 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.08.04  17:59:14
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   10 groups


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


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

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

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

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

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


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


 ion  position               nearest neighbor table
   1  0.434  0.565  1.000- 109 1.96 121 1.96 134 1.97 146 1.97   2 2.46
   2  0.565  0.434  1.000- 122 1.97 110 1.97 133 1.97 145 1.97   1 2.46
   3  0.999  0.000  0.566- 147 1.96 136 1.96 124 1.97 111 1.97   4 2.46
   4  0.999  0.000  0.435- 112 1.96 123 1.96 148 1.97 135 1.97   3 2.46
   5  0.999  0.566  0.000- 113 1.96 131 1.96 138 1.97 156 1.97   6 2.46
   6  0.999  0.435  0.000- 155 1.96 137 1.96 114 1.97 132 1.97   5 2.46
   7  0.565  1.000  0.434- 140 1.97 153 1.97 130 1.97 115 1.97   8 2.46
   8  0.434  1.000  0.565- 154 1.96 139 1.96 129 1.97 116 1.97   7 2.46
   9  1.000  0.566  0.434- 142 1.96 151 1.96 117 1.97 128 1.97  10 2.46
  10  1.000  0.434  0.566- 127 1.96 118 1.96 152 1.97 141 1.97   9 2.46
  11  0.444  1.000  1.000- 144 1.91 125 1.91 150 1.92 119 1.92
  12  0.596  1.000  1.000- 157 1.79 149 2.07 120 2.07 126 2.09 143 2.09
  13  0.733  0.504  0.029-  85 1.09
  14  0.504  0.734  0.734-  86 1.09
  15  0.733  0.029  0.504-  87 1.09
  16  0.027  0.734  0.735-  88 1.09
  17  0.029  0.504  0.734-  89 1.09
  18  0.733  0.735  0.028-  90 1.09
  19  0.502  0.029  0.734-  91 1.09
  20  0.734  0.734  0.504-  92 1.09
  21  0.734  0.504  0.734-  93 1.09
  22  0.028  0.734  0.504-  94 1.09
  23  0.732  0.029  0.735-  95 1.09
  24  0.502  0.734  0.028-  96 1.09
  25  0.495  0.266  0.972-  97 1.09
  26  0.266  0.496  0.266-  98 1.09
  27  0.971  0.266  0.496-  99 1.09
  28  0.265  0.972  0.265- 100 1.09
  29  0.496  0.971  0.266- 101 1.09
  30  0.265  0.265  0.972- 102 1.09
  31  0.971  0.496  0.266- 103 1.09
  32  0.266  0.266  0.496- 104 1.09
  33  0.495  0.266  0.266- 105 1.09
  34  0.265  0.971  0.495- 106 1.09
  35  0.972  0.266  0.266- 107 1.09
  36  0.265  0.495  0.971- 108 1.09
  37  0.612  0.614  0.030-  85 1.40  96 1.40  38 1.50
  38  0.568  0.569  0.024- 145 1.28 109 1.28  37 1.50
  39  0.614  0.614  0.743-  86 1.40  93 1.40  40 1.50
  40  0.570  0.570  0.837- 110 1.28 146 1.28  39 1.50
  41  0.742  0.030  0.614-  95 1.40  87 1.40  42 1.50
  42  0.836  0.024  0.570- 111 1.28 148 1.28  41 1.50
  43  0.029  0.743  0.614-  94 1.40  88 1.40  44 1.50
  44  0.023  0.837  0.570- 147 1.28 112 1.28  43 1.50
  45  0.029  0.614  0.743-  89 1.40  88 1.40  46 1.50
  46  0.023  0.570  0.837- 113 1.28 155 1.28  45 1.50
  47  0.742  0.614  0.030-  90 1.40  85 1.40  48 1.50
  48  0.836  0.570  0.024- 156 1.28 114 1.28  47 1.50
  49  0.612  0.030  0.614-  87 1.40  91 1.40  50 1.50
  50  0.568  0.025  0.569- 115 1.28 154 1.28  49 1.50
  51  0.614  0.743  0.614-  92 1.40  86 1.40  52 1.50
  52  0.570  0.837  0.570- 153 1.28 116 1.28  51 1.50
  53  0.743  0.614  0.614-  92 1.40  93 1.40  54 1.50
  54  0.837  0.570  0.570- 152 1.28 117 1.28  53 1.50
  55  0.030  0.614  0.614-  89 1.40  94 1.40  56 1.50
  56  0.025  0.569  0.569- 151 1.28 118 1.28  55 1.50
  57  0.612  0.030  0.744-  91 1.40  95 1.40  58 1.50
  58  0.570  0.024  0.838- 149 1.26 119 1.29  57 1.50
  59  0.613  0.744  0.029-  96 1.40  90 1.40  60 1.50
  60  0.571  0.838  0.023- 120 1.26 150 1.29  59 1.50
  61  0.386  0.386  0.970-  97 1.40 108 1.40  62 1.50
  62  0.430  0.430  0.975- 133 1.28 121 1.28  61 1.50
  63  0.386  0.386  0.257-  98 1.40 105 1.40  64 1.50
  64  0.430  0.430  0.163- 122 1.28 134 1.28  63 1.50
  65  0.970  0.257  0.386-  99 1.40 107 1.40  66 1.50
  66  0.976  0.163  0.430- 136 1.28 123 1.28  65 1.50
  67  0.256  0.970  0.385- 106 1.40 100 1.40  68 1.50
  68  0.162  0.976  0.429- 124 1.28 135 1.28  67 1.50
  69  0.386  0.970  0.256- 100 1.40 101 1.40  70 1.50
  70  0.433  0.976  0.162- 143 1.26 125 1.29  69 1.50
  71  0.386  0.256  0.971- 102 1.40  97 1.40  72 1.50
  72  0.433  0.162  0.976- 126 1.26 144 1.29  71 1.50
  73  0.970  0.386  0.386- 103 1.40  99 1.40  74 1.50
  74  0.975  0.431  0.431- 127 1.28 142 1.28  73 1.50
  75  0.257  0.386  0.386-  98 1.40 104 1.40  76 1.50
  76  0.163  0.430  0.430- 128 1.28 141 1.28  75 1.50
  77  0.386  0.257  0.386- 105 1.40 104 1.40  78 1.50
  78  0.430  0.163  0.430- 140 1.28 129 1.28  77 1.50
  79  0.386  0.970  0.386- 101 1.40 106 1.40  80 1.50
  80  0.430  0.975  0.430- 130 1.28 139 1.28  79 1.50
  81  0.970  0.386  0.257- 103 1.40 107 1.40  82 1.50
  82  0.976  0.430  0.163- 131 1.28 137 1.28  81 1.50
  83  0.256  0.385  0.971- 108 1.40 102 1.40  84 1.50
  84  0.162  0.429  0.976- 138 1.28 132 1.28  83 1.50
  85  0.699  0.571  0.030-  13 1.09  47 1.40  37 1.40
  86  0.571  0.700  0.700-  14 1.09  39 1.40  51 1.40
  87  0.699  0.030  0.571-  15 1.09  41 1.40  49 1.40
  88  0.029  0.700  0.700-  16 1.09  45 1.40  43 1.40
  89  0.030  0.571  0.700-  17 1.09  55 1.40  45 1.40
  90  0.699  0.701  0.030-  18 1.09  47 1.40  59 1.40
  91  0.569  0.030  0.700-  19 1.09  57 1.40  49 1.40
  92  0.700  0.700  0.571-  20 1.09  53 1.40  51 1.40
  93  0.700  0.571  0.700-  21 1.09  53 1.40  39 1.40
  94  0.030  0.700  0.571-  22 1.09  55 1.40  43 1.40
  95  0.699  0.030  0.701-  23 1.09  41 1.40  57 1.40
  96  0.569  0.701  0.030-  24 1.09  59 1.40  37 1.40
  97  0.429  0.300  0.970-  25 1.09  61 1.40  71 1.40
  98  0.300  0.429  0.300-  26 1.09  75 1.40  63 1.40
  99  0.970  0.300  0.430-  27 1.09  73 1.40  65 1.40
 100  0.299  0.970  0.299-  28 1.09  69 1.40  67 1.40
 101  0.429  0.970  0.300-  29 1.09  79 1.40  69 1.40
 102  0.299  0.299  0.971-  30 1.09  71 1.40  83 1.40
 103  0.970  0.430  0.300-  31 1.09  73 1.40  81 1.40
 104  0.300  0.300  0.429-  32 1.09  75 1.40  77 1.40
 105  0.429  0.300  0.300-  33 1.09  63 1.40  77 1.40
 106  0.299  0.970  0.429-  34 1.09  79 1.40  67 1.40
 107  0.970  0.300  0.300-  35 1.09  81 1.40  65 1.40
 108  0.299  0.429  0.970-  36 1.09  61 1.40  83 1.40
 109  0.491  0.613  0.021-  38 1.28   1 1.96
 110  0.614  0.492  0.874-  40 1.28   2 1.97
 111  0.873  0.021  0.614-  42 1.28   3 1.97
 112  0.020  0.874  0.493-  44 1.28   4 1.96
 113  0.020  0.614  0.874-  46 1.28   5 1.96
 114  0.872  0.493  0.021-  48 1.28   6 1.97
 115  0.613  0.021  0.492-  50 1.28   7 1.97
 116  0.492  0.874  0.614-  52 1.28   8 1.97
 117  0.874  0.614  0.492-  54 1.28   9 1.97
 118  0.021  0.492  0.614-  56 1.28  10 1.96
 119  0.492  0.020  0.876-  58 1.29  11 1.92
 120  0.616  0.873  0.021-  60 1.26  12 2.07
 121  0.386  0.508  0.978-  62 1.28   1 1.96
 122  0.507  0.386  0.126-  64 1.28   2 1.97
 123  0.979  0.126  0.386-  66 1.28   4 1.96
 124  0.126  0.979  0.507-  68 1.28   3 1.97
 125  0.390  0.980  0.123-  70 1.29  11 1.91
 126  0.509  0.128  0.979-  72 1.26  12 2.09
 127  0.979  0.386  0.508-  74 1.28  10 1.96
 128  0.126  0.508  0.386-  76 1.28   9 1.97
 129  0.386  0.126  0.507-  78 1.28   8 1.97
 130  0.508  0.978  0.386-  80 1.28   7 1.97
 131  0.979  0.508  0.127-  82 1.28   5 1.96
 132  0.125  0.385  0.979-  84 1.28   6 1.97
 133  0.508  0.386  0.979-  62 1.28   2 1.97
 134  0.386  0.508  0.126-  64 1.28   1 1.97
 135  0.125  0.979  0.385-  68 1.28   4 1.97
 136  0.979  0.126  0.508-  66 1.28   3 1.96
 137  0.979  0.386  0.126-  82 1.28   6 1.96
 138  0.126  0.507  0.980-  84 1.28   5 1.97
 139  0.386  0.978  0.508-  80 1.28   8 1.96
 140  0.507  0.126  0.386-  78 1.28   7 1.97
 141  0.126  0.386  0.508-  76 1.28  10 1.97
 142  0.979  0.508  0.386-  74 1.28   9 1.96
 143  0.509  0.978  0.128-  70 1.26  12 2.09
 144  0.390  0.123  0.980-  72 1.29  11 1.91
 145  0.613  0.492  0.021-  38 1.28   2 1.97
 146  0.492  0.614  0.873-  40 1.28   1 1.97
 147  0.020  0.874  0.614-  44 1.28   3 1.96
 148  0.872  0.021  0.493-  42 1.28   4 1.97
 149  0.615  0.021  0.872-  58 1.26  12 2.07
 150  0.493  0.876  0.020-  60 1.29  11 1.92
 151  0.021  0.614  0.492-  56 1.28   9 1.96
 152  0.874  0.492  0.614-  54 1.28  10 1.97
 153  0.614  0.874  0.492-  52 1.28   7 1.97
 154  0.491  0.021  0.613-  50 1.28   8 1.96
 155  0.020  0.492  0.874-  46 1.28   6 1.96
 156  0.873  0.614  0.021-  48 1.28   5 1.97
 157  0.681  0.009  0.009-  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=    450
   number of dos      NEDOS =    301   number of ions     NIONS =    157
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  17332
   dimension x,y,z NGX =   140 NGY =  140 NGZ =  140
   dimension x,y,z NGXF=   280 NGYF=  280 NGZF=  280
   support grid    NGXF=   280 NGYF=  280 NGZF=  280
   ions per type =              12  24  72  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 =     738.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.01  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     58    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.56E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      29.55       199.38
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.887082  1.676342 10.706626  0.786915
  Thomas-Fermi vector in A             =   2.008333
 
 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           81
 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) 
   0.43385903  0.56517370  0.99971645
   0.56518996  0.43410115  0.99987838
   0.99944895  0.00028354  0.56568878
   0.99875282  0.00012032  0.43471229
   0.99947488  0.56564786  0.00029621
   0.99879124  0.43468183  0.00010356
   0.56523510  0.99984923  0.43402113
   0.43393027  0.99971516  0.56508590
   0.99994285  0.56564644  0.43439646
   0.99996885  0.43440689  0.56564301
   0.44388523  0.99970844  0.99969422
   0.59593258  0.99973976  0.99965605
   0.73273789  0.50442163  0.02857493
   0.50425645  0.73419606  0.73423117
   0.73264370  0.02885329  0.50432396
   0.02743811  0.73449307  0.73451103
   0.02855892  0.50389176  0.73388526
   0.73263743  0.73509212  0.02804201
   0.50229314  0.02876569  0.73380680
   0.73427170  0.73432498  0.50430238
   0.73423321  0.50421315  0.73429917
   0.02836660  0.73395881  0.50394143
   0.73240365  0.02859721  0.73494522
   0.50246333  0.73401547  0.02827022
   0.49546754  0.26553487  0.97154694
   0.26563258  0.49578157  0.26573115
   0.97144876  0.26610065  0.49614251
   0.26497172  0.97197565  0.26477843
   0.49557213  0.97107243  0.26564810
   0.26488255  0.26459862  0.97247873
   0.97127180  0.49617882  0.26616533
   0.26557463  0.26570185  0.49570375
   0.49543317  0.26561415  0.26561279
   0.26537676  0.97116585  0.49534999
   0.97196822  0.26570524  0.26570761
   0.26529825  0.49525904  0.97144689
   0.61246843  0.61410891  0.02987944
   0.56847081  0.56941909  0.02441816
   0.61401957  0.61399200  0.74337384
   0.56958330  0.56953412  0.83715846
   0.74183582  0.03006950  0.61429493
   0.83600048  0.02430211  0.57022677
   0.02927320  0.74330426  0.61400918
   0.02321126  0.83740114  0.56996521
   0.02938373  0.61396905  0.74327249
   0.02339523  0.56989024  0.83735528
   0.74199046  0.61442134  0.02964861
   0.83611316  0.57029236  0.02401209
   0.61233468  0.03027934  0.61394641
   0.56842138  0.02466356  0.56926228
   0.61404286  0.74338355  0.61404319
   0.56964537  0.83718284  0.56957680
   0.74338189  0.61411110  0.61413996
   0.83725305  0.56981930  0.56984424
   0.03000845  0.61365042  0.61363712
   0.02460311  0.56932255  0.56930348
   0.61231768  0.02988840  0.74356870
   0.57048952  0.02393236  0.83795947
   0.61253022  0.74374240  0.02935044
   0.57068516  0.83811255  0.02345106
   0.38566259  0.38576115  0.97009203
   0.43002785  0.43025122  0.97540161
   0.38574839  0.38591630  0.25657540
   0.42988172  0.43008385  0.16258154
   0.97034618  0.25680900  0.38614276
   0.97576789  0.16287670  0.43041625
   0.25630825  0.97025054  0.38512727
   0.16219634  0.97603640  0.42948969
   0.38569473  0.97011844  0.25611441
   0.43290788  0.97567397  0.16177660
   0.38559446  0.25595119  0.97062888
   0.43280647  0.16164943  0.97613985
   0.97001560  0.38634634  0.38636116
   0.97543438  0.43067799  0.43069088
   0.25656336  0.38599568  0.38597406
   0.16270406  0.43029274  0.43026324
   0.38571700  0.25654935  0.38586551
   0.42984715  0.16253189  0.42998010
   0.38576470  0.96971424  0.38587270
   0.43012795  0.97515567  0.43027893
   0.97024865  0.38615981  0.25684742
   0.97561970  0.43044915  0.16292287
   0.25622015  0.38498398  0.97065372
   0.16214880  0.42936698  0.97632163
   0.69874870  0.57103156  0.02995333
   0.57083837  0.70024168  0.70026101
   0.69861995  0.03032299  0.57090224
   0.02927071  0.70030157  0.70031070
   0.02992361  0.57052544  0.69995041
   0.69885582  0.70066204  0.02958323
   0.56892421  0.03018922  0.70034667
   0.70028175  0.70032617  0.57089047
   0.70025925  0.57082868  0.70032443
   0.02981330  0.69999641  0.57054979
   0.69864489  0.03010418  0.70050752
   0.56909722  0.70053672  0.02970027
   0.42884651  0.29953807  0.97016004
   0.29962594  0.42918989  0.29972681
   0.97005149  0.30004638  0.42951388
   0.29937488  0.97027868  0.29872244
   0.42895157  0.96969265  0.29967450
   0.29928292  0.29855486  0.97076096
   0.96995084  0.42952621  0.30009037
   0.29959603  0.29970757  0.42914116
   0.42893728  0.29966014  0.29965031
   0.29946484  0.96979357  0.42873837
   0.97033236  0.29983344  0.29984255
   0.29937200  0.42861879  0.97015023
   0.49086606  0.61341816  0.02121541
   0.61371983  0.49192098  0.87365001
   0.87274540  0.02099929  0.61443552
   0.01954498  0.87385337  0.49253369
   0.02030111  0.61407847  0.87398350
   0.87239355  0.49272559  0.02079104
   0.61290547  0.02139060  0.49177649
   0.49194803  0.87356241  0.61365739
   0.87366417  0.61402792  0.49222964
   0.02142936  0.49173511  0.61355931
   0.49240320  0.01993550  0.87638196
   0.61572724  0.87255285  0.02059880
   0.38572800  0.50787250  0.97844611
   0.50745623  0.38592694  0.12615537
   0.97869020  0.12632477  0.38623496
   0.12605408  0.97939574  0.50697155
   0.38962464  0.97954491  0.12287350
   0.50929541  0.12822492  0.97867824
   0.97860544  0.38644490  0.50828456
   0.12626129  0.50788445  0.38603160
   0.38550526  0.12595508  0.50744693
   0.50765586  0.97841500  0.38617480
   0.97887320  0.50801452  0.12653397
   0.12529187  0.38535439  0.97942433
   0.50757595  0.38618469  0.97861809
   0.38551742  0.50754583  0.12602001
   0.12530738  0.97921095  0.38545683
   0.97902139  0.12648001  0.50798639
   0.97853241  0.38628138  0.12636461
   0.12600681  0.50686553  0.97964011
   0.38584795  0.97827303  0.50787457
   0.50740033  0.12610058  0.38579947
   0.12627689  0.38606172  0.50785626
   0.97860297  0.50826818  0.38644159
   0.50942309  0.97809322  0.12839036
   0.38959321  0.12281607  0.97980359
   0.61292263  0.49190511  0.02121999
   0.49187861  0.61362587  0.87349897
   0.02010268  0.87401957  0.61417266
   0.87230114  0.02103782  0.49267428
   0.61547033  0.02118844  0.87239782
   0.49251961  0.87646591  0.01966439
   0.02138791  0.61357935  0.49172745
   0.87369471  0.49222187  0.61406346
   0.61378391  0.87364799  0.49196220
   0.49084443  0.02139792  0.61326506
   0.01974426  0.49245878  0.87379191
   0.87283710  0.61446545  0.02079039
   0.68127446  0.00898870  0.00933687
 
 position of ions in cartesian coordinates  (Angst):
  22.69414000 14.57028000 15.28879000
  23.93005009 12.44514434 15.29126630
  23.96263000  3.06194000  8.65115000
  22.72781360  2.35141257  6.64811000
  23.96415000  9.17647000  0.00453000
  22.72908991  7.05114566  0.00158370
  23.93117640 18.56338743  6.63754000
  22.69564000 19.26957000  8.64193000
  28.01730000 11.52260000  6.64328000
  28.01755000 10.10322000  8.65045000
  26.93088000 21.61836000 15.28845000
  29.77408649 21.61866177 15.28786630
  18.66909000  8.33621000  0.43700000
  23.11223000 15.87699000 11.22869000
  18.66792000  3.19369000  7.71269000
  14.20115000 15.88332000 11.23297000
  12.06729000 12.13956000 11.22340000
  20.81188000 12.07483000  0.42885000
  16.49761000  4.43254000 11.22220000
  25.27250000 14.63640000  7.71236000
  25.27018000 12.14701000 11.22973000
  12.06537000 14.62851000  7.70684000
  20.80969000  4.43596000 11.23961000
  16.49974000 12.05860000  0.43234000
  20.79141000  9.55786000 14.85799000
  12.06328000  9.47781000  4.06386000
  25.26825000  6.99765000  7.58757000
  16.47973000 17.19658000  4.04929000
  20.79162000 17.18663000  4.06259000
  16.47945000  9.54771000 14.87224000
  25.26641000  9.48660000  4.07050000
  12.06067000  6.98881000  7.58086000
  14.21448000  5.74383000  4.06205000
  18.62794000 18.42960000  7.57545000
  23.12737000  5.74582000  4.06350000
  18.62715000 13.28347000 14.85646000
  17.45440000 10.12240000  0.45695000
  16.16430000  9.36801000  0.37343000
  24.12978000 13.97668000 11.36851000
  23.75829000 13.76244000 12.80277000
  19.87572000  3.80777000  9.39449000
  21.17227000  3.47605000  8.72055000
  13.19489000 15.37497000  9.39012000
  13.54808000 16.66319000  8.71655000
  13.19599000 13.97576000 11.36696000
  13.54978000 13.76928000 12.80578000
  19.87721000 10.12622000  0.45342000
  21.17354000  9.37998000  0.36722000
  17.45277000  3.80929000  9.38916000
  16.16295000  3.47670000  8.70580000
  24.13108000 15.37644000  9.39064000
  23.76069000 16.65755000  8.71061000
  25.34591000 13.28015000  9.39212000
  26.27584000 12.32233000  8.71470000
  11.99692000 13.26996000  9.38443000
  11.06970000 12.31135000  8.70643000
  18.65647000  4.50351000 11.37149000
  18.69820000  4.91705000 12.81502000
  18.65869000 12.22221000  0.44886000
  18.70067000 13.72102000  0.35864000
  19.84491000 11.50008000 14.83574000
  21.13861000 12.25041000 14.91694000
  13.20029000  7.64630000  3.92384000
  13.56146000  7.85470000  2.48638000
  24.13620000  6.25243000  5.90533000
  23.77471000  4.96812000  6.58241000
  17.42291000 17.81904000  5.88980000
  16.13026000 18.15265000  6.56824000
  18.63921000 17.11963000  3.91679000
  18.69494000 16.69988000  2.47407000
  18.63893000  9.39745000 14.84395000
  18.69433000  7.89765000 14.92823000
  25.33922000  8.35472000  5.90867000
  26.26669000  9.31337000  6.58661000
  11.99086000  8.34694000  5.90275000
  11.06114000  9.30481000  6.58007000
  13.19869000  6.24672000  5.90109000
  13.55877000  4.96017000  6.57574000
  19.84568000 17.81437000  5.90120000
  21.13970000 18.14263000  6.58031000
  24.13519000  7.65172000  3.92800000
  23.77329000  7.86247000  2.49160000
  17.42234000 11.49051000 14.84433000
  16.12963000 12.24104000 14.93101000
  18.66708000  9.42408000  0.45808000
  23.72439000 15.14265000 10.70918000
  18.66567000  3.57736000  8.73088000
  13.59815000 15.14389000 10.70994000
  12.39761000 13.03696000 10.70443000
  19.87367000 11.52470000  0.45242000
  17.44513000  4.27479000 10.71049000
  24.94044000 14.44482000  8.73070000
  24.93913000 13.04390000 10.71015000
  12.39650000 14.43763000  8.72549000
  19.87160000  4.27428000 10.71295000
  17.44712000 11.52330000  0.45421000
  19.84956000 10.10190000 14.83678000
  12.39511000  8.58142000  4.58376000
  24.93770000  7.18815000  6.56861000
  17.42350000 17.35251000  4.56840000
  19.84998000 17.34815000  4.58296000
  17.42317000 10.08920000 14.84597000
  24.93664000  8.58884000  4.58932000
  12.39362000  7.18064000  6.56291000
  13.60541000  6.48002000  4.58259000
  18.63199000 18.04733000  6.55675000
  23.73285000  6.48387000  4.58553000
  18.63122000 12.19555000 14.83663000
  15.09329000 10.06437000  0.32445000
  24.20034000 12.70077000 13.36084000
  22.24050000  3.66141000  9.39664000
  13.09781000 16.83596000  7.53238000
  14.24497000 14.68398000 13.36594000
  21.09912000  8.10443000  0.31796000
  16.24238000  3.00483000  7.52080000
  23.05747000 17.48587000  9.38474000
  26.64559000 12.61992000  7.52773000
  10.69963000 11.29206000  9.38324000
  17.55872000  5.05988000 13.40262000
  19.83733000 14.26423000  0.31502000
  21.06193000 13.52589000 14.96350000
  14.26122000  6.94160000  1.92931000
  23.07710000  4.13646000  5.90674000
  16.20759000 18.62590000  7.75318000
  17.55917000 16.55241000  1.87912000
  19.83683000  7.36922000 14.96705000
  26.63670000  9.01527000  7.77326000
  10.69065000 10.32430000  5.90363000
  13.11046000  4.78557000  7.76045000
  22.20893000 17.95713000  5.90582000
  24.21794000  8.92392000  1.93510000
  15.05916000 11.54392000 14.97846000
  22.20806000 11.55303000 14.96613000
  13.11309000  8.91354000  1.92724000
  15.05978000 17.96616000  5.89484000
  24.21907000  4.79700000  7.76870000
  23.07555000  6.94848000  1.93251000
  16.20691000 13.51601000 14.98176000
  21.06366000 18.61257000  7.76699000
  14.25788000  4.13047000  5.90008000
  10.69068000  9.00674000  7.76671000
  26.63675000 10.33274000  5.90990000
  19.83726000 16.55868000  1.96349000
  17.55849000  7.28757000 14.98426000
  16.24339000  8.09344000  0.32452000
  23.05469000 14.67402000 13.35853000
  14.24307000 17.49607000  9.39262000
  21.09813000  3.00396000  7.53453000
  19.83462000  5.05867000 13.34169000
  17.56112000 14.32265000  0.30073000
  10.69925000 12.60993000  7.52005000
  26.64614000 11.30268000  9.39095000
  24.20278000 16.82954000  7.52364000
  15.09180000  3.66155000  9.37874000
  13.09939000 12.71026000 13.36301000
  22.24191000 10.07906000  0.31795000
  12.91052000  0.19626000  0.14279000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:  124885

 maximum and minimum number of plane-waves per node :     12490    12486

 maximum number of plane-waves:    124885
 maximum index in each direction: 
   IXMAX=   34   IYMAX=   34   IZMAX=   34
   IXMIN=  -34   IYMIN=  -34   IZMIN=  -34

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

 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP on root node   184368. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      38569. kBytes
   fftplans  :      15971. kBytes
   grid      :      44728. kBytes
   one-center:        497. kBytes
   wavefun   :      54603. kBytes
 
     INWAV:  cpu time    5.6066: real time    5.6137
 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          721 (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    0.0093: real time    0.0093


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


    POTLOK:  cpu time    0.5899: real time    0.5904
    SETDIJ:  cpu time    0.0286: real time    0.0287
    TRIAL :  cpu time    9.3468: real time    9.3513
    CORREC:  cpu time    3.3561: real time    3.3573
    CHARGE:  cpu time    0.7688: real time    0.7692
    --------------------------------------------
      LOOP:  cpu time   14.1063: real time   14.1138

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1108588E+04  (-0.8889947E-06)
 number of electron     738.0000000 magnetization       1.9999999
 augmentation part      122.5648348 magnetization       0.8100757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.02787667
  Ewald energy   TEWEN  =     31510.11509969
  -Hartree energ DENC   =    -75498.84922041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2976.02091676
  PAW double counting   =     69491.89826605   -70941.27562793
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7970.19882891
  atomic energy  EATOM  =     48771.67360713
  ---------------------------------------------------
  free energy    TOTEN  =     -1108.58791095 eV

  energy without entropy =    -1108.58791095  energy(sigma->0) =    -1108.58791095


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




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


    POTLOK:  cpu time    0.6561: real time    0.6563
    SETDIJ:  cpu time    0.0359: real time    0.0359
    TRIAL :  cpu time    9.3338: real time    9.3373
    CORREC:  cpu time    3.3489: real time    3.3502
    CHARGE:  cpu time    0.7709: real time    0.7713
    --------------------------------------------
      LOOP:  cpu time   14.1468: real time   14.1523

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8910138E-06  (-0.7772813E-06)
 number of electron     738.0000000 magnetization       1.9999999
 augmentation part      122.5648300 magnetization       0.8100782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       552.02787667
  Ewald energy   TEWEN  =     31510.11509969
  -Hartree energ DENC   =    -75498.85022759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2976.02122116
  PAW double counting   =     69491.89062740   -70941.27087521
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7970.19524109
  atomic energy  EATOM  =     48771.67360713
  ---------------------------------------------------
  free energy    TOTEN  =     -1108.58791185 eV

  energy without entropy =    -1108.58791185  energy(sigma->0) =    -1108.58791185


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


  average scaling for gradient   1.0174


 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 -74.4145       2 -74.4088       3 -74.4181       4 -74.4281       5 -74.4181
       6 -74.4270       7 -74.4095       8 -74.4222       9 -74.3935      10 -74.3938
      11 -75.1657      12 -74.6174      13 -40.3144      14 -40.2938      15 -40.3147
      16 -40.2966      17 -40.2974      18 -40.2825      19 -40.3792      20 -40.2834
      21 -40.2835      22 -40.2978      23 -40.2827      24 -40.3780      25 -40.2477
      26 -40.2894      27 -40.2898      28 -40.3726      29 -40.2488      30 -40.3710
      31 -40.2894      32 -40.2909      33 -40.2807      34 -40.3065      35 -40.3019
      36 -40.3038      37 -57.6325      38 -60.0488      39 -57.5934      40 -60.0306
      41 -57.6286      42 -60.0492      43 -57.6015      44 -60.0437      45 -57.6006
      46 -60.0421      47 -57.6270      48 -60.0478      49 -57.6341      50 -60.0509
      51 -57.5941      52 -60.0334      53 -57.5889      54 -60.0175      55 -57.5959
      56 -60.0258      57 -57.6902      58 -60.1202      59 -57.6901      60 -60.1214
      61 -57.6089      62 -60.0355      63 -57.5919      64 -60.0291      65 -57.5992
      66 -60.0418      67 -57.6274      68 -60.0498      69 -57.6788      70 -60.0916
      71 -57.6761      72 -60.0926      73 -57.5922      74 -60.0218      75 -57.5905
      76 -60.0211      77 -57.5930      78 -60.0321      79 -57.6127      80 -60.0396
      81 -57.5988      82 -60.0408      83 -57.6246      84 -60.0478      85 -57.4243
      86 -57.3944      87 -57.4253      88 -57.4020      89 -57.3989      90 -57.4202
      91 -57.4658      92 -57.3901      93 -57.3903      94 -57.3995      95 -57.4212
      96 -57.4651      97 -57.3952      98 -57.3918      99 -57.3953     100 -57.4574
     101 -57.3978     102 -57.4552     103 -57.3953     104 -57.3928     105 -57.3897
     106 -57.4141     107 -57.4014     108 -57.4113     109 -78.9039     110 -78.8882
     111 -78.8974     112 -78.9051     113 -78.9024     114 -78.9051     115 -78.8990
     116 -78.8928     117 -78.8723     118 -78.8831     119 -79.2720     120 -78.7628
     121 -78.8932     122 -78.8870     123 -78.9047     124 -78.8970     125 -79.2584
     126 -78.7170     127 -78.8786     128 -78.8751     129 -78.8942     130 -78.8900
     131 -78.8998     132 -78.9069     133 -78.8871     134 -78.8879     135 -78.9090
     136 -78.9008     137 -78.9021     138 -78.8965     139 -78.9004     140 -78.8887
     141 -78.8759     142 -78.8794     143 -78.7134     144 -79.2587     145 -78.9014
     146 -78.8867     147 -78.9046     148 -78.9055     149 -78.7602     150 -79.2737
     151 -78.8819     152 -78.8725     153 -78.8897     154 -78.9096     155 -78.9036
     156 -78.8960     157 -78.6149
 
 
 
 E-fermi :  -3.4106     XC(G=0):  -4.0861     alpha+bet : -2.8997


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.5828      1.00000
      2     -25.4780      1.00000
      3     -25.4747      1.00000
      4     -25.4701      1.00000
      5     -25.4659      1.00000
      6     -25.4522      1.00000
      7     -25.4085      1.00000
      8     -25.3846      1.00000
      9     -25.3129      1.00000
     10     -25.3091      1.00000
     11     -25.3056      1.00000
     12     -25.3017      1.00000
     13     -25.2895      1.00000
     14     -25.2828      1.00000
     15     -25.2805      1.00000
     16     -25.2752      1.00000
     17     -25.2741      1.00000
     18     -25.2694      1.00000
     19     -25.2565      1.00000
     20     -25.1863      1.00000
     21     -25.1822      1.00000
     22     -25.1780      1.00000
     23     -25.1727      1.00000
     24     -25.1592      1.00000
     25     -23.3547      1.00000
     26     -23.2399      1.00000
     27     -23.2380      1.00000
     28     -23.2325      1.00000
     29     -23.2291      1.00000
     30     -23.2158      1.00000
     31     -23.1899      1.00000
     32     -23.1694      1.00000
     33     -23.0852      1.00000
     34     -23.0777      1.00000
     35     -23.0755      1.00000
     36     -23.0715      1.00000
     37     -23.0685      1.00000
     38     -23.0562      1.00000
     39     -23.0552      1.00000
     40     -23.0521      1.00000
     41     -23.0462      1.00000
     42     -23.0420      1.00000
     43     -23.0292      1.00000
     44     -22.9839      1.00000
     45     -22.9816      1.00000
     46     -22.9758      1.00000
     47     -22.9721      1.00000
     48     -22.9590      1.00000
     49     -21.3187      1.00000
     50     -19.9937      1.00000
     51     -19.9871      1.00000
     52     -19.9768      1.00000
     53     -19.9729      1.00000
     54     -19.9597      1.00000
     55     -19.9539      1.00000
     56     -19.9465      1.00000
     57     -19.9431      1.00000
     58     -17.5048      1.00000
     59     -17.4940      1.00000
     60     -17.4775      1.00000
     61     -17.4735      1.00000
     62     -17.4650      1.00000
     63     -17.4593      1.00000
     64     -17.4584      1.00000
     65     -17.4518      1.00000
     66     -17.4501      1.00000
     67     -17.4358      1.00000
     68     -17.4325      1.00000
     69     -17.4302      1.00000
     70     -17.4239      1.00000
     71     -17.4219      1.00000
     72     -17.4202      1.00000
     73     -17.4139      1.00000
     74     -14.3993      1.00000
     75     -14.3948      1.00000
     76     -14.3708      1.00000
     77     -14.3552      1.00000
     78     -14.3529      1.00000
     79     -14.2830      1.00000
     80     -14.2793      1.00000
     81     -14.2738      1.00000
     82     -14.2732      1.00000
     83     -14.2566      1.00000
     84     -14.2521      1.00000
     85     -14.2422      1.00000
     86     -14.2404      1.00000
     87     -14.2314      1.00000
     88     -14.2288      1.00000
     89     -14.2240      1.00000
     90     -14.0169      1.00000
     91     -13.7314      1.00000
     92     -13.7265      1.00000
     93     -13.7117      1.00000
     94     -13.6524      1.00000
     95     -13.6504      1.00000
     96     -13.6335      1.00000
     97     -13.6203      1.00000
     98     -11.9280      1.00000
     99     -11.8720      1.00000
    100     -11.7595      1.00000
    101     -11.7380      1.00000
    102     -11.7320      1.00000
    103     -11.5229      1.00000
    104     -11.5177      1.00000
    105     -11.4738      1.00000
    106     -11.4630      1.00000
    107     -11.4597      1.00000
    108     -11.4415      1.00000
    109     -11.4388      1.00000
    110     -11.4238      1.00000
    111     -11.4026      1.00000
    112     -11.3961      1.00000
    113     -11.3888      1.00000
    114     -11.2283      1.00000
    115     -11.2181      1.00000
    116     -11.2087      1.00000
    117     -11.1267      1.00000
    118     -10.9953      1.00000
    119     -10.9899      1.00000
    120     -10.9784      1.00000
    121     -10.9591      1.00000
    122     -10.9549      1.00000
    123     -10.9418      1.00000
    124     -10.9412      1.00000
    125     -10.8614      1.00000
    126     -10.8522      1.00000
    127     -10.8426      1.00000
    128     -10.7219      1.00000
    129     -10.6565      1.00000
    130     -10.6497      1.00000
    131     -10.6271      1.00000
    132     -10.6132      1.00000
    133     -10.3197      1.00000
    134     -10.3181      1.00000
    135     -10.3111      1.00000
    136     -10.1924      1.00000
    137     -10.1912      1.00000
    138     -10.0938      1.00000
    139     -10.0834      1.00000
    140     -10.0511      1.00000
    141     -10.0240      1.00000
    142     -10.0171      1.00000
    143     -10.0048      1.00000
    144      -9.9977      1.00000
    145      -9.9918      1.00000
    146      -9.9063      1.00000
    147      -9.8261      1.00000
    148      -9.7990      1.00000
    149      -9.7840      1.00000
    150      -9.7808      1.00000
    151      -9.7804      1.00000
    152      -9.7648      1.00000
    153      -9.7551      1.00000
    154      -9.7488      1.00000
    155      -9.7422      1.00000
    156      -9.7365      1.00000
    157      -9.7352      1.00000
    158      -9.7245      1.00000
    159      -9.7219      1.00000
    160      -9.7180      1.00000
    161      -9.7152      1.00000
    162      -9.7081      1.00000
    163      -9.7018      1.00000
    164      -9.6928      1.00000
    165      -9.6875      1.00000
    166      -9.6870      1.00000
    167      -9.6833      1.00000
    168      -9.6624      1.00000
    169      -9.6520      1.00000
    170      -9.6178      1.00000
    171      -9.5868      1.00000
    172      -9.5774      1.00000
    173      -9.5371      1.00000
    174      -9.5135      1.00000
    175      -9.5049      1.00000
    176      -9.4685      1.00000
    177      -9.3586      1.00000
    178      -9.3518      1.00000
    179      -9.3347      1.00000
    180      -9.2258      1.00000
    181      -9.2124      1.00000
    182      -9.2025      1.00000
    183      -9.1916      1.00000
    184      -9.1838      1.00000
    185      -9.1401      1.00000
    186      -9.1155      1.00000
    187      -9.1128      1.00000
    188      -9.1060      1.00000
    189      -9.0563      1.00000
    190      -9.0544      1.00000
    191      -9.0160      1.00000
    192      -9.0063      1.00000
    193      -9.0048      1.00000
    194      -8.9738      1.00000
    195      -8.9633      1.00000
    196      -8.8925      1.00000
    197      -8.8679      1.00000
    198      -8.8562      1.00000
    199      -8.6119      1.00000
    200      -8.5827      1.00000
    201      -8.5739      1.00000
    202      -7.7799      1.00000
    203      -7.6760      1.00000
    204      -7.5983      1.00000
    205      -7.5905      1.00000
    206      -7.5871      1.00000
    207      -7.5493      1.00000
    208      -7.5476      1.00000
    209      -7.5157      1.00000
    210      -7.4787      1.00000
    211      -7.4341      1.00000
    212      -7.4141      1.00000
    213      -7.3948      1.00000
    214      -7.3897      1.00000
    215      -7.3860      1.00000
    216      -7.3823      1.00000
    217      -7.3751      1.00000
    218      -7.3619      1.00000
    219      -7.3463      1.00000
    220      -7.3297      1.00000
    221      -7.3218      1.00000
    222      -7.2905      1.00000
    223      -7.2771      1.00000
    224      -7.2644      1.00000
    225      -7.2568      1.00000
    226      -7.2473      1.00000
    227      -7.2210      1.00000
    228      -7.2171      1.00000
    229      -7.2123      1.00000
    230      -7.2074      1.00000
    231      -7.1822      1.00000
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    450       3.1278      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.5802      1.00000
      2     -25.4776      1.00000
      3     -25.4743      1.00000
      4     -25.4698      1.00000
      5     -25.4656      1.00000
      6     -25.4522      1.00000
      7     -25.4035      1.00000
      8     -25.3796      1.00000
      9     -25.3124      1.00000
     10     -25.3087      1.00000
     11     -25.3052      1.00000
     12     -25.3015      1.00000
     13     -25.2894      1.00000
     14     -25.2824      1.00000
     15     -25.2800      1.00000
     16     -25.2749      1.00000
     17     -25.2696      1.00000
     18     -25.2690      1.00000
     19     -25.2565      1.00000
     20     -25.1858      1.00000
     21     -25.1818      1.00000
     22     -25.1776      1.00000
     23     -25.1725      1.00000
     24     -25.1592      1.00000
     25     -23.3362      1.00000
     26     -23.2391      1.00000
     27     -23.2372      1.00000
     28     -23.2317      1.00000
     29     -23.2286      1.00000
     30     -23.2158      1.00000
     31     -23.1735      1.00000
     32     -23.1538      1.00000
     33     -23.0769      1.00000
     34     -23.0748      1.00000
     35     -23.0708      1.00000
     36     -23.0696      1.00000
     37     -23.0680      1.00000
     38     -23.0559      1.00000
     39     -23.0545      1.00000
     40     -23.0516      1.00000
     41     -23.0456      1.00000
     42     -23.0415      1.00000
     43     -23.0292      1.00000
     44     -22.9832      1.00000
     45     -22.9809      1.00000
     46     -22.9751      1.00000
     47     -22.9716      1.00000
     48     -22.9590      1.00000
     49     -19.9919      1.00000
     50     -19.9852      1.00000
     51     -19.9746      1.00000
     52     -19.9707      1.00000
     53     -19.9596      1.00000
     54     -19.9539      1.00000
     55     -19.9465      1.00000
     56     -19.9431      1.00000
     57     -19.1059      1.00000
     58     -17.5000      1.00000
     59     -17.4936      1.00000
     60     -17.4767      1.00000
     61     -17.4707      1.00000
     62     -17.4642      1.00000
     63     -17.4546      1.00000
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     65     -17.4511      1.00000
     66     -17.4488      1.00000
     67     -17.4359      1.00000
     68     -17.4325      1.00000
     69     -17.4268      1.00000
     70     -17.4237      1.00000
     71     -17.4219      1.00000
     72     -17.4200      1.00000
     73     -17.4139      1.00000
     74     -14.3945      1.00000
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     77     -14.3540      1.00000
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     84     -14.2512      1.00000
     85     -14.2419      1.00000
     86     -14.2409      1.00000
     87     -14.2322      1.00000
     88     -14.2302      1.00000
     89     -14.2243      1.00000
     90     -14.0146      1.00000
     91     -13.7293      1.00000
     92     -13.7252      1.00000
     93     -13.7112      1.00000
     94     -13.6471      1.00000
     95     -13.6455      1.00000
     96     -13.6334      1.00000
     97     -13.6202      1.00000
     98     -11.9375      1.00000
     99     -11.8729      1.00000
    100     -11.7622      1.00000
    101     -11.7446      1.00000
    102     -11.7342      1.00000
    103     -11.5209      1.00000
    104     -11.5190      1.00000
    105     -11.4849      1.00000
    106     -11.4686      1.00000
    107     -11.4601      1.00000
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    109     -11.4333      1.00000
    110     -11.4210      1.00000
    111     -11.4019      1.00000
    112     -11.3967      1.00000
    113     -11.3844      1.00000
    114     -11.2194      1.00000
    115     -11.2056      1.00000
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    120     -10.9771      1.00000
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    122     -10.9548      1.00000
    123     -10.9420      1.00000
    124     -10.9409      1.00000
    125     -10.8537      1.00000
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    127     -10.8418      1.00000
    128     -10.7133      1.00000
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    131     -10.6264      1.00000
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    133     -10.3194      1.00000
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    135     -10.3058      1.00000
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    150      -9.7806      1.00000
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    182      -9.2016      1.00000
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    186      -9.1152      1.00000
    187      -9.1116      1.00000
    188      -9.1058      1.00000
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    190      -9.0493      1.00000
    191      -9.0159      1.00000
    192      -9.0061      1.00000
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    194      -8.9737      1.00000
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    200      -8.5826      1.00000
    201      -8.5738      1.00000
    202      -7.7109      1.00000
    203      -7.6272      1.00000
    204      -7.6195      1.00000
    205      -7.5962      1.00000
    206      -7.5884      1.00000
    207      -7.5369      1.00000
    208      -7.5342      1.00000
    209      -7.5309      1.00000
    210      -7.4173      1.00000
    211      -7.4030      1.00000
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    365      -3.5497      1.00000
    366      -3.5430      1.00000
    367      -3.5240      1.00000
    368      -3.4924      1.00000
    369      -3.3173      0.00000
    370      -3.0097      0.00000
    371      -2.9919      0.00000
    372      -2.6280      0.00000
    373      -2.6174      0.00000
    374      -2.5828      0.00000
    375      -2.5459      0.00000
    376      -2.5263      0.00000
    377      -0.8005      0.00000
    378      -0.7911      0.00000
    379      -0.7647      0.00000
    380      -0.7545      0.00000
    381      -0.7514      0.00000
    382      -0.7481      0.00000
    383      -0.7460      0.00000
    384      -0.7390      0.00000
    385      -0.7370      0.00000
    386      -0.7347      0.00000
    387      -0.7038      0.00000
    388      -0.6977      0.00000
    389      -0.6918      0.00000
    390      -0.5628      0.00000
    391      -0.5589      0.00000
    392      -0.5517      0.00000
    393       0.1521      0.00000
    394       0.2542      0.00000
    395       0.3398      0.00000
    396       0.3432      0.00000
    397       0.3531      0.00000
    398       0.5190      0.00000
    399       0.5208      0.00000
    400       0.5322      0.00000
    401       1.1016      0.00000
    402       1.5442      0.00000
    403       1.5540      0.00000
    404       1.5983      0.00000
    405       1.6130      0.00000
    406       1.6315      0.00000
    407       1.6631      0.00000
    408       1.6822      0.00000
    409       1.7992      0.00000
    410       1.8103      0.00000
    411       1.8758      0.00000
    412       1.8818      0.00000
    413       1.9482      0.00000
    414       2.0656      0.00000
    415       2.0686      0.00000
    416       2.0733      0.00000
    417       2.1473      0.00000
    418       2.1594      0.00000
    419       2.1644      0.00000
    420       2.1765      0.00000
    421       2.2081      0.00000
    422       2.2108      0.00000
    423       2.2593      0.00000
    424       2.4138      0.00000
    425       2.4305      0.00000
    426       2.4766      0.00000
    427       2.4891      0.00000
    428       2.4912      0.00000
    429       2.4986      0.00000
    430       2.5042      0.00000
    431       2.5080      0.00000
    432       2.5152      0.00000
    433       2.5207      0.00000
    434       2.5904      0.00000
    435       2.6087      0.00000
    436       2.6183      0.00000
    437       2.6811      0.00000
    438       2.7182      0.00000
    439       2.7256      0.00000
    440       2.7554      0.00000
    441       2.7679      0.00000
    442       2.7713      0.00000
    443       2.8251      0.00000
    444       2.8415      0.00000
    445       2.8511      0.00000
    446       2.8832      0.00000
    447       2.9029      0.00000
    448       3.0353      0.00000
    449       3.0606      0.00000
    450       3.1283      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
-10.848  -0.036   0.254  -0.064  -0.061   1.295   0.027  -0.199
 -0.036 -10.802   0.074  -0.107  -0.021   0.027   1.263  -0.056
  0.254   0.074 -11.218   0.129   0.145  -0.199  -0.056   1.584
 -0.064  -0.107   0.129 -10.924  -0.036   0.049   0.087  -0.098
 -0.061  -0.021   0.145  -0.036 -10.776   0.046   0.016  -0.114
  1.295   0.027  -0.199   0.049   0.046   6.069  -0.020   0.147
  0.027   1.263  -0.056   0.087   0.016  -0.020   6.092   0.041
 -0.199  -0.056   1.584  -0.098  -0.114   0.147   0.041   5.855
  0.049   0.087  -0.098   1.362   0.027  -0.036  -0.065   0.071
  0.046   0.016  -0.114   0.027   1.240  -0.034  -0.012   0.084
  0.058   0.000   0.038  -0.000   0.033  -0.024  -0.000  -0.016
  0.106   0.000   0.070  -0.000   0.060  -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
 pseudopotential strength for first ion, spin component:           2
-10.371   0.019   0.008   0.032   0.020   0.910  -0.014  -0.009
  0.019 -10.446  -0.036  -0.072   0.010  -0.014   0.967   0.027
  0.008  -0.036 -10.368  -0.062   0.004  -0.009   0.027   0.912
  0.032  -0.072  -0.062 -10.528   0.019  -0.024   0.057   0.046
  0.020   0.010   0.004   0.019 -10.394  -0.015  -0.008  -0.005
  0.910  -0.014  -0.009  -0.024  -0.015   6.358   0.007   0.014
 -0.014   0.967   0.027   0.057  -0.008   0.007   6.326  -0.014
 -0.009   0.027   0.912   0.046  -0.005   0.014  -0.014   6.343
 -0.024   0.057   0.046   1.032  -0.014   0.012  -0.040  -0.024
 -0.015  -0.008  -0.005  -0.014   0.927   0.005   0.004   0.008
  0.013  -0.000   0.008  -0.000   0.007  -0.011  -0.000  -0.007
  0.023  -0.000   0.015  -0.000   0.013  -0.020  -0.000  -0.013
 -0.006  -0.000  -0.006   0.000  -0.012   0.006   0.000   0.006
  0.000   0.012  -0.000  -0.007  -0.000   0.000  -0.011   0.000
  0.012   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
 total augmentation occupancy for first ion, spin component:           1
  1.869  -0.030   0.132  -0.052  -0.056  -0.035   0.007  -0.016   0.012   0.022  -0.121  -0.028   0.023   0.000  -0.025  -0.006
 -0.030   1.950   0.059  -0.030  -0.017   0.007  -0.073  -0.014   0.001   0.004  -0.001   0.000   0.001  -0.017  -0.000   0.000
  0.132   0.059   1.663   0.103   0.075  -0.016  -0.014  -0.003  -0.025  -0.009  -0.081  -0.018   0.019   0.000  -0.011  -0.006
 -0.052  -0.030   0.103   1.915  -0.030   0.012   0.001  -0.025  -0.071   0.007  -0.001   0.000   0.001   0.010  -0.001   0.000
 -0.056  -0.017   0.075  -0.030   1.936   0.022   0.004  -0.009   0.007  -0.061  -0.069  -0.016   0.025  -0.000   0.006  -0.012
 -0.035   0.007  -0.016   0.012   0.022   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  -0.001   0.000  -0.000  -0.018   0.000  -0.000
 -0.016  -0.014  -0.003  -0.025  -0.009  -0.023  -0.011   0.078  -0.019  -0.013   0.077  -0.011   0.005   0.000  -0.003  -0.000
  0.012   0.001  -0.025  -0.071   0.007   0.009   0.008  -0.019   0.029   0.005  -0.003   0.001  -0.000   0.011   0.000  -0.000
  0.022   0.004  -0.009   0.007  -0.061   0.014   0.003  -0.013   0.005   0.023   0.068  -0.010   0.014  -0.000   0.013  -0.000
 -0.121  -0.001  -0.081  -0.001  -0.069   0.119  -0.001   0.077  -0.003   0.068   1.651  -0.218  -0.119   0.001   0.069   0.013
 -0.028   0.000  -0.018   0.000  -0.016  -0.017   0.000  -0.011   0.001  -0.010  -0.218   0.041   0.009  -0.000  -0.005  -0.001
  0.023   0.001   0.019   0.001   0.025   0.004  -0.000   0.005  -0.000   0.014  -0.119   0.009   0.143  -0.001   0.114  -0.014
  0.000  -0.017   0.000   0.010  -0.000   0.000  -0.018   0.000   0.011  -0.000   0.001  -0.000  -0.001   0.338  -0.002   0.000
 -0.025  -0.000  -0.011  -0.001   0.006  -0.014   0.000  -0.003   0.000   0.013   0.069  -0.005   0.114  -0.002   0.275  -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  -0.014   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  -0.037   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
  0.061   0.027  -0.127   0.047   0.038  -0.034  -0.010   0.045  -0.017  -0.014  -0.018   0.014  -0.001   0.000   0.001  -0.000
  0.027   0.006  -0.054   0.020   0.016  -0.010  -0.013   0.019  -0.008  -0.005  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.127  -0.054   0.251  -0.094  -0.073   0.045   0.019  -0.101   0.033   0.026  -0.012   0.009  -0.000  -0.000   0.000  -0.000
  0.047   0.020  -0.094   0.029   0.027  -0.017  -0.008   0.033  -0.022  -0.010   0.000   0.000  -0.000   0.000   0.000   0.000
  0.038   0.016  -0.073   0.027   0.016  -0.014  -0.005   0.026  -0.010  -0.017  -0.010   0.008  -0.001   0.000   0.000  -0.000
 -0.034  -0.010   0.045  -0.017  -0.014   0.009   0.003  -0.015   0.005   0.005   0.001   0.000   0.001  -0.000  -0.000   0.000
 -0.010  -0.013   0.019  -0.008  -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   0.026  -0.015  -0.006   0.031  -0.011  -0.008   0.001   0.000   0.000   0.000  -0.000   0.000
 -0.017  -0.008   0.033  -0.022  -0.010   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   0.026  -0.010  -0.017   0.005   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
 -0.001  -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   0.000  -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        0.366   0.365   9.114   9.845
  2        0.364   0.364   9.114   9.842
  3        0.364   0.364   9.114   9.842
  4        0.366   0.365   9.114   9.845
  5        0.365   0.364   9.114   9.842
  6        0.366   0.365   9.114   9.845
  7        0.364   0.363   9.114   9.841
  8        0.366   0.365   9.114   9.845
  9        0.365   0.364   9.115   9.844
 10        0.365   0.365   9.115   9.844
 11        0.396   0.416   9.067   9.879
 12        0.347   0.422   9.018   9.787
 13        0.636   0.049   0.000   0.685
 14        0.636   0.049   0.000   0.685
 15        0.636   0.049   0.000   0.685
 16        0.636   0.049   0.000   0.685
 17        0.636   0.049   0.000   0.685
 18        0.635   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        0.636   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   0.684
 26        0.636   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        0.636   0.049   0.000   0.685
 33        0.636   0.049   0.000   0.685
 34        0.636   0.049   0.000   0.685
 35        0.636   0.049   0.000   0.685
 36        0.636   0.049   0.000   0.685
 37        0.865   1.777   0.000   2.642
 38        0.863   1.701   0.000   2.564
 39        0.865   1.778   0.000   2.643
 40        0.863   1.700   0.000   2.563
 41        0.865   1.777   0.000   2.643
 42        0.863   1.700   0.000   2.562
 43        0.866   1.779   0.000   2.644
 44        0.863   1.701   0.000   2.564
 45        0.866   1.779   0.000   2.644
 46        0.863   1.701   0.000   2.564
 47        0.866   1.778   0.000   2.643
 48        0.863   1.700   0.000   2.563
 49        0.865   1.777   0.000   2.642
 50        0.863   1.701   0.000   2.563
 51        0.865   1.778   0.000   2.643
 52        0.863   1.700   0.000   2.563
 53        0.865   1.778   0.000   2.643
 54        0.863   1.700   0.000   2.563
 55        0.866   1.779   0.000   2.645
 56        0.863   1.701   0.000   2.564
 57        0.865   1.773   0.000   2.637
 58        0.864   1.705   0.000   2.569
 59        0.865   1.773   0.000   2.637
 60        0.864   1.705   0.000   2.569
 61        0.866   1.778   0.000   2.644
 62        0.863   1.700   0.000   2.563
 63        0.865   1.778   0.000   2.643
 64        0.863   1.700   0.000   2.563
 65        0.865   1.779   0.000   2.644
 66        0.863   1.700   0.000   2.563
 67        0.865   1.776   0.000   2.641
 68        0.863   1.700   0.000   2.563
 69        0.865   1.772   0.000   2.636
 70        0.865   1.705   0.000   2.570
 71        0.865   1.772   0.000   2.637
 72        0.865   1.705   0.000   2.570
 73        0.866   1.779   0.000   2.644
 74        0.863   1.701   0.000   2.564
 75        0.865   1.778   0.000   2.643
 76        0.863   1.700   0.000   2.563
 77        0.865   1.778   0.000   2.643
 78        0.863   1.700   0.000   2.563
 79        0.866   1.778   0.000   2.644
 80        0.863   1.700   0.000   2.563
 81        0.865   1.779   0.000   2.644
 82        0.863   1.700   0.000   2.563
 83        0.865   1.776   0.000   2.641
 84        0.863   1.700   0.000   2.563
 85        0.876   1.760   0.000   2.636
 86        0.876   1.760   0.000   2.636
 87        0.876   1.760   0.000   2.636
 88        0.876   1.760   0.000   2.636
 89        0.876   1.760   0.000   2.637
 90        0.877   1.759   0.000   2.636
 91        0.875   1.759   0.000   2.634
 92        0.876   1.760   0.000   2.636
 93        0.876   1.760   0.000   2.636
 94        0.876   1.760   0.000   2.637
 95        0.877   1.759   0.000   2.636
 96        0.875   1.759   0.000   2.634
 97        0.877   1.760   0.000   2.637
 98        0.876   1.760   0.000   2.636
 99        0.876   1.760   0.000   2.636
100        0.875   1.759   0.000   2.634
101        0.877   1.759   0.000   2.637
102        0.875   1.759   0.000   2.634
103        0.876   1.760   0.000   2.636
104        0.876   1.760   0.000   2.636
105        0.876   1.760   0.000   2.636
106        0.876   1.760   0.000   2.636
107        0.876   1.760   0.000   2.636
108        0.876   1.760   0.000   2.637
109        1.576   3.543   0.000   5.119
110        1.576   3.542   0.000   5.118
111        1.576   3.541   0.000   5.117
112        1.576   3.543   0.000   5.119
113        1.576   3.543   0.000   5.119
114        1.576   3.542   0.000   5.118
115        1.576   3.542   0.000   5.118
116        1.576   3.542   0.000   5.118
117        1.576   3.542   0.000   5.118
118        1.576   3.543   0.000   5.119
119        1.579   3.524   0.000   5.103
120        1.579   3.549   0.000   5.128
121        1.576   3.542   0.000   5.118
122        1.576   3.542   0.000   5.118
123        1.576   3.542   0.000   5.118
124        1.576   3.542   0.000   5.118
125        1.579   3.523   0.000   5.102
126        1.580   3.545   0.000   5.126
127        1.576   3.543   0.000   5.119
128        1.576   3.542   0.000   5.118
129        1.576   3.542   0.000   5.118
130        1.576   3.542   0.000   5.118
131        1.576   3.543   0.000   5.119
132        1.576   3.542   0.000   5.118
133        1.576   3.542   0.000   5.118
134        1.576   3.542   0.000   5.118
135        1.576   3.542   0.000   5.118
136        1.576   3.543   0.000   5.119
137        1.576   3.542   0.000   5.118
138        1.576   3.542   0.000   5.118
139        1.576   3.542   0.000   5.118
140        1.576   3.542   0.000   5.118
141        1.576   3.542   0.000   5.118
142        1.576   3.543   0.000   5.119
143        1.580   3.545   0.000   5.126
144        1.579   3.524   0.000   5.103
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        1.576   3.542   0.000   5.118
149        1.579   3.550   0.000   5.128
150        1.579   3.524   0.000   5.103
151        1.576   3.543   0.000   5.119
152        1.576   3.542   0.000   5.118
153        1.576   3.542   0.000   5.118
154        1.576   3.543   0.000   5.119
155        1.576   3.543   0.000   5.118
156        1.576   3.541   0.000   5.118
157        1.603   3.125   0.000   4.728
------------------------------------------------
tot      159.447 304.457 109.227 573.131
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.006  -0.003   0.521   0.513
  2        0.005   0.003  -0.520  -0.512
  3       -0.005  -0.003   0.522   0.513
  4        0.005   0.003  -0.517  -0.509
  5       -0.005  -0.003   0.522   0.514
  6        0.005   0.003  -0.518  -0.509
  7       -0.006  -0.003   0.522   0.514
  8        0.005   0.003  -0.517  -0.509
  9       -0.006  -0.003   0.522   0.514
 10        0.006   0.003  -0.522  -0.514
 11        0.002   0.001  -0.196  -0.192
 12       -0.008  -0.011   0.693   0.675
 13        0.000  -0.000   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15        0.000  -0.000   0.000   0.000
 16       -0.000   0.000   0.000  -0.000
 17        0.000  -0.000   0.000   0.000
 18       -0.000   0.000   0.000  -0.000
 19        0.000  -0.000   0.000   0.000
 20       -0.000   0.000   0.000  -0.000
 21        0.000  -0.000   0.000   0.000
 22       -0.000   0.000   0.000  -0.000
 23       -0.000   0.000   0.000  -0.000
 24       -0.000   0.000   0.000  -0.000
 25        0.000  -0.000   0.000   0.000
 26       -0.000   0.000   0.000  -0.000
 27        0.000  -0.000   0.000   0.000
 28        0.000  -0.000   0.000   0.000
 29       -0.000   0.000   0.000  -0.000
 30        0.000  -0.000   0.000   0.000
 31       -0.000   0.000   0.000  -0.000
 32        0.000  -0.000   0.000   0.000
 33        0.000   0.000   0.000   0.000
 34        0.000  -0.000   0.000   0.000
 35        0.000  -0.000   0.000   0.000
 36       -0.000   0.000   0.000  -0.000
 37        0.000   0.001   0.000   0.001
 38        0.000   0.000   0.000   0.000
 39        0.000   0.001   0.000   0.001
 40        0.000   0.000   0.000   0.000
 41       -0.000  -0.000   0.000  -0.000
 42       -0.000  -0.000   0.000  -0.000
 43       -0.000  -0.001   0.000  -0.001
 44       -0.000  -0.000   0.000  -0.000
 45       -0.000   0.000   0.000   0.000
 46       -0.000  -0.000   0.000  -0.000
 47        0.000   0.001   0.000   0.001
 48        0.000   0.000   0.000   0.000
 49        0.000   0.001   0.000   0.001
 50        0.000   0.000   0.000   0.000
 51       -0.000  -0.001   0.000  -0.001
 52       -0.000  -0.000   0.000  -0.000
 53        0.000   0.000   0.000   0.000
 54       -0.000   0.000   0.000   0.000
 55        0.000   0.001   0.000   0.001
 56        0.000   0.000   0.000   0.000
 57        0.001   0.005   0.000   0.006
 58       -0.000  -0.001   0.000  -0.001
 59        0.001   0.005   0.000   0.005
 60       -0.000  -0.001   0.000  -0.001
 61       -0.000  -0.001   0.000  -0.001
 62       -0.000  -0.000   0.000  -0.000
 63       -0.000  -0.001   0.000  -0.001
 64       -0.000  -0.000   0.000  -0.000
 65        0.000   0.001   0.000   0.001
 66        0.000   0.000   0.000   0.000
 67        0.000   0.001   0.000   0.001
 68        0.000   0.000   0.000   0.000
 69        0.001   0.006   0.000   0.008
 70       -0.000  -0.000   0.000  -0.001
 71        0.002   0.006   0.000   0.008
 72       -0.000  -0.000   0.000  -0.001
 73       -0.000  -0.001   0.000  -0.001
 74       -0.000  -0.000   0.000  -0.000
 75        0.000  -0.000   0.000  -0.000
 76       -0.000  -0.000   0.000  -0.000
 77        0.000   0.001   0.000   0.001
 78        0.000   0.000   0.000   0.000
 79       -0.000  -0.000   0.000  -0.000
 80       -0.000  -0.000   0.000  -0.000
 81       -0.000  -0.000   0.000  -0.000
 82       -0.000  -0.000   0.000  -0.000
 83       -0.000   0.000   0.000   0.000
 84        0.000   0.000   0.000   0.000
 85        0.000   0.001   0.000   0.002
 86        0.000   0.000   0.000   0.000
 87       -0.000  -0.000   0.000  -0.000
 88       -0.000  -0.001   0.000  -0.002
 89        0.000   0.001   0.000   0.002
 90       -0.000  -0.001   0.000  -0.002
 91        0.000   0.001   0.000   0.001
 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  -0.001   0.000  -0.001
 96       -0.000  -0.000   0.000  -0.001
 97        0.000   0.000   0.000   0.000
 98       -0.000  -0.001   0.000  -0.002
 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  -0.002
102        0.000   0.001   0.000   0.001
103       -0.000  -0.001   0.000  -0.002
104        0.000   0.001   0.000   0.002
105        0.000  -0.000   0.000   0.000
106       -0.000  -0.000   0.000  -0.000
107        0.000   0.001   0.000   0.002
108       -0.000  -0.002   0.000  -0.002
109        0.004   0.078   0.000   0.083
110       -0.004  -0.078   0.000  -0.082
111        0.004   0.079   0.000   0.083
112       -0.004  -0.077   0.000  -0.081
113        0.004   0.079   0.000   0.083
114       -0.004  -0.077   0.000  -0.081
115        0.004   0.078   0.000   0.082
116       -0.004  -0.078   0.000  -0.082
117        0.004   0.079   0.000   0.083
118       -0.004  -0.078   0.000  -0.082
119       -0.002  -0.032   0.000  -0.034
120        0.002   0.050   0.000   0.051
121        0.004   0.078   0.000   0.082
122       -0.004  -0.078   0.000  -0.082
123       -0.004  -0.078   0.000  -0.082
124        0.004   0.078   0.000   0.082
125       -0.002  -0.033   0.000  -0.035
126        0.002   0.054   0.000   0.056
127       -0.004  -0.078   0.000  -0.082
128        0.004   0.079   0.000   0.083
129       -0.004  -0.078   0.000  -0.082
130        0.004   0.079   0.000   0.083
131        0.004   0.078   0.000   0.082
132       -0.004  -0.079   0.000  -0.083
133       -0.004  -0.078   0.000  -0.083
134        0.004   0.079   0.000   0.083
135       -0.004  -0.079   0.000  -0.083
136        0.004   0.078   0.000   0.082
137       -0.004  -0.078   0.000  -0.082
138        0.004   0.078   0.000   0.083
139       -0.004  -0.077   0.000  -0.081
140        0.004   0.079   0.000   0.083
141       -0.004  -0.079   0.000  -0.083
142        0.004   0.078   0.000   0.082
143        0.002   0.054   0.000   0.056
144       -0.002  -0.034   0.000  -0.036
145       -0.004  -0.077   0.000  -0.081
146        0.004   0.078   0.000   0.082
147        0.004   0.078   0.000   0.082
148       -0.004  -0.077   0.000  -0.081
149        0.002   0.049   0.000   0.051
150       -0.002  -0.032   0.000  -0.034
151        0.004   0.078   0.000   0.082
152       -0.004  -0.079   0.000  -0.083
153        0.004   0.078   0.000   0.082
154       -0.004  -0.078   0.000  -0.082
155       -0.004  -0.078   0.000  -0.082
156        0.004   0.079   0.000   0.083
157        0.014   1.079   0.000   1.093
------------------------------------------------
tot        0.011   1.177   0.513   1.702
 
    FORLOC:  cpu time    0.1452: real time    0.1452
    FORNL :  cpu time   11.7196: real time   11.7232
    STRESS:  cpu time   15.6594: real time   15.6644
    FORCOR:  cpu time    0.6546: real time    0.6570
    OFIELD:  cpu time    0.0016: real time    0.0016

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

         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)   -9.47913

 E6    (eV) :    -6.5150
 E8    (eV) :    -2.9642
 % E8        : 31.27
    FORVDW:  cpu time    1.0938: real time    1.0945

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   552.02788   552.02788   552.02788
  Ewald   10769.57961 10513.10712 10227.18103    43.95712   397.13508    31.40603
  Hartree 25291.98308 25242.99831 24963.86421    32.04185   393.74396    23.03798
  E(xc)   -3387.34909 -3388.35575 -3388.37381     0.08315    -0.00069     0.05941
  Local  -45137.76055-44836.35507-44270.81574   -78.33448  -792.18676   -56.11723
  n-local -1721.70939 -1720.06096 -1719.93177    -0.48072    -0.20313    -0.34685
  augment  1441.14556  1444.99100  1444.94764    -0.23894     0.16085    -0.17419
  Kinetic 12195.98464 12194.94264 12194.47254     3.29355     1.13563     2.36670
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.61831    -5.53152    -5.52625    -0.00060    -0.00697    -0.00039
  -------------------------------------------------------------------------------------
  Total      -1.71657    -2.23636    -2.15427     0.32094    -0.22204     0.23146
  in kB      -0.59290    -0.77244    -0.74408     0.11085    -0.07669     0.07995
  external pressure =       -0.70 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
 -----------------------------------------------------------------------------------------------
   0.416E+03 -.723E+03 0.245E+01   -.415E+03 0.720E+03 -.244E+01   -.170E+01 0.297E+01 -.163E-01
   -.419E+03 0.701E+03 0.392E+00   0.417E+03 -.698E+03 -.399E+00   0.177E+01 -.296E+01 0.752E-02
   -.420E+03 -.235E+03 -.662E+03   0.418E+03 0.235E+03 0.660E+03   0.177E+01 0.995E+00 0.278E+01
   0.418E+03 0.241E+03 0.680E+03   -.416E+03 -.240E+03 -.677E+03   -.176E+01 -.986E+00 -.277E+01
   -.420E+03 -.703E+03 -.132E+01   0.418E+03 0.700E+03 0.131E+01   0.177E+01 0.296E+01 0.612E-02
   0.418E+03 0.721E+03 0.482E+00   -.416E+03 -.719E+03 -.476E+00   -.175E+01 -.293E+01 -.412E-02
   -.419E+03 0.234E+03 0.661E+03   0.418E+03 -.233E+03 -.659E+03   0.177E+01 -.985E+00 -.280E+01
   0.416E+03 -.238E+03 -.682E+03   -.414E+03 0.238E+03 0.679E+03   -.170E+01 0.976E+00 0.280E+01
   -.420E+01 -.477E+03 0.675E+03   0.419E+01 0.475E+03 -.672E+03   0.129E-01 0.199E+01 -.281E+01
   -.426E+01 0.477E+03 -.675E+03   0.425E+01 -.475E+03 0.672E+03   0.142E-01 -.199E+01 0.281E+01
   0.718E+03 0.175E+01 0.136E+01   -.717E+03 -.169E+01 -.132E+01   -.139E+01 -.580E-01 -.389E-01
   -.658E+03 0.282E+02 0.204E+02   0.664E+03 -.274E+02 -.198E+02   -.604E+01 -.885E+00 -.636E+00
   -.173E+00 0.851E+02 -.194E+02   0.178E+00 -.912E+02 0.192E+02   -.125E-01 0.603E+01 0.123E+00
   0.646E+02 -.480E+02 -.339E+02   -.680E+02 0.521E+02 0.368E+02   0.339E+01 -.407E+01 -.288E+01
   -.197E+00 0.102E+02 0.867E+02   0.203E+00 -.123E+02 -.923E+02   -.137E-01 0.213E+01 0.564E+01
   -.646E+02 -.471E+02 -.333E+02   0.680E+02 0.512E+02 0.362E+02   -.334E+01 -.410E+01 -.290E+01
   0.849E+01 0.804E+02 -.334E+02   -.103E+02 -.853E+02 0.363E+02   0.184E+01 0.497E+01 -.288E+01
   -.720E+02 -.369E+02 -.194E+02   0.773E+02 0.400E+02 0.192E+02   -.521E+01 -.307E+01 0.135E+00
   0.748E+02 -.327E+02 -.348E+02   -.801E+02 0.335E+02 0.376E+02   0.525E+01 -.861E+00 -.281E+01
   -.957E+01 -.518E+01 0.859E+02   0.114E+02 0.624E+01 -.915E+02   -.184E+01 -.106E+01 0.564E+01
   -.946E+01 0.793E+02 -.335E+02   0.113E+02 -.843E+02 0.363E+02   -.184E+01 0.497E+01 -.288E+01
   0.859E+01 -.475E+01 0.869E+02   -.104E+02 0.581E+01 -.925E+02   0.184E+01 -.106E+01 0.564E+01
   -.720E+02 -.307E+02 -.283E+02   0.773E+02 0.316E+02 0.312E+02   -.521E+01 -.898E+00 -.294E+01
   0.748E+02 -.437E+02 -.191E+02   -.801E+02 0.466E+02 0.190E+02   0.525E+01 -.294E+01 0.125E+00
   -.716E+02 0.361E+02 0.200E+02   0.769E+02 -.391E+02 -.198E+02   -.523E+01 0.304E+01 -.125E+00
   0.885E+01 -.803E+02 0.335E+02   -.107E+02 0.853E+02 -.364E+02   0.184E+01 -.496E+01 0.288E+01
   -.917E+01 0.504E+01 -.860E+02   0.110E+02 -.609E+01 0.917E+02   -.184E+01 0.106E+01 -.565E+01
   0.750E+02 0.323E+02 0.351E+02   -.803E+02 -.331E+02 -.380E+02   0.522E+01 0.852E+00 0.285E+01
   -.716E+02 0.309E+02 0.273E+02   0.768E+02 -.318E+02 -.302E+02   -.523E+01 0.896E+00 0.291E+01
   0.750E+02 0.439E+02 0.186E+02   -.803E+02 -.469E+02 -.184E+02   0.522E+01 0.297E+01 -.149E+00
   -.907E+01 -.795E+02 0.334E+02   0.109E+02 0.845E+02 -.362E+02   -.183E+01 -.497E+01 0.288E+01
   0.895E+01 0.494E+01 -.869E+02   -.108E+02 -.600E+01 0.925E+02   0.185E+01 0.106E+01 -.564E+01
   -.649E+02 0.464E+02 0.328E+02   0.683E+02 -.505E+02 -.357E+02   -.337E+01 0.408E+01 0.289E+01
   -.369E-01 -.101E+02 -.868E+02   0.823E-02 0.122E+02 0.925E+02   0.221E-01 -.212E+01 -.564E+01
   0.643E+02 0.484E+02 0.342E+02   -.677E+02 -.524E+02 -.371E+02   0.335E+01 0.409E+01 0.289E+01
   -.210E-01 -.852E+02 0.195E+02   -.753E-02 0.912E+02 -.194E+02   0.219E-01 -.603E+01 -.116E+00
   -.116E+02 -.941E+01 -.963E+02   0.122E+02 0.973E+01 0.965E+02   -.611E+00 -.330E+00 -.187E+00
   -.168E+03 -.101E+03 -.988E+02   0.173E+03 0.103E+03 0.992E+02   -.456E+01 -.264E+01 -.447E+00
   0.710E+02 0.398E+02 0.475E+02   -.710E+02 -.398E+02 -.482E+02   -.820E-01 -.401E-01 0.751E+00
   0.208E+02 0.982E+01 0.218E+03   -.196E+02 -.912E+01 -.223E+03   -.121E+01 -.694E+00 0.514E+01
   0.168E+02 -.913E+02 0.294E+02   -.174E+02 0.916E+02 -.292E+02   0.599E+00 -.288E+00 -.258E+00
   0.170E+03 -.123E+03 -.555E+02   -.175E+03 0.124E+03 0.579E+02   0.455E+01 -.132E+01 -.235E+01
   -.736E+02 0.610E+02 0.252E+02   0.736E+02 -.617E+02 -.249E+02   0.587E-01 0.710E+00 -.291E+00
   -.233E+02 0.211E+03 -.583E+02   0.222E+02 -.216E+03 0.606E+02   0.113E+01 0.466E+01 -.236E+01
   -.738E+02 0.442E+02 0.493E+02   0.738E+02 -.441E+02 -.500E+02   0.586E-01 -.372E-01 0.766E+00
   -.237E+02 0.155E+02 0.218E+03   0.226E+02 -.148E+02 -.224E+03   0.113E+01 -.670E+00 0.518E+01
   0.169E+02 -.266E+01 -.955E+02   -.175E+02 0.299E+01 0.957E+02   0.600E+00 -.338E+00 -.183E+00
   0.170E+03 -.933E+02 -.970E+02   -.175E+03 0.960E+02 0.974E+02   0.455E+01 -.266E+01 -.453E+00
   -.116E+02 -.942E+02 0.234E+02   0.122E+02 0.945E+02 -.231E+02   -.612E+00 -.292E+00 -.251E+00
   -.168E+03 -.127E+03 -.619E+02   0.173E+03 0.128E+03 0.642E+02   -.456E+01 -.131E+01 -.234E+01
   0.709E+02 0.579E+02 0.216E+02   -.708E+02 -.586E+02 -.213E+02   -.829E-01 0.699E+00 -.290E+00
   0.205E+02 0.208E+03 -.636E+02   -.193E+02 -.213E+03 0.660E+02   -.121E+01 0.462E+01 -.237E+01
   0.852E+02 0.325E+02 0.229E+02   -.858E+02 -.321E+02 -.227E+02   0.552E+00 -.401E+00 -.284E+00
   0.190E+03 -.857E+02 -.607E+02   -.194E+03 0.890E+02 0.630E+02   0.341E+01 -.333E+01 -.235E+01
   -.894E+02 0.352E+02 0.249E+02   0.900E+02 -.348E+02 -.247E+02   -.563E+00 -.389E+00 -.276E+00
   -.195E+03 -.837E+02 -.592E+02   0.198E+03 0.871E+02 0.615E+02   -.341E+01 -.332E+01 -.235E+01
   0.157E+02 -.832E+02 0.521E+02   -.157E+02 0.830E+02 -.531E+02   0.345E-01 0.153E+00 0.100E+01
   0.266E+02 -.251E+02 0.220E+03   -.264E+02 0.238E+02 -.226E+03   -.174E+00 0.131E+01 0.517E+01
   0.156E+02 0.215E+02 -.951E+02   -.157E+02 -.224E+02 0.953E+02   0.420E-01 0.995E+00 -.186E+00
   0.264E+02 0.199E+03 -.963E+02   -.263E+02 -.205E+03 0.968E+02   -.174E+00 0.531E+01 -.481E+00
   0.184E+02 0.111E+01 0.966E+02   -.190E+02 -.146E+01 -.968E+02   0.605E+00 0.353E+00 0.178E+00
   0.171E+03 0.914E+02 0.991E+02   -.176E+03 -.940E+02 -.995E+02   0.456E+01 0.266E+01 0.438E+00
   -.726E+02 -.453E+02 -.494E+02   0.726E+02 0.453E+02 0.501E+02   0.654E-01 0.404E-01 -.757E+00
   -.220E+02 -.169E+02 -.219E+03   0.209E+02 0.162E+02 0.224E+03   0.116E+01 0.673E+00 -.516E+01
   0.721E+02 -.580E+02 -.215E+02   -.721E+02 0.587E+02 0.213E+02   -.747E-01 -.707E+00 0.290E+00
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 -----------------------------------------------------------------------------------------------
   0.333E+02 0.344E+01 0.245E+01   -.341E-12 0.583E-12 -.483E-12   -.333E+02 -.344E+01 -.245E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     22.69414     14.57028     15.28879        -0.005119      0.003206     -0.002264
     23.93005     12.44514     15.29127        -0.003172      0.003635      0.001410
     23.96263      3.06194      8.65115        -0.000490      0.000426     -0.002374
     22.72781      2.35141      6.64811        -0.004275     -0.002341     -0.003926
     23.96415      9.17647      0.00453        -0.001372     -0.002290     -0.001396
     22.72909      7.05115      0.00158        -0.000416      0.000512      0.001614
     23.93118     18.56339      6.63754        -0.003780     -0.000343      0.004205
     22.69564     19.26957      8.64193        -0.005230      0.002222      0.005018
     28.01730     11.52260      6.64328        -0.000575      0.000869      0.000230
     28.01755     10.10322      8.65045         0.000795     -0.002418      0.001343
     26.93088     21.61836     15.28845         0.011308      0.001773      0.002913
     29.77409     21.61866     15.28787        -0.010390     -0.001000     -0.001156
     18.66909      8.33621      0.43700        -0.007526      0.001198      0.001206
     23.11223     15.87699     11.22869        -0.002768     -0.001653     -0.001807
     18.66792      3.19369      7.71269        -0.007403      0.001668      0.001773
     14.20115     15.88332     11.23297        -0.000972      0.000557      0.000615
     12.06729     12.13956     11.22340        -0.000133      0.000149      0.000327
     20.81188     12.07483      0.42885         0.008609     -0.001363     -0.001971
     16.49761      4.43254     11.22220         0.009039     -0.001748      0.008642
     25.27250     14.63640      7.71236        -0.001114     -0.000461      0.000173
     25.27018     12.14701     11.22973        -0.000904     -0.000200      0.000105
     12.06537     14.62851      7.70684        -0.000009      0.000402      0.000071
     20.80969      4.43596     11.23961         0.007709     -0.003096     -0.000628
     16.49974     12.05860      0.43234         0.010182      0.007336     -0.003755
     20.79141      9.55786     14.85799         0.003221     -0.001985     -0.001937
     12.06328      9.47781      4.06386         0.000509     -0.000595      0.000238
     25.26825      6.99765      7.58757        -0.001149      0.000189     -0.000023
     16.47973     17.19658      4.04929         0.004931     -0.000109     -0.005389
     20.79162     17.18663      4.06259         0.002976     -0.002312     -0.001384
     16.47945      9.54771     14.87224         0.005466     -0.004926      0.001138
     25.26641      9.48660      4.07050        -0.000940     -0.000295      0.000250
     12.06067      6.98881      7.58086         0.000420     -0.000802      0.000030
     14.21448      5.74383      4.06205        -0.001945     -0.001560     -0.001484
     18.62794     18.42960      7.57545        -0.006579     -0.000004     -0.002682
     23.12737      5.74582      4.06350        -0.002503      0.001011      0.000808
     18.62715     13.28347     14.85646        -0.006706     -0.003163      0.000500
     17.45440     10.12240      0.45695         0.010273     -0.002886     -0.002307
     16.16430      9.36801      0.37343        -0.007775      0.018250     -0.001561
     24.12978     13.97668     11.36851        -0.001081     -0.002570     -0.000914
     23.75829     13.76244     12.80277        -0.004411      0.004079     -0.001130
     19.87572      3.80777      9.39449         0.004303     -0.000163      0.001866
     21.17227      3.47605      8.72055        -0.003518     -0.002626     -0.005516
     13.19489     15.37497      9.39012        -0.001433     -0.000040      0.000116
     13.54808     16.66319      8.71655        -0.001176      0.000325     -0.000325
     13.19599     13.97576     11.36696        -0.001251      0.000129     -0.000002
     13.54978     13.76928     12.80578        -0.001589     -0.000505      0.000686
     19.87721     10.12622      0.45342         0.004763      0.001598     -0.000696
     21.17354      9.37998      0.36722        -0.004440     -0.006044      0.000781
     17.45277      3.80929      9.38916         0.006847     -0.002959      0.001713
     16.16295      3.47670      8.70580        -0.005436      0.002500      0.012894
     24.13108     15.37644      9.39064        -0.001464     -0.000954      0.000573
     23.76069     16.65755      8.71061        -0.002508      0.000063      0.001521
     25.34591     13.28015      9.39212        -0.001203     -0.001332      0.000688
     26.27584     12.32233      8.71470        -0.000623      0.000878     -0.000014
     11.99692     13.26996      9.38443        -0.000349     -0.000125     -0.000858
     11.06970     12.31135      8.70643         0.000244      0.000410      0.001423
     18.65647      4.50351     11.37149         0.017415      0.000582      0.002644
     18.69820      4.91705     12.81502         0.019761      0.004189      0.006512
     18.65869     12.22221      0.44886         0.022311      0.002570      0.001190
     18.70067     13.72102      0.35864         0.019068      0.008468      0.001649
     19.84491     11.50008     14.83574         0.004621     -0.004741     -0.000533
     21.13861     12.25041     14.91694        -0.008005      0.009957      0.000176
     13.20029      7.64630      3.92384        -0.000160     -0.002409     -0.000749
     13.56146      7.85470      2.48638        -0.003968      0.005900     -0.000346
     24.13620      6.25243      5.90533        -0.001795      0.001366     -0.000835
     23.77471      4.96812      6.58241        -0.003015     -0.000001     -0.001138
     17.42291     17.81904      5.88980         0.006199      0.001230      0.000006
     16.13026     18.15265      6.56824        -0.003673     -0.001127     -0.007070
     18.63921     17.11963      3.91679         0.012491     -0.000486     -0.001504
     18.69494     16.69988      2.47407         0.025425     -0.002303     -0.008767
     18.63893      9.39745     14.84395         0.014653     -0.002038     -0.001032
     18.69433      7.89765     14.92823         0.027152     -0.009167      0.000503
     25.33922      8.35472      5.90867        -0.001049     -0.000486     -0.000649
     26.26669      9.31337      6.58661        -0.000684      0.000183     -0.000216
     11.99086      8.34694      5.90275        -0.000330     -0.001892      0.000744
     11.06114      9.30481      6.58007         0.000269     -0.000451     -0.000166
     13.19869      6.24672      5.90109        -0.000542      0.000135     -0.000345
     13.55877      4.96017      6.57574        -0.001812      0.000189      0.001052
     19.84568     17.81437      5.90120         0.004208     -0.001050     -0.003607
     21.13970     18.14263      6.58031        -0.005446      0.002221      0.005502
     24.13519      7.65172      3.92800        -0.002083     -0.000320      0.000130
     23.77329      7.86247      2.49160        -0.002083     -0.000827      0.000464
     17.42234     11.49051     14.84433         0.005778      0.000063      0.000628
     16.12963     12.24104     14.93101        -0.003656     -0.007609      0.000881
     18.66708      9.42408      0.45808        -0.015131      0.006329     -0.001189
     23.72439     15.14265     10.70918        -0.003178      0.000991     -0.000959
     18.66567      3.57736      8.73088        -0.011783      0.000025      0.003619
     13.59815     15.14389     10.70994        -0.000621      0.001479      0.000315
     12.39761     13.03696     10.70443         0.000887      0.001219      0.000643
     19.87367     11.52470      0.45242        -0.008834      0.000329     -0.000017
     17.44513      4.27479     10.71049        -0.005631     -0.000252      0.006798
     24.94044     14.44482      8.73070        -0.000760     -0.000203     -0.001370
     24.93913     13.04390     10.71015        -0.000770      0.000133     -0.001093
     12.39650     14.43763      8.72549         0.000301      0.000014      0.001102
     19.87160      4.27428     10.71295        -0.006093     -0.001126      0.000313
     17.44712     11.52330      0.45421        -0.009589      0.009272     -0.002446
     19.84956     10.10190     14.83678        -0.009531     -0.000293     -0.000737
     12.39511      8.58142      4.58376        -0.000489      0.000685     -0.001030
     24.93770      7.18815      6.56861        -0.001028      0.000988      0.000518
     17.42350     17.35251      4.56840        -0.009293     -0.000315     -0.005097
     19.84998     17.34815      4.58296        -0.008104     -0.000753      0.000494
     17.42317     10.08920     14.84597        -0.011303     -0.004579      0.001603
     24.93664      8.58884      4.58932        -0.000239      0.001723      0.000244
     12.39362      7.18064      6.56291        -0.000141     -0.000786     -0.002017
     13.60541      6.48002      4.58259        -0.001007     -0.000710     -0.000867
     18.63199     18.04733      6.55675        -0.013455     -0.000432     -0.002873
     23.73285      6.48387      4.58553        -0.001980      0.000292      0.000699
     18.63122     12.19555     14.83663        -0.014191     -0.002301     -0.000226
     15.09329     10.06437      0.32445         0.000758      0.007596     -0.000912
     24.20034     12.70077     13.36084        -0.000700     -0.000853      0.002315
     22.24050      3.66141      9.39664        -0.001303      0.001514      0.000842
     13.09781     16.83596      7.53238        -0.004545     -0.000003      0.002223
     14.24497     14.68398     13.36594        -0.001319     -0.000761      0.000829
     21.09912      8.10443      0.31796        -0.001197     -0.000208     -0.000220
     16.24238      3.00483      7.52080        -0.004021     -0.000115      0.004636
     23.05747     17.48587      9.38474        -0.003878     -0.002862     -0.001798
     26.64559     12.61992      7.52773        -0.001380      0.000176     -0.000761
     10.69963     11.29206      9.38324         0.001493      0.000020     -0.000870
     17.55872      5.05988     13.40262         0.018402      0.004879      0.011805
     19.83733     14.26423      0.31502         0.008173     -0.013891      0.000865
     21.06193     13.52589     14.96350        -0.003690     -0.003879      0.000555
     14.26122      6.94160      1.92931         0.003157     -0.002734     -0.001793
     23.07710      4.13646      5.90674        -0.003573      0.003555      0.000426
     16.20759     18.62590      7.75318        -0.007158      0.000495     -0.005191
     17.55917     16.55241      1.87912         0.009084      0.001953     -0.007639
     19.83683      7.36922     14.96705        -0.007502      0.010562     -0.003409
     26.63670      9.01527      7.77326         0.000001     -0.001716      0.001205
     10.69065     10.32430      5.90363        -0.000301     -0.001436      0.001083
     13.11046      4.78557      7.76045        -0.003774     -0.000242     -0.000887
     22.20893     17.95713      5.90582        -0.001846     -0.000517     -0.003794
     24.21794      8.92392      1.93510        -0.001505      0.001853      0.001683
     15.05916     11.54392     14.97846        -0.001799     -0.005042     -0.000447
     22.20806     11.55303     14.96613        -0.001667     -0.002970      0.000309
     13.11309      8.91354      1.92724        -0.002489     -0.004255      0.001319
     15.05978     17.96616      5.89484        -0.000914      0.000200     -0.004895
     24.21907      4.79700      7.76870        -0.000648      0.001463      0.001850
     23.07555      6.94848      1.93251        -0.002537      0.002061      0.002792
     16.20691     13.51601     14.98176        -0.004666     -0.001878      0.002686
     21.06366     18.61257      7.76699        -0.005301     -0.000632     -0.002435
     14.25788      4.13047      5.90008         0.001784     -0.002343      0.001677
     10.69068      9.00674      7.76671         0.000464      0.001537     -0.001200
     26.63675     10.33274      5.90990        -0.000120      0.000072      0.000206
     19.83726     16.55868      1.96349        -0.004643     -0.000849      0.012075
     17.55849      7.28757     14.98426         0.008449     -0.008196      0.002175
     16.24339      8.09344      0.32452        -0.004929      0.002689     -0.002017
     23.05469     14.67402     13.35853        -0.000383     -0.001845     -0.004299
     14.24307     17.49607      9.39262        -0.001200     -0.000031     -0.000789
     21.09813      3.00396      7.53453        -0.001441      0.001801      0.001833
     19.83462      5.05867     13.34169         0.008483     -0.002956     -0.013527
     17.56112     14.32265      0.30073         0.016601      0.011638      0.003780
     10.69925     12.60993      7.52005         0.000050      0.001421     -0.002030
     26.64614     11.30268      9.39095        -0.000027     -0.000338     -0.000465
     24.20278     16.82954      7.52364        -0.001382      0.000791     -0.000442
     15.09180      3.66155      9.37874        -0.000966      0.001406      0.008236
     13.09939     12.71026     13.36301        -0.004533      0.000900     -0.001248
     22.24191     10.07906      0.31795        -0.002067      0.000542     -0.000740
     12.91052      0.19626      0.14279         0.025551     -0.012961     -0.006518
 -----------------------------------------------------------------------------------
    total drift:                               -0.002555      0.000465     -0.002029


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1118.06704623 eV

  energy  without entropy=    -1118.06704623  energy(sigma->0) =    -1118.06704623
 


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


    POTLOK:  cpu time    0.6143: real time    0.6143


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


 stress matrix after NEB project (eV)
     -1.71657      0.32094      0.23146
      0.32094     -2.23636     -0.22204
      0.23146     -0.22204     -2.15427
  FORCES: max atom, RMS     0.029383    0.008730
  FORCE total and by dimension    0.109389    0.027152
  Stress total and by dimension    3.605630    2.236362
 writing wavefunctions
     LOOP+:  cpu time  108.0367: real time  108.1744
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.366   0.365   9.114   9.845
  2        0.364   0.364   9.114   9.842
  3        0.364   0.364   9.114   9.842
  4        0.366   0.365   9.114   9.845
  5        0.365   0.364   9.114   9.842
  6        0.366   0.365   9.114   9.845
  7        0.364   0.363   9.114   9.841
  8        0.366   0.365   9.114   9.845
  9        0.365   0.364   9.115   9.844
 10        0.365   0.365   9.115   9.844
 11        0.396   0.416   9.067   9.879
 12        0.347   0.422   9.018   9.787
 13        0.636   0.049   0.000   0.685
 14        0.636   0.049   0.000   0.685
 15        0.636   0.049   0.000   0.685
 16        0.636   0.049   0.000   0.685
 17        0.636   0.049   0.000   0.685
 18        0.635   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        0.636   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   0.684
 26        0.636   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        0.636   0.049   0.000   0.685
 33        0.636   0.049   0.000   0.685
 34        0.636   0.049   0.000   0.685
 35        0.636   0.049   0.000   0.685
 36        0.636   0.049   0.000   0.685
 37        0.865   1.777   0.000   2.642
 38        0.863   1.701   0.000   2.564
 39        0.865   1.778   0.000   2.643
 40        0.863   1.700   0.000   2.563
 41        0.865   1.777   0.000   2.643
 42        0.863   1.700   0.000   2.562
 43        0.866   1.779   0.000   2.644
 44        0.863   1.701   0.000   2.564
 45        0.866   1.779   0.000   2.644
 46        0.863   1.701   0.000   2.564
 47        0.866   1.778   0.000   2.643
 48        0.863   1.700   0.000   2.563
 49        0.865   1.777   0.000   2.642
 50        0.863   1.701   0.000   2.563
 51        0.865   1.778   0.000   2.643
 52        0.863   1.700   0.000   2.563
 53        0.865   1.778   0.000   2.643
 54        0.863   1.700   0.000   2.563
 55        0.866   1.779   0.000   2.645
 56        0.863   1.701   0.000   2.564
 57        0.865   1.773   0.000   2.637
 58        0.864   1.705   0.000   2.569
 59        0.865   1.773   0.000   2.637
 60        0.864   1.705   0.000   2.569
 61        0.866   1.778   0.000   2.644
 62        0.863   1.700   0.000   2.563
 63        0.865   1.778   0.000   2.643
 64        0.863   1.700   0.000   2.563
 65        0.865   1.779   0.000   2.644
 66        0.863   1.700   0.000   2.563
 67        0.865   1.776   0.000   2.641
 68        0.863   1.700   0.000   2.563
 69        0.865   1.772   0.000   2.636
 70        0.865   1.705   0.000   2.570
 71        0.865   1.772   0.000   2.637
 72        0.865   1.705   0.000   2.570
 73        0.866   1.779   0.000   2.644
 74        0.863   1.701   0.000   2.564
 75        0.865   1.778   0.000   2.643
 76        0.863   1.700   0.000   2.563
 77        0.865   1.778   0.000   2.643
 78        0.863   1.700   0.000   2.563
 79        0.866   1.778   0.000   2.644
 80        0.863   1.700   0.000   2.563
 81        0.865   1.779   0.000   2.644
 82        0.863   1.700   0.000   2.563
 83        0.865   1.776   0.000   2.641
 84        0.863   1.700   0.000   2.563
 85        0.876   1.760   0.000   2.636
 86        0.876   1.760   0.000   2.636
 87        0.876   1.760   0.000   2.636
 88        0.876   1.760   0.000   2.636
 89        0.876   1.760   0.000   2.637
 90        0.877   1.759   0.000   2.636
 91        0.875   1.759   0.000   2.634
 92        0.876   1.760   0.000   2.636
 93        0.876   1.760   0.000   2.636
 94        0.876   1.760   0.000   2.637
 95        0.877   1.759   0.000   2.636
 96        0.875   1.759   0.000   2.634
 97        0.877   1.760   0.000   2.637
 98        0.876   1.760   0.000   2.636
 99        0.876   1.760   0.000   2.636
100        0.875   1.759   0.000   2.634
101        0.877   1.759   0.000   2.637
102        0.875   1.759   0.000   2.634
103        0.876   1.760   0.000   2.636
104        0.876   1.760   0.000   2.636
105        0.876   1.760   0.000   2.636
106        0.876   1.760   0.000   2.636
107        0.876   1.760   0.000   2.636
108        0.876   1.760   0.000   2.637
109        1.576   3.543   0.000   5.119
110        1.576   3.542   0.000   5.118
111        1.576   3.541   0.000   5.117
112        1.576   3.543   0.000   5.119
113        1.576   3.543   0.000   5.119
114        1.576   3.542   0.000   5.118
115        1.576   3.542   0.000   5.118
116        1.576   3.542   0.000   5.118
117        1.576   3.542   0.000   5.118
118        1.576   3.543   0.000   5.119
119        1.579   3.524   0.000   5.103
120        1.579   3.549   0.000   5.128
121        1.576   3.542   0.000   5.118
122        1.576   3.542   0.000   5.118
123        1.576   3.542   0.000   5.118
124        1.576   3.542   0.000   5.118
125        1.579   3.523   0.000   5.102
126        1.580   3.545   0.000   5.126
127        1.576   3.543   0.000   5.119
128        1.576   3.542   0.000   5.118
129        1.576   3.542   0.000   5.118
130        1.576   3.542   0.000   5.118
131        1.576   3.543   0.000   5.119
132        1.576   3.542   0.000   5.118
133        1.576   3.542   0.000   5.118
134        1.576   3.542   0.000   5.118
135        1.576   3.542   0.000   5.118
136        1.576   3.543   0.000   5.119
137        1.576   3.542   0.000   5.118
138        1.576   3.542   0.000   5.118
139        1.576   3.542   0.000   5.118
140        1.576   3.542   0.000   5.118
141        1.576   3.542   0.000   5.118
142        1.576   3.543   0.000   5.119
143        1.580   3.545   0.000   5.126
144        1.579   3.524   0.000   5.103
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        1.576   3.542   0.000   5.118
149        1.579   3.550   0.000   5.128
150        1.579   3.524   0.000   5.103
151        1.576   3.543   0.000   5.119
152        1.576   3.542   0.000   5.118
153        1.576   3.542   0.000   5.118
154        1.576   3.543   0.000   5.119
155        1.576   3.543   0.000   5.118
156        1.576   3.541   0.000   5.118
157        1.603   3.125   0.000   4.728
------------------------------------------------
tot      159.447 304.457 109.227 573.131
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.006  -0.003   0.521   0.513
  2        0.005   0.003  -0.520  -0.512
  3       -0.005  -0.003   0.522   0.513
  4        0.005   0.003  -0.517  -0.509
  5       -0.005  -0.003   0.522   0.514
  6        0.005   0.003  -0.518  -0.509
  7       -0.006  -0.003   0.522   0.514
  8        0.005   0.003  -0.517  -0.509
  9       -0.006  -0.003   0.522   0.514
 10        0.006   0.003  -0.522  -0.514
 11        0.002   0.001  -0.196  -0.192
 12       -0.008  -0.011   0.693   0.675
 13        0.000  -0.000   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15        0.000  -0.000   0.000   0.000
 16       -0.000   0.000   0.000  -0.000
 17        0.000  -0.000   0.000   0.000
 18       -0.000   0.000   0.000  -0.000
 19        0.000  -0.000   0.000   0.000
 20       -0.000   0.000   0.000  -0.000
 21        0.000  -0.000   0.000   0.000
 22       -0.000   0.000   0.000  -0.000
 23       -0.000   0.000   0.000  -0.000
 24       -0.000   0.000   0.000  -0.000
 25        0.000  -0.000   0.000   0.000
 26       -0.000   0.000   0.000  -0.000
 27        0.000  -0.000   0.000   0.000
 28        0.000  -0.000   0.000   0.000
 29       -0.000   0.000   0.000  -0.000
 30        0.000  -0.000   0.000   0.000
 31       -0.000   0.000   0.000  -0.000
 32        0.000  -0.000   0.000   0.000
 33        0.000   0.000   0.000   0.000
 34        0.000  -0.000   0.000   0.000
 35        0.000  -0.000   0.000   0.000
 36       -0.000   0.000   0.000  -0.000
 37        0.000   0.001   0.000   0.001
 38        0.000   0.000   0.000   0.000
 39        0.000   0.001   0.000   0.001
 40        0.000   0.000   0.000   0.000
 41       -0.000  -0.000   0.000  -0.000
 42       -0.000  -0.000   0.000  -0.000
 43       -0.000  -0.001   0.000  -0.001
 44       -0.000  -0.000   0.000  -0.000
 45       -0.000   0.000   0.000   0.000
 46       -0.000  -0.000   0.000  -0.000
 47        0.000   0.001   0.000   0.001
 48        0.000   0.000   0.000   0.000
 49        0.000   0.001   0.000   0.001
 50        0.000   0.000   0.000   0.000
 51       -0.000  -0.001   0.000  -0.001
 52       -0.000  -0.000   0.000  -0.000
 53        0.000   0.000   0.000   0.000
 54       -0.000   0.000   0.000   0.000
 55        0.000   0.001   0.000   0.001
 56        0.000   0.000   0.000   0.000
 57        0.001   0.005   0.000   0.006
 58       -0.000  -0.001   0.000  -0.001
 59        0.001   0.005   0.000   0.005
 60       -0.000  -0.001   0.000  -0.001
 61       -0.000  -0.001   0.000  -0.001
 62       -0.000  -0.000   0.000  -0.000
 63       -0.000  -0.001   0.000  -0.001
 64       -0.000  -0.000   0.000  -0.000
 65        0.000   0.001   0.000   0.001
 66        0.000   0.000   0.000   0.000
 67        0.000   0.001   0.000   0.001
 68        0.000   0.000   0.000   0.000
 69        0.001   0.006   0.000   0.008
 70       -0.000  -0.000   0.000  -0.001
 71        0.002   0.006   0.000   0.008
 72       -0.000  -0.000   0.000  -0.001
 73       -0.000  -0.001   0.000  -0.001
 74       -0.000  -0.000   0.000  -0.000
 75        0.000  -0.000   0.000  -0.000
 76       -0.000  -0.000   0.000  -0.000
 77        0.000   0.001   0.000   0.001
 78        0.000   0.000   0.000   0.000
 79       -0.000  -0.000   0.000  -0.000
 80       -0.000  -0.000   0.000  -0.000
 81       -0.000  -0.000   0.000  -0.000
 82       -0.000  -0.000   0.000  -0.000
 83       -0.000   0.000   0.000   0.000
 84        0.000   0.000   0.000   0.000
 85        0.000   0.001   0.000   0.002
 86        0.000   0.000   0.000   0.000
 87       -0.000  -0.000   0.000  -0.000
 88       -0.000  -0.001   0.000  -0.002
 89        0.000   0.001   0.000   0.002
 90       -0.000  -0.001   0.000  -0.002
 91        0.000   0.001   0.000   0.001
 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  -0.001   0.000  -0.001
 96       -0.000  -0.000   0.000  -0.001
 97        0.000   0.000   0.000   0.000
 98       -0.000  -0.001   0.000  -0.002
 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  -0.002
102        0.000   0.001   0.000   0.001
103       -0.000  -0.001   0.000  -0.002
104        0.000   0.001   0.000   0.002
105        0.000  -0.000   0.000   0.000
106       -0.000  -0.000   0.000  -0.000
107        0.000   0.001   0.000   0.002
108       -0.000  -0.002   0.000  -0.002
109        0.004   0.078   0.000   0.083
110       -0.004  -0.078   0.000  -0.082
111        0.004   0.079   0.000   0.083
112       -0.004  -0.077   0.000  -0.081
113        0.004   0.079   0.000   0.083
114       -0.004  -0.077   0.000  -0.081
115        0.004   0.078   0.000   0.082
116       -0.004  -0.078   0.000  -0.082
117        0.004   0.079   0.000   0.083
118       -0.004  -0.078   0.000  -0.082
119       -0.002  -0.032   0.000  -0.034
120        0.002   0.050   0.000   0.051
121        0.004   0.078   0.000   0.082
122       -0.004  -0.078   0.000  -0.082
123       -0.004  -0.078   0.000  -0.082
124        0.004   0.078   0.000   0.082
125       -0.002  -0.033   0.000  -0.035
126        0.002   0.054   0.000   0.056
127       -0.004  -0.078   0.000  -0.082
128        0.004   0.079   0.000   0.083
129       -0.004  -0.078   0.000  -0.082
130        0.004   0.079   0.000   0.083
131        0.004   0.078   0.000   0.082
132       -0.004  -0.079   0.000  -0.083
133       -0.004  -0.078   0.000  -0.083
134        0.004   0.079   0.000   0.083
135       -0.004  -0.079   0.000  -0.083
136        0.004   0.078   0.000   0.082
137       -0.004  -0.078   0.000  -0.082
138        0.004   0.078   0.000   0.083
139       -0.004  -0.077   0.000  -0.081
140        0.004   0.079   0.000   0.083
141       -0.004  -0.079   0.000  -0.083
142        0.004   0.078   0.000   0.082
143        0.002   0.054   0.000   0.056
144       -0.002  -0.034   0.000  -0.036
145       -0.004  -0.077   0.000  -0.081
146        0.004   0.078   0.000   0.082
147        0.004   0.078   0.000   0.082
148       -0.004  -0.077   0.000  -0.081
149        0.002   0.049   0.000   0.051
150       -0.002  -0.032   0.000  -0.034
151        0.004   0.078   0.000   0.082
152       -0.004  -0.079   0.000  -0.083
153        0.004   0.078   0.000   0.082
154       -0.004  -0.078   0.000  -0.082
155       -0.004  -0.078   0.000  -0.082
156        0.004   0.079   0.000   0.083
157        0.014   1.079   0.000   1.093
------------------------------------------------
tot        0.011   1.177   0.513   1.702
 

 total amount of memory used by VASP on root node   184368. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      38569. kBytes
   fftplans  :      15971. kBytes
   grid      :      44728. kBytes
   one-center:        497. kBytes
   wavefun   :      54603. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      223.964
                            User time (sec):      221.393
                          System time (sec):        2.571
                         Elapsed time (sec):      226.055
  
                   Maximum memory used (kb):      472940.
                   Average memory used (kb):           0.
  
                          Minor page faults:        92781
                          Major page faults:           10
                 Voluntary context switches:         7589
