.048   0.000   0.685
 25        0.635   0.049   0.000   0.685
 26        0.637   0.049   0.000   0.685
 27        0.636   0.049   0.000   0.685
 28        0.637   0.048   0.000   0.685
 29        0.635   0.049   0.000   0.684
 30        0.637   0.048   0.000   0.685
 31        0.636   0.049   0.000   0.685
 32        0.637   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        0.637   0.049   0.000   0.685
 36        0.636   0.049   0.000   0.685
 37        0.634   0.045   0.000   0.678
 38        0.642   0.043   0.000   0.685
 39        0.640   0.044   0.000   0.683
 40        0.641   0.043   0.000   0.684
 41        0.865   1.776   0.000   2.640
 42        0.863   1.700   0.000   2.563
 43        0.865   1.778   0.000   2.643
 44        0.863   1.700   0.000   2.563
 45        0.866   1.778   0.000   2.643
 46        0.863   1.700   0.000   2.563
 47        0.865   1.778   0.000   2.644
 48        0.863   1.701   0.000   2.563
 49        0.865   1.778   0.000   2.644
 50        0.863   1.701   0.000   2.563
 51        0.866   1.778   0.000   2.644
 52        0.863   1.700   0.000   2.563
 53        0.865   1.775   0.000   2.640
 54        0.863   1.700   0.000   2.562
 55        0.865   1.778   0.000   2.643
 56        0.863   1.700   0.000   2.563
 57        0.865   1.777   0.000   2.643
 58        0.863   1.700   0.000   2.563
 59        0.866   1.779   0.000   2.644
 60        0.863   1.701   0.000   2.564
 61        0.865   1.773   0.000   2.638
 62        0.865   1.706   0.000   2.571
 63        0.865   1.773   0.000   2.638
 64        0.865   1.706   0.000   2.571
 65        0.866   1.778   0.000   2.644
 66        0.863   1.700   0.000   2.563
 67        0.865   1.778   0.000   2.643
 68        0.863   1.700   0.000   2.563
 69        0.866   1.779   0.000   2.644
 70        0.863   1.701   0.000   2.564
 71        0.865   1.775   0.000   2.640
 72        0.863   1.700   0.000   2.562
 73        0.865   1.772   0.000   2.637
 74        0.865   1.706   0.000   2.571
 75        0.865   1.772   0.000   2.637
 76        0.865   1.706   0.000   2.571
 77        0.866   1.778   0.000   2.644
 78        0.863   1.701   0.000   2.564
 79        0.865   1.778   0.000   2.643
 80        0.863   1.700   0.000   2.563
 81        0.865   1.778   0.000   2.643
 82        0.863   1.700   0.000   2.563
 83        0.866   1.778   0.000   2.643
 84        0.863   1.700   0.000   2.563
 85        0.866   1.779   0.000   2.644
 86        0.863   1.701   0.000   2.564
 87        0.865   1.775   0.000   2.640
 88        0.863   1.700   0.000   2.562
 89        0.876   1.760   0.000   2.636
 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   1.761   0.000   2.637
 94        0.877   1.760   0.000   2.638
 95        0.875   1.758   0.000   2.633
 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   2.637
 99        0.877   1.760   0.000   2.638
100        0.875   1.759   0.000   2.634
101        0.877   1.761   0.000   2.638
102        0.876   1.760   0.000   2.636
103        0.876   1.760   0.000   2.636
104        0.875   1.758   0.000   2.633
105        0.877   1.761   0.000   2.638
106        0.875   1.758   0.000   2.633
107        0.876   1.760   0.000   2.636
108        0.876   1.760   0.000   2.636
109        0.876   1.760   0.000   2.636
110        0.876   1.760   0.000   2.636
111        0.876   1.760   0.000   2.637
112        0.876   1.760   0.000   2.636
113        0.841   1.804   0.000   2.646
114        1.576   3.541   0.000   5.118
115        1.576   3.542   0.000   5.118
116        1.576   3.541   0.000   5.118
117        1.576   3.543   0.000   5.119
118        1.576   3.543   0.000   5.119
119        1.576   3.542   0.000   5.118
120        1.576   3.542   0.000   5.118
121        1.576   3.542   0.000   5.118
122        1.576   3.542   0.000   5.118
123        1.576   3.543   0.000   5.119
124        1.579   3.524   0.000   5.103
125        1.579   3.550   0.000   5.129
126        1.576   3.542   0.000   5.118
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        1.579   3.523   0.000   5.102
131        1.580   3.548   0.000   5.128
132        1.576   3.543   0.000   5.119
133        1.576   3.542   0.000   5.118
134        1.576   3.542   0.000   5.118
135        1.576   3.541   0.000   5.118
136        1.576   3.543   0.000   5.119
137        1.576   3.541   0.000   5.117
138        1.576   3.542   0.000   5.118
139        1.576   3.542   0.000   5.118
140        1.576   3.541   0.000   5.117
141        1.576   3.543   0.000   5.119
142        1.576   3.542   0.000   5.118
143        1.576   3.542   0.000   5.118
144        1.576   3.542   0.000   5.118
145        1.576   3.542   0.000   5.118
146        1.576   3.542   0.000   5.118
147        1.576   3.543   0.000   5.119
148        1.580   3.548   0.000   5.128
149        1.579   3.523   0.000   5.102
150        1.576   3.542   0.000   5.118
151        1.576   3.542   0.000   5.118
152        1.576   3.542   0.000   5.119
153        1.576   3.542   0.000   5.118
154        1.580   3.549   0.000   5.129
155        1.579   3.524   0.000   5.103
156        1.576   3.543   0.000   5.119
157        1.576   3.542   0.000   5.118
158        1.576   3.542   0.000   5.118
159        1.576   3.541   0.000   5.117
160        1.576   3.543   0.000   5.118
161        1.576   3.541   0.000   5.118
162        1.603   3.130   0.000   4.733
------------------------------------------------
tot      162.854 306.441 109.225 578.520
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.005   0.003  -0.519  -0.510
  2       -0.005  -0.003   0.522   0.514
  3        0.005   0.003  -0.518  -0.510
  4       -0.006  -0.003   0.521   0.512
  5        0.005   0.003  -0.519  -0.511
  6       -0.005  -0.003   0.521   0.513
  7        0.005   0.003  -0.519  -0.510
  8       -0.006  -0.003   0.521   0.512
  9        0.006   0.003  -0.522  -0.514
 10       -0.006  -0.003   0.522   0.514
 11        0.002   0.001  -0.156  -0.153
 12       -0.010  -0.014   0.683   0.659
 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        0.002   0.001   0.000   0.004
 38        0.000   0.000   0.000   0.000
 39        0.000   0.000   0.000   0.000
 40        0.000   0.000   0.000   0.000
 41       -0.000  -0.000   0.000  -0.000
 42        0.000   0.000   0.000   0.000
 43       -0.000  -0.001   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  -0.000   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        0.001   0.005   0.000   0.006
 62       -0.000  -0.001   0.000  -0.001
 63        0.002   0.005   0.000   0.007
 64       -0.000  -0.001   0.000  -0.001
 65        0.000   0.000   0.000   0.001
 66        0.000   0.000   0.000   0.000
 67        0.000   0.001   0.000   0.001
 68        0.000   0.000   0.000   0.000
 69       -0.000  -0.001   0.000  -0.001
 70       -0.000  -0.000   0.000  -0.000
 71       -0.000   0.000   0.000   0.000
 72       -0.000  -0.000   0.000  -0.000
 73        0.001   0.005   0.000   0.006
 74       -0.000  -0.001   0.000  -0.001
 75        0.001   0.005   0.000   0.006
 76       -0.000  -0.001   0.000  -0.001
 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  -0.001   0.000  -0.001
 82       -0.000  -0.000   0.000  -0.000
 83        0.000   0.000   0.000   0.000
 84        0.000   0.000   0.000   0.000
 85        0.000   0.000   0.000   0.000
 86        0.000   0.000   0.000   0.000
 87        0.000   0.001   0.000   0.001
 88        0.000  -0.000   0.000  -0.000
 89       -0.000  -0.002   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  -0.001
 96        0.000   0.001   0.000   0.002
 97       -0.000  -0.001   0.000  -0.002
 98        0.000  -0.000   0.000  -0.000
 99        0.000   0.000   0.000   0.000
100        0.000   0.001   0.000   0.001
101       -0.000  -0.001   0.000  -0.001
102        0.000   0.001   0.000   0.002
103       -0.000   0.000   0.000   0.000
104       -0.000  -0.000   0.000  -0.001
105        0.000   0.000   0.000   0.000
106       -0.000  -0.000   0.000  -0.001
107        0.000   0.001   0.000   0.002
108       -0.000  -0.001   0.000  -0.002
109        0.000   0.000   0.000   0.000
110       -0.000  -0.000   0.000  -0.000
111       -0.000  -0.001   0.000  -0.002
112        0.000   0.001   0.000   0.002
113        0.001   0.009   0.000   0.010
114       -0.004  -0.079   0.000  -0.083
115        0.004   0.079   0.000   0.083
116       -0.004  -0.078   0.000  -0.083
117        0.004   0.077   0.000   0.082
118       -0.004  -0.078   0.000  -0.082
119        0.004   0.079   0.000   0.083
120       -0.004  -0.077   0.000  -0.081
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       -0.002  -0.026   0.000  -0.028
125        0.002   0.046   0.000   0.048
126       -0.004  -0.078   0.000  -0.082
127        0.004   0.079   0.000   0.083
128        0.004   0.078   0.000   0.082
129       -0.004  -0.077   0.000  -0.081
130       -0.002  -0.027   0.000  -0.028
131        0.001   0.046   0.000   0.047
132        0.004   0.078   0.000   0.082
133       -0.004  -0.079   0.000  -0.083
134        0.004   0.078   0.000   0.082
135       -0.004  -0.078   0.000  -0.083
136       -0.004  -0.078   0.000  -0.082
137        0.004   0.079   0.000   0.083
138        0.004   0.079   0.000   0.083
139       -0.004  -0.078   0.000  -0.082
140        0.004   0.079   0.000   0.083
141       -0.004  -0.078   0.000  -0.082
142        0.004   0.078   0.000   0.082
143       -0.004  -0.077   0.000  -0.081
144        0.004   0.078   0.000   0.083
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        0.001   0.045   0.000   0.047
149       -0.002  -0.026   0.000  -0.027
150        0.004   0.078   0.000   0.082
151       -0.004  -0.077   0.000  -0.082
152       -0.004  -0.078   0.000  -0.082
153        0.004   0.079   0.000   0.083
154        0.002   0.047   0.000   0.048
155       -0.002  -0.027   0.000  -0.028
156       -0.004  -0.078   0.000  -0.082
157        0.004   0.079   0.000   0.083
158       -0.004  -0.078   0.000  -0.082
159        0.004   0.079   0.000   0.083
160        0.004   0.078   0.000   0.082
161       -0.004  -0.079   0.000  -0.083
162        0.014   1.063   0.000   1.076
------------------------------------------------
tot        0.011   1.164   0.537   1.712
 

 total amount of memory used by VASP on root node   136346. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      19800. kBytes
   fftplans  :      13624. kBytes
   grid      :      44728. kBytes
   one-center:        264. kBytes
   wavefun   :      27930. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      212.248
                            User time (sec):      208.902
                          System time (sec):        3.346
                         Elapsed time (sec):      215.529
  
                   Maximum memory used (kb):      430108.
                   Average memory used (kb):           0.
  
                          Minor page faults:        80723
                          Major page faults:            9
                 Voluntary context switches:         7072
