 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.03.22  05:37:19
 running on   72 total cores
 distrk:  each k-point on   72 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  24 cores,    3 groups


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


 INCAR:
 POTCAR:    PAW_PBE Cu 22Jun2005                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   

 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      For optimal performance we recommend to set                            |
|        NCORE= 4 - approx SQRT( number of cores)                             |
|      NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).     |
|      This setting can  greatly improve the performance of VASP for DFT.     |
|      The default, NPAR=number of cores might be grossly inefficient         |
|      on modern multi-core architectures or massively parallel machines.     |
|      Do your own testing !!!!                                               |
|      Unfortunately you need to use the default for GW and RPA calculations. |
|      (for HF NCORE is supported but not extensively tested yet)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

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

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

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

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

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


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


 ion  position               nearest neighbor table
   1  0.434  0.566  1.000- 122 1.97 110 1.97 135 1.97 147 1.97   2 2.46
   2  0.565  0.435  0.000- 134 1.96 146 1.96 123 1.96 111 1.97   1 2.46
   3  0.000  0.000  0.566- 137 1.97 148 1.97 125 1.97 112 1.97   4 2.46
   4  1.000  1.000  0.435- 136 1.96 149 1.96 124 1.96 113 1.96   3 2.46
   5  1.000  0.566  0.000- 132 1.97 139 1.97 114 1.97 157 1.97   6 2.46
   6  0.999  0.434  0.000- 156 1.97 138 1.97 115 1.97 133 1.97   5 2.46
   7  0.577  1.000  0.422- 158 1.90 131 2.01 116 2.01 154 2.01 141 2.02   8 2.55
   8  0.441  1.000  0.558- 140 1.94 130 1.94 155 1.94 117 1.94   7 2.55
   9  0.000  0.565  0.435- 143 1.96 152 1.96 118 1.96 129 1.97  10 2.46
  10  0.000  0.434  0.566- 128 1.97 119 1.97 153 1.97 142 1.97   9 2.46
  11  0.434  0.000  0.999- 151 1.97 145 1.97 126 1.97 120 1.97  12 2.46
  12  0.565  0.000  1.000- 121 1.96 127 1.96 144 1.96 150 1.97  11 2.46
  13  0.734  0.504  0.029-  86 1.09
  14  0.504  0.735  0.733-  87 1.09
  15  0.736  0.029  0.503-  88 1.09
  16  0.027  0.734  0.735-  89 1.09
  17  0.028  0.504  0.734-  90 1.09
  18  0.734  0.735  0.028-  91 1.09
  19  0.504  0.028  0.731-  92 1.09
  20  0.735  0.733  0.504-  93 1.09
  21  0.733  0.504  0.735-  94 1.09
  22  0.028  0.734  0.504-  95 1.09
  23  0.733  0.028  0.735-  96 1.09
  24  0.504  0.734  0.029-  97 1.09
  25  0.496  0.266  0.972-  98 1.09
  26  0.265  0.496  0.267-  99 1.09
  27  0.971  0.266  0.496- 100 1.09
  28  0.265  0.972  0.266- 101 1.09
  29  0.496  0.971  0.265- 102 1.09
  30  0.265  0.266  0.972- 103 1.09
  31  0.971  0.496  0.266- 104 1.09
  32  0.266  0.265  0.496- 105 1.09
  33  0.496  0.267  0.265- 106 1.09
  34  0.267  0.971  0.496- 107 1.09
  35  0.972  0.266  0.266- 108 1.09
  36  0.266  0.496  0.972- 109 1.09
  37  0.724  0.006  0.330- 158 0.98
  38  0.613  0.614  0.030-  97 1.40  86 1.40  39 1.50
  39  0.569  0.570  0.025- 146 1.28 110 1.28  38 1.50
  40  0.614  0.614  0.743-  94 1.40  87 1.40  41 1.50
  41  0.569  0.570  0.837- 147 1.28 111 1.28  40 1.50
  42  0.743  0.030  0.614-  88 1.40  96 1.40  43 1.50
  43  0.837  0.024  0.571- 112 1.28 149 1.28  42 1.50
  44  0.029  0.743  0.614-  95 1.40  89 1.40  45 1.50
  45  0.024  0.837  0.570- 148 1.28 113 1.28  44 1.50
  46  0.029  0.614  0.743-  90 1.40  89 1.40  47 1.50
  47  0.024  0.570  0.837- 114 1.28 156 1.28  46 1.50
  48  0.743  0.614  0.030-  86 1.40  91 1.40  49 1.50
  49  0.837  0.570  0.024- 157 1.28 115 1.28  48 1.50
  50  0.615  0.030  0.612-  88 1.40  92 1.40  51 1.50
  51  0.573  0.024  0.565- 116 1.27 155 1.28  50 1.50
  52  0.615  0.743  0.613-  87 1.40  93 1.40  53 1.50
  53  0.572  0.837  0.567- 154 1.27 117 1.28  52 1.50
  54  0.743  0.613  0.615-  93 1.40  94 1.40  55 1.50
  55  0.837  0.569  0.571- 118 1.28 153 1.28  54 1.50
  56  0.030  0.614  0.614-  90 1.40  95 1.40  57 1.50
  57  0.025  0.569  0.570- 152 1.28 119 1.28  56 1.50
  58  0.613  0.030  0.742-  96 1.40  92 1.40  59 1.50
  59  0.568  0.024  0.836- 120 1.28 150 1.28  58 1.50
  60  0.614  0.743  0.030-  97 1.40  91 1.40  61 1.50
  61  0.569  0.837  0.024- 121 1.28 151 1.28  60 1.50
  62  0.386  0.386  0.970- 109 1.40  98 1.40  63 1.50
  63  0.430  0.431  0.976- 134 1.28 122 1.28  62 1.50
  64  0.385  0.387  0.257- 106 1.40  99 1.40  65 1.50
  65  0.429  0.431  0.163- 123 1.28 135 1.28  64 1.50
  66  0.970  0.257  0.386- 100 1.40 108 1.40  67 1.50
  67  0.976  0.163  0.430- 124 1.28 137 1.28  66 1.50
  68  0.257  0.970  0.386- 107 1.40 101 1.40  69 1.50
  69  0.163  0.976  0.430- 136 1.28 125 1.28  68 1.50
  70  0.385  0.970  0.256- 102 1.40 101 1.40  71 1.50
  71  0.429  0.976  0.162- 144 1.28 126 1.28  70 1.50
  72  0.386  0.257  0.970- 103 1.40  98 1.40  73 1.50
  73  0.430  0.163  0.976- 127 1.28 145 1.28  72 1.50
  74  0.970  0.386  0.387- 100 1.40 104 1.40  75 1.50
  75  0.975  0.430  0.431- 143 1.28 128 1.28  74 1.50
  76  0.257  0.386  0.386-  99 1.40 105 1.40  77 1.50
  77  0.163  0.429  0.431- 142 1.28 129 1.28  76 1.50
  78  0.386  0.257  0.385- 105 1.40 106 1.40  79 1.50
  79  0.432  0.163  0.428- 141 1.27 130 1.28  78 1.50
  80  0.387  0.970  0.385- 107 1.40 102 1.40  81 1.50
  81  0.432  0.975  0.428- 131 1.27 140 1.28  80 1.50
  82  0.970  0.386  0.257- 104 1.40 108 1.40  83 1.50
  83  0.976  0.430  0.163- 132 1.28 138 1.28  82 1.50
  84  0.257  0.386  0.971- 109 1.40 103 1.40  85 1.50
  85  0.163  0.430  0.976- 133 1.28 139 1.28  84 1.50
  86  0.700  0.571  0.030-  13 1.09  38 1.40  48 1.40
  87  0.571  0.701  0.700-  14 1.09  52 1.40  40 1.40
  88  0.701  0.030  0.570-  15 1.09  42 1.40  50 1.40
  89  0.029  0.700  0.700-  16 1.09  46 1.40  44 1.40
  90  0.030  0.570  0.700-  17 1.09  56 1.40  46 1.40
  91  0.700  0.700  0.030-  18 1.09  60 1.40  48 1.40
  92  0.571  0.030  0.698-  19 1.09  50 1.40  58 1.40
  93  0.701  0.699  0.571-  20 1.09  54 1.40  52 1.40
  94  0.700  0.571  0.701-  21 1.09  54 1.40  40 1.40
  95  0.030  0.700  0.571-  22 1.09  56 1.40  44 1.40
  96  0.699  0.030  0.700-  23 1.09  42 1.40  58 1.40
  97  0.570  0.700  0.030-  24 1.09  38 1.40  60 1.40
  98  0.429  0.300  0.970-  25 1.09  62 1.40  72 1.40
  99  0.299  0.429  0.300-  26 1.09  64 1.40  76 1.40
 100  0.970  0.300  0.430-  27 1.09  74 1.40  66 1.40
 101  0.299  0.970  0.300-  28 1.09  70 1.40  68 1.40
 102  0.429  0.970  0.299-  29 1.09  70 1.40  80 1.40
 103  0.300  0.300  0.971-  30 1.09  84 1.40  72 1.40
 104  0.970  0.429  0.300-  31 1.09  74 1.40  82 1.40
 105  0.300  0.299  0.429-  32 1.09  78 1.40  76 1.40
 106  0.429  0.300  0.299-  33 1.09  64 1.40  78 1.40
 107  0.300  0.970  0.429-  34 1.09  80 1.40  68 1.40
 108  0.970  0.300  0.300-  35 1.09  82 1.40  66 1.40
 109  0.300  0.429  0.970-  36 1.09  84 1.40  62 1.40
 110  0.491  0.614  0.022-  39 1.28   1 1.97
 111  0.613  0.493  0.874-  41 1.28   2 1.97
 112  0.874  0.021  0.615-  43 1.28   3 1.97
 113  0.020  0.874  0.493-  45 1.28   4 1.96
 114  0.021  0.614  0.874-  47 1.28   5 1.97
 115  0.873  0.492  0.021-  49 1.28   6 1.97
 116  0.619  0.021  0.488-  51 1.27   7 2.01
 117  0.494  0.875  0.610-  53 1.28   8 1.94
 118  0.874  0.613  0.493-  55 1.28   9 1.96
 119  0.022  0.491  0.614-  57 1.28  10 1.97
 120  0.491  0.020  0.873-  59 1.28  11 1.97
 121  0.614  0.874  0.020-  61 1.28  12 1.96
 122  0.386  0.508  0.978-  63 1.28   1 1.97
 123  0.507  0.387  0.126-  65 1.28   2 1.96
 124  0.980  0.126  0.386-  67 1.28   4 1.96
 125  0.126  0.979  0.508-  69 1.28   3 1.97
 126  0.385  0.980  0.126-  71 1.28  11 1.97
 127  0.508  0.126  0.979-  73 1.28  12 1.96
 128  0.978  0.386  0.509-  75 1.28  10 1.97
 129  0.126  0.507  0.387-  77 1.28   9 1.97
 130  0.389  0.125  0.505-  79 1.28   8 1.94
 131  0.509  0.978  0.383-  81 1.27   7 2.01
 132  0.979  0.508  0.127-  83 1.28   5 1.97
 133  0.126  0.386  0.980-  85 1.28   6 1.97
 134  0.508  0.386  0.979-  63 1.28   2 1.96
 135  0.385  0.509  0.126-  65 1.28   1 1.97
 136  0.126  0.979  0.386-  69 1.28   4 1.96
 137  0.979  0.126  0.508-  67 1.28   3 1.97
 138  0.979  0.386  0.127-  83 1.28   6 1.97
 139  0.126  0.508  0.980-  85 1.28   5 1.97
 140  0.389  0.979  0.506-  81 1.28   8 1.94
 141  0.509  0.128  0.383-  79 1.27   7 2.02
 142  0.126  0.385  0.508-  77 1.28  10 1.97
 143  0.979  0.508  0.387-  75 1.28   9 1.96
 144  0.507  0.979  0.126-  71 1.28  12 1.96
 145  0.386  0.127  0.978-  73 1.28  11 1.97
 146  0.613  0.492  0.021-  39 1.28   2 1.96
 147  0.492  0.615  0.874-  41 1.28   1 1.97
 148  0.021  0.874  0.614-  45 1.28   3 1.97
 149  0.874  0.021  0.493-  43 1.28   4 1.96
 150  0.612  0.021  0.873-  59 1.28  12 1.97
 151  0.492  0.874  0.020-  61 1.28  11 1.97
 152  0.021  0.613  0.492-  57 1.28   9 1.96
 153  0.874  0.491  0.615-  55 1.28  10 1.97
 154  0.617  0.871  0.490-  53 1.27   7 2.01
 155  0.495  0.021  0.608-  51 1.28   8 1.94
 156  0.020  0.492  0.874-  47 1.28   6 1.97
 157  0.873  0.614  0.021-  49 1.28   5 1.97
 158  0.681  0.999  0.323-  37 0.98   7 1.90
 

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 =    158
   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=  17329
   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  25  72  49
 NGX,Y,Z   is equivalent  to a cutoff of  12.44, 12.44, 12.44 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  24.89, 24.88, 24.88 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.  34.78 34.78 34.78*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    250;   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 =     739.0000    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.               =      29.36       198.16
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.887428  1.676996 10.714978  0.787529
  Thomas-Fermi vector in A             =   2.008725
 
 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           80
 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 :     4639.48
      direct lattice vectors                 reciprocal lattice vectors
    18.703700000  0.000000000  0.000000000     0.053465357 -0.030732521 -0.021723451
     9.322456548 16.218274532  0.000000000     0.000000000  0.061658840 -0.021771045
     9.318499114  5.400340544 15.294568144     0.000000000  0.000000000  0.065382690

  length of vectors
    18.703700000 18.706700000 18.706200000     0.065383030  0.065389533  0.065382690


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     4639.48
      direct lattice vectors                 reciprocal lattice vectors
    18.703700000  0.000000000  0.000000000     0.053465357 -0.030732521 -0.021723451
     9.322456548 16.218274532  0.000000000     0.000000000  0.061658840 -0.021771045
     9.318499114  5.400340544 15.294568144     0.000000000  0.000000000  0.065382690

  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) 
   0.43384300  0.56609774  0.99987982
   0.56504586  0.43484875  0.00002288
   0.00017502  0.00004043  0.56598917
   0.99978387  0.99981866  0.43487008
   0.99987583  0.56558887  0.00040080
   0.99949672  0.43448396  0.00016476
   0.57708943  0.99966281  0.42236302
   0.44097711  0.99963887  0.55809487
   0.00000620  0.56505828  0.43495769
   0.00010512  0.43378964  0.56615329
   0.43369322  0.00010251  0.99912726
   0.56480602  0.00037676  0.99954244
   0.73360381  0.50406959  0.02860950
   0.50426733  0.73495899  0.73337474
   0.73577729  0.02910900  0.50308907
   0.02748001  0.73433595  0.73462552
   0.02848958  0.50375238  0.73412141
   0.73403758  0.73450671  0.02799425
   0.50413740  0.02806970  0.73144792
   0.73494406  0.73293880  0.50403254
   0.73343593  0.50414356  0.73536499
   0.02814958  0.73380530  0.50418750
   0.73253387  0.02814293  0.73537219
   0.50363287  0.73401518  0.02850751
   0.49586461  0.26603844  0.97170642
   0.26479032  0.49588907  0.26661557
   0.97127887  0.26604143  0.49636446
   0.26463687  0.97204845  0.26583163
   0.49596969  0.97102462  0.26511961
   0.26541141  0.26571536  0.97212487
   0.97125939  0.49608427  0.26640896
   0.26645477  0.26483153  0.49560013
   0.49566888  0.26669272  0.26479335
   0.26656409  0.97115316  0.49566159
   0.97195255  0.26568721  0.26584471
   0.26591054  0.49603669  0.97165738
   0.72447898  0.00632819  0.33042319
   0.61336086  0.61379213  0.03000935
   0.56905025  0.56952185  0.02450739
   0.61363087  0.61441330  0.74335803
   0.56903137  0.57047044  0.83724234
   0.74324509  0.02993983  0.61408860
   0.83720869  0.02420701  0.57055550
   0.02918852  0.74315531  0.61418406
   0.02352478  0.83713312  0.57002982
   0.02931978  0.61385342  0.74344695
   0.02362268  0.56972046  0.83744110
   0.74287449  0.61406663  0.02970532
   0.83685333  0.56987130  0.02409679
   0.61494369  0.02998020  0.61177863
   0.57293709  0.02431931  0.56527781
   0.61462658  0.74290378  0.61344328
   0.57189826  0.83676423  0.56739163
   0.74344380  0.61323210  0.61457113
   0.83735807  0.56868310  0.57067907
   0.02979099  0.61352631  0.61390422
   0.02452415  0.56911465  0.56956822
   0.61303250  0.02957690  0.74236683
   0.56820135  0.02395989  0.83641982
   0.61363417  0.74335889  0.02952617
   0.56949558  0.83741315  0.02353254
   0.38613300  0.38629624  0.97020392
   0.43044901  0.43070353  0.97553327
   0.38541357  0.38666170  0.25653094
   0.42931860  0.43125451  0.16263159
   0.97027381  0.25677354  0.38631754
   0.97609939  0.16276447  0.43041751
   0.25665178  0.97014290  0.38597494
   0.16271884  0.97583548  0.43042144
   0.38548028  0.97020586  0.25625699
   0.42928173  0.97614495  0.16218111
   0.38588077  0.25684521  0.97040988
   0.43006754  0.16297027  0.97569280
   0.96986177  0.38628176  0.38662680
   0.97540769  0.43048276  0.43096215
   0.25664828  0.38551189  0.38635939
   0.16278199  0.42947733  0.43095038
   0.38636836  0.25682080  0.38521454
   0.43219592  0.16279367  0.42775775
   0.38653794  0.96961253  0.38542899
   0.43215255  0.97510151  0.42842596
   0.97019344  0.38610792  0.25707558
   0.97582199  0.43029231  0.16310104
   0.25654774  0.38606572  0.97061845
   0.16253739  0.43020888  0.97637997
   0.69963600  0.57067976  0.03001458
   0.57082852  0.70061263  0.69971181
   0.70103805  0.03030697  0.56972580
   0.02919416  0.70017104  0.70046764
   0.02977737  0.57041470  0.70018322
   0.69989333  0.70037226  0.02962228
   0.57066511  0.02973525  0.69815701
   0.70080539  0.69929407  0.57073007
   0.69985856  0.57066969  0.70082659
   0.02959478  0.69986608  0.57079546
   0.69927339  0.02976882  0.70035976
   0.57024962  0.70007125  0.02992631
   0.42926526  0.30001709  0.97022223
   0.29923581  0.42929529  0.30016277
   0.96988800  0.30000775  0.42973623
   0.29919680  0.97025473  0.29965933
   0.42933146  0.96967125  0.29915065
   0.29956028  0.29983527  0.97050534
   0.96986707  0.42945855  0.30034650
   0.30018001  0.29920696  0.42907652
   0.42912295  0.30046956  0.29906304
   0.30027524  0.96972887  0.42906017
   0.97026171  0.29980485  0.30003528
   0.29983790  0.42942456  0.97025819
   0.49137915  0.61367395  0.02153706
   0.61300218  0.49276242  0.87374746
   0.87367629  0.02064752  0.61515434
   0.01995824  0.87358374  0.49257618
   0.02050778  0.61397369  0.87402010
   0.87316986  0.49233409  0.02080804
   0.61872871  0.02130968  0.48807916
   0.49387278  0.87467619  0.61028399
   0.87381519  0.61274741  0.49303452
   0.02167974  0.49140346  0.61370088
   0.49081612  0.02036555  0.87259607
   0.61381420  0.87420547  0.01999795
   0.38631649  0.50841871  0.97834864
   0.50699602  0.38725294  0.12621344
   0.97958760  0.12607802  0.38602790
   0.12649601  0.97942710  0.50782212
   0.38479145  0.97968299  0.12555176
   0.50755730  0.12649804  0.97914566
   0.97839328  0.38628164  0.50862502
   0.12628580  0.50719169  0.38696745
   0.38874050  0.12458936  0.50530619
   0.50918185  0.97814163  0.38347405
   0.97921180  0.50779452  0.12672146
   0.12587583  0.38596658  0.97958045
   0.50793250  0.38643702  0.97895278
   0.38483192  0.50868397  0.12620755
   0.12599748  0.97869876  0.38643393
   0.97918269  0.12642717  0.50805488
   0.97885074  0.38607423  0.12653316
   0.12622471  0.50774162  0.97966545
   0.38863599  0.97850262  0.50623397
   0.50943138  0.12831707  0.38265154
   0.12643068  0.38502619  0.50841972
   0.97891566  0.50793215  0.38662877
   0.50686143  0.97927401  0.12583749
   0.38594729  0.12653635  0.97831399
   0.61339673  0.49207593  0.02102969
   0.49156758  0.61492174  0.87355981
   0.02072671  0.87367084  0.61414026
   0.87360087  0.02118152  0.49290637
   0.61212673  0.02121354  0.87312697
   0.49190388  0.87367425  0.02032486
   0.02113170  0.61341302  0.49206881
   0.87376350  0.49122724  0.61513930
   0.61738734  0.87136994  0.49042705
   0.49526876  0.02083950  0.60803744
   0.02027991  0.49219388  0.87381611
   0.87349626  0.61408105  0.02096627
   0.68057165  0.99928531  0.32281788
 
 position of ions in cartesian coordinates  (Angst):
  22.70927000 14.58082000 15.29273000
  14.62252000  7.05262000  0.00035000
   5.27782000  3.05719000  8.65656000
  32.07276000 18.56378000  6.65115000
  23.97779000  9.17504000  0.00613000
  22.74628000  7.04747000  0.00252000
  24.04881000 18.49371000  6.45986000
  22.76760000 19.22632000  8.53582000
   9.32100000 11.51319000  6.65249000
   9.32165000 10.09274000  8.65907000
  17.42299000  5.39729000 15.28122000
  19.88171000  5.40398000 15.28757000
  18.68687000  8.32964000  0.43757000
  23.11724000 15.88024000 11.21665000
  18.72116000  3.18895000  7.69453000
  14.20540000 15.87689000 11.23578000
  12.06998000 12.13450000 11.22807000
  20.83749000 12.06361000  0.42816000
  16.50691000  4.40531000 11.18718000
  25.27579000 14.60895000  7.70896000
  25.27032000 12.14756000 11.24709000
  12.06564000 14.62384000  7.71133000
  20.81602000  4.42769000 11.24720000
  16.52827000 12.05841000  0.43601000
  20.80948000  9.56223000 14.86183000
  12.05992000  9.48228000  4.07777000
  25.27204000  6.99527000  7.59168000
  16.48872000 17.20053000  4.06578000
  20.79932000 17.18008000  4.05489000
  16.50004000  9.55925000 14.86823000
  25.27340000  9.48433000  4.07461000
  12.07082000  6.97152000  7.57999000
  14.22455000  5.75527000  4.04990000
  18.65809000 18.42717000  7.58093000
  23.13324000  5.74464000  4.06598000
  18.65218000 13.29214000 14.86108000
  16.68848000  1.88703000  5.05368000
  17.47381000 10.11671000  0.45898000
  16.18106000  9.36901000  0.37483000
  24.13199000 13.97911000 11.36934000
  23.76302000 13.77344000 12.80526000
  19.90293000  3.80186000  9.39222000
  21.20129000  3.47379000  8.72640000
  13.19724000 15.36950000  9.39368000
  13.55596000 16.65521000  8.71836000
  13.19882000 13.97051000 11.37070000
  13.55672000 13.76235000 12.80830000
  19.89592000 10.11952000  0.45433000
  21.18940000  9.37246000  0.36855000
  17.48207000  3.79004000  9.35689000
  16.21030000  3.44711000  8.64568000
  24.13785000 15.36142000  9.38235000
  23.78455000 16.63498000  8.67801000
  25.34886000 13.26446000  9.39960000
  26.28109000 12.30492000  8.72829000
  11.99744000 13.26563000  9.38940000
  11.07176000 12.30592000  8.71130000
  18.65945000  4.48872000 11.35418000
  18.64501000  4.90554000 12.79268000
  18.68230000 12.21545000  0.45159000
  18.67771000 13.70848000  0.35992000
  19.86419000 11.50449000 14.83885000
  21.15671000 12.25348000 14.92036000
  13.20378000  7.65634000  3.92353000
  13.56568000  7.87247000  2.48738000
  24.14137000  6.25067000  5.90856000
  23.78488000  4.96416000  6.58305000
  17.44116000 17.81844000  5.90332000
  16.15151000 18.15079000  6.58311000
  18.64254000 17.11894000  3.91934000
  18.64051000 16.70722000  2.48049000
  18.65459000  9.40613000 14.84200000
  18.65513000  7.91217000 14.92280000
  25.34388000  8.35274000  5.91329000
  26.27281000  9.30903000  6.59138000
  11.99448000  8.33881000  5.90920000
  11.06422000  9.29266000  6.59120000
  13.21034000  6.24548000  5.89169000
  13.58736000  4.95027000  6.54237000
  19.86048000 17.80689000  5.89497000
  21.16548000 18.12811000  6.55259000
  24.14124000  7.65030000  3.93186000
  23.78272000  7.85940000  2.49456000
  17.44218000 11.50299000 14.84519000
  16.14905000 12.25003000 14.93331000
  18.68561000  9.41753000  0.45906000
  23.72830000 15.14141000 10.70179000
  18.70353000  3.56824000  8.71371000
  13.60066000 15.13833000 10.71335000
  12.39927000 13.03237000 10.70900000
  19.89582000 11.51880000  0.45306000
  17.45653000  4.25254000 10.67801000
  24.94514000 14.42348000  8.72907000
  24.94064000 13.03998000 10.71884000
  12.39696000 14.43311000  8.73007000
  19.88282000  4.26498000 10.71170000
  17.47103000 11.51556000  0.45771000
  19.86676000 10.10529000 14.83913000
  12.39597000  8.58341000  4.59086000
  24.94180000  7.18633000  6.57263000
  17.43362000 17.35412000  4.58316000
  19.85744000 17.34191000  4.57538000
  17.44174000 10.10387000 14.84346000
  24.94249000  8.58705000  4.59367000
  12.40217000  7.16978000  6.56254000
  13.61412000  6.48814000  4.57404000
  18.65471000 18.04440000  6.56229000
  23.73828000  6.48261000  4.58891000
  18.65272000 12.20425000 14.83968000
  15.11225000 10.06904000  0.32940000
  24.20118000 12.71029000 13.36359000
  22.26578000  3.65691000  9.40852000
  13.10731000 16.82810000  7.53374000
  14.25187000 14.67760000 13.36776000
  21.11517000  8.09718000  0.31825000
  16.31934000  2.98140000  7.46496000
  23.07831000 17.48148000  9.33403000
  26.65023000 12.60026000  7.54075000
  10.70535000 11.28391000  9.38629000
  17.50122000  5.04261000 13.34598000
  19.81669000 14.28610000  0.30586000
  21.08200000 13.52909000 14.96342000
  14.26897000  6.96217000  1.93038000
  23.09447000  4.12945000  5.90413000
  16.22875000 18.62703000  7.76692000
  17.50003000 16.56679000  1.92026000
  19.79664000  7.33930000 14.97561000
  26.64029000  9.01157000  7.77920000
  10.69624000 10.31553000  5.91850000
  13.14106000  4.74945000  7.72844000
  22.21567000 17.93466000  5.86507000
  24.22963000  8.91989000  1.93815000
  15.08072000 11.54978000 14.98226000
  22.22513000 11.55402000 14.97266000
  13.11603000  8.93154000  1.93029000
  15.08148000 17.95968000  5.91034000
  24.22726000  4.79410000  7.77048000
  23.08639000  6.94478000  1.93527000
  16.22328000 13.52522000 14.98356000
  21.10832000 18.60346000  7.74263000
  14.29022000  4.14753000  5.85249000
  10.69182000  8.99010000  7.77606000
  26.64732000 10.32571000  5.91332000
  19.78204000 16.56170000  1.92463000
  17.51469000  7.33543000 14.96289000
  16.25611000  8.09419000  0.32164000
  23.06698000 14.69049000 13.36072000
  14.25529000 17.48600000  9.39301000
  21.13018000  3.00539000  7.53879000
  19.78303000  5.05923000 13.35410000
  17.53461000 14.27925000  0.31086000
  10.69910000 12.60584000  7.52598000
  26.65423000 11.28882000  9.40829000
  24.24078000 16.78059000  7.50087000
  15.12363000  3.62159000  9.29967000
  13.11042000 12.70144000 13.36464000
  22.25773000 10.07256000  0.32067000
  25.05318000 17.95001000  4.93736000
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   62455

 maximum and minimum number of plane-waves per node :      2611     2594

 maximum number of plane-waves:     62455
 maximum index in each direction: 
   IXMAX=   34   IYMAX=   34   IZMAX=   34
   IXMIN=  -29   IYMIN=  -29   IZMIN=    0

 NGX is ok and might be reduce to 128
 NGY is ok and might be reduce to 128
 NGZ is ok and might be reduce to 138

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


 total amount of memory used by VASP on root node   128885. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :       8092. kBytes
   fftplans  :      12974. kBytes
   grid      :      39719. kBytes
   one-center:        108. kBytes
   wavefun   :      37992. kBytes
 
     INWAV:  cpu time    3.4026: real time    3.4172
 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          726 (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    0.0099: real time    0.0107


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


    POTLOK:  cpu time    0.8453: real time    0.8465
    SETDIJ:  cpu time    0.0417: real time    0.0616
    TRIAL :  cpu time    6.6665: real time    6.7044
    CORREC:  cpu time    2.5167: real time    2.5213
    CHARGE:  cpu time    0.5870: real time    0.6163
    --------------------------------------------
      LOOP:  cpu time   10.6745: real time   10.7677

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1114388E+04  (-0.2985500E-06)
 number of electron     738.9999971 magnetization      -0.9999999
 augmentation part      122.6584324 magnetization      -0.4425991

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       553.06197283
  Ewald energy   TEWEN  =     31818.62245831
  -Hartree energ DENC   =    -75829.75642824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2980.04351317
  PAW double counting   =     69612.85518042   -71062.34724813
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7971.02819405
  atomic energy  EATOM  =     48784.16057801
  ---------------------------------------------------
  free energy    TOTEN  =     -1114.38816767 eV

  energy without entropy =    -1114.38816767  energy(sigma->0) =    -1114.38816767


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




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


    POTLOK:  cpu time    0.8364: real time    0.8371
    SETDIJ:  cpu time    0.0386: real time    0.0386
    TRIAL :  cpu time    6.6953: real time    6.7025
    CORREC:  cpu time    2.5280: real time    2.5294
    CHARGE:  cpu time    0.5842: real time    0.5847
    --------------------------------------------
      LOOP:  cpu time   10.6835: real time   10.6942

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3117966E-06  (-0.5870144E-07)
 number of electron     738.9999971 magnetization      -0.9999999
 augmentation part      122.6584242 magnetization      -0.4425785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       553.06197283
  Ewald energy   TEWEN  =     31818.62245831
  -Hartree energ DENC   =    -75829.78473911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2980.04405819
  PAW double counting   =     69612.86967357   -71062.36769313
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7970.99447666
  atomic energy  EATOM  =     48784.16057801
  ---------------------------------------------------
  free energy    TOTEN  =     -1114.38816798 eV

  energy without entropy =    -1114.38816798  energy(sigma->0) =    -1114.38816798


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


  average scaling for gradient   0.9273


 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 -74.3788       2 -74.3805       3 -74.4102       4 -74.4192       5 -74.3816
       6 -74.3828       7 -75.0635       8 -74.8557       9 -74.3881      10 -74.3852
      11 -74.3972      12 -74.4044      13 -40.2717      14 -40.3239      15 -40.3605
      16 -40.2858      17 -40.2814      18 -40.2733      19 -40.3728      20 -40.2360
      21 -40.2820      22 -40.2864      23 -40.3278      24 -40.2773      25 -40.2652
      26 -40.2798      27 -40.2814      28 -40.2948      29 -40.2277      30 -40.2781
      31 -40.2715      32 -40.3203      33 -40.2255      34 -40.3225      35 -40.2839
      36 -40.2717      37 -41.7844      38 -57.5745      39 -60.0089      40 -57.5942
      41 -60.0151      42 -57.6366      43 -60.0588      44 -57.5890      45 -60.0324
      46 -57.5829      47 -60.0131      48 -57.5759      49 -60.0081      50 -57.6888
      51 -60.1639      52 -57.6214      53 -60.0649      54 -57.5841      55 -60.0108
      56 -57.5834      57 -60.0165      58 -57.6475      59 -60.0493      60 -57.5791
      61 -60.0211      62 -57.5725      63 -60.0054      64 -57.5789      65 -60.0046
      66 -57.5844      67 -60.0308      68 -57.5993      69 -60.0387      70 -57.5887
      71 -60.0183      72 -57.5777      73 -60.0192      74 -57.5781      75 -60.0127
      76 -57.5919      77 -60.0173      78 -57.6160      79 -60.0572      80 -57.6171
      81 -60.0569      82 -57.5786      83 -60.0099      84 -57.5745      85 -60.0095
      86 -57.3759      87 -57.4146      88 -57.4459      89 -57.3879      90 -57.3843
      91 -57.3795      92 -57.4743      93 -57.3752      94 -57.3901      95 -57.3875
      96 -57.4421      97 -57.3772      98 -57.3749      99 -57.3867     100 -57.3819
     101 -57.3985     102 -57.3753     103 -57.3783     104 -57.3787     105 -57.4109
     106 -57.3692     107 -57.4127     108 -57.3846     109 -57.3741     110 -78.8660
     111 -78.8656     112 -78.9142     113 -78.8922     114 -78.8696     115 -78.8650
     116 -78.9928     117 -79.0496     118 -78.8646     119 -78.8732     120 -78.9002
     121 -78.8856     122 -78.8626     123 -78.8582     124 -78.8935     125 -78.8975
     126 -78.8801     127 -78.8822     128 -78.8699     129 -78.8687     130 -79.0440
     131 -78.8452     132 -78.8662     133 -78.8677     134 -78.8637     135 -78.8626
     136 -78.9019     137 -78.8884     138 -78.8675     139 -78.8663     140 -79.0407
     141 -78.8389     142 -78.8732     143 -78.8728     144 -78.8740     145 -78.8762
     146 -78.8677     147 -78.8705     148 -78.8906     149 -78.9151     150 -78.8976
     151 -78.8780     152 -78.8743     153 -78.8680     154 -78.8544     155 -79.1153
     156 -78.8694     157 -78.8653     158 -77.7117
 
 
 
 E-fermi :  -3.4215     XC(G=0):  -4.0890     alpha+bet : -2.9051


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.5547      1.00000
      2     -25.4760      1.00000
      3     -25.4594      1.00000
      4     -25.4469      1.00000
      5     -25.4421      1.00000
      6     -25.4394      1.00000
      7     -25.3946      1.00000
      8     -25.3412      1.00000
      9     -25.3112      1.00000
     10     -25.2935      1.00000
     11     -25.2835      1.00000
     12     -25.2774      1.00000
     13     -25.2762      1.00000
     14     -25.2734      1.00000
     15     -25.2641      1.00000
     16     -25.2514      1.00000
     17     -25.2494      1.00000
     18     -25.2486      1.00000
     19     -25.2440      1.00000
     20     -25.1811      1.00000
     21     -25.1657      1.00000
     22     -25.1537      1.00000
     23     -25.1501      1.00000
     24     -25.1455      1.00000
     25     -23.3157      1.00000
     26     -23.2400      1.00000
     27     -23.2223      1.00000
     28     -23.2101      1.00000
     29     -23.2062      1.00000
     30     -23.2036      1.00000
     31     -23.1613      1.00000
     32     -23.1085      1.00000
     33     -23.0796      1.00000
     34     -23.0603      1.00000
     35     -23.0508      1.00000
     36     -23.0478      1.00000
     37     -23.0431      1.00000
     38     -23.0431      1.00000
     39     -23.0415      1.00000
     40     -23.0362      1.00000
     41     -23.0242      1.00000
     42     -23.0216      1.00000
     43     -23.0180      1.00000
     44     -22.9809      1.00000
     45     -22.9644      1.00000
     46     -22.9532      1.00000
     47     -22.9498      1.00000
     48     -22.9463      1.00000
     49     -20.9025      1.00000
     50     -20.0131      1.00000
     51     -19.9613      1.00000
     52     -19.9523      1.00000
     53     -19.9467      1.00000
     54     -19.9442      1.00000
     55     -19.9408      1.00000
     56     -19.9367      1.00000
     57     -19.9330      1.00000
     58     -17.5102      1.00000
     59     -17.4989      1.00000
     60     -17.4628      1.00000
     61     -17.4601      1.00000
     62     -17.4495      1.00000
     63     -17.4466      1.00000
     64     -17.4437      1.00000
     65     -17.4272      1.00000
     66     -17.4224      1.00000
     67     -17.4204      1.00000
     68     -17.4192      1.00000
     69     -17.4136      1.00000
     70     -17.4126      1.00000
     71     -17.4113      1.00000
     72     -17.4075      1.00000
     73     -17.3997      1.00000
     74     -14.3962      1.00000
     75     -14.3838      1.00000
     76     -14.3482      1.00000
     77     -14.3460      1.00000
     78     -14.3370      1.00000
     79     -14.2831      1.00000
     80     -14.2750      1.00000
     81     -14.2488      1.00000
     82     -14.2432      1.00000
     83     -14.2409      1.00000
     84     -14.2355      1.00000
     85     -14.2296      1.00000
     86     -14.2272      1.00000
     87     -14.2231      1.00000
     88     -14.2182      1.00000
     89     -14.2090      1.00000
     90     -14.0049      1.00000
     91     -13.7367      1.00000
     92     -13.7045      1.00000
     93     -13.6998      1.00000
     94     -13.6540      1.00000
     95     -13.6202      1.00000
     96     -13.6182      1.00000
     97     -13.6105      1.00000
     98     -11.8807      1.00000
     99     -11.8564      1.00000
    100     -11.7336      1.00000
    101     -11.7197      1.00000
    102     -11.7159      1.00000
    103     -11.4991      1.00000
    104     -11.4700      1.00000
    105     -11.4642      1.00000
    106     -11.4438      1.00000
    107     -11.4337      1.00000
    108     -11.4270      1.00000
    109     -11.4161      1.00000
    110     -11.4084      1.00000
    111     -11.3900      1.00000
    112     -11.3804      1.00000
    113     -11.3671      1.00000
    114     -11.2242      1.00000
    115     -11.1992      1.00000
    116     -11.1892      1.00000
    117     -11.1145      1.00000
    118     -11.0005      1.00000
    119     -10.9534      1.00000
    120     -10.9442      1.00000
    121     -10.9387      1.00000
    122     -10.9348      1.00000
    123     -10.9318      1.00000
    124     -10.9277      1.00000
    125     -10.8457      1.00000
    126     -10.8378      1.00000
    127     -10.8229      1.00000
    128     -10.7188      1.00000
    129     -10.6525      1.00000
    130     -10.6119      1.00000
    131     -10.6066      1.00000
    132     -10.6031      1.00000
    133     -10.3280      1.00000
    134     -10.3031      1.00000
    135     -10.2977      1.00000
    136     -10.1877      1.00000
    137     -10.1724      1.00000
    138     -10.0669      1.00000
    139     -10.0376      1.00000
    140     -10.0207      1.00000
    141     -10.0100      1.00000
    142      -9.9942      1.00000
    143      -9.9826      1.00000
    144      -9.9795      1.00000
    145      -9.9761      1.00000
    146      -9.8795      1.00000
    147      -9.8069      1.00000
    148      -9.7906      1.00000
    149      -9.7750      1.00000
    150      -9.7678      1.00000
    151      -9.7643      1.00000
    152      -9.7549      1.00000
    153      -9.7447      1.00000
    154      -9.7354      1.00000
    155      -9.7268      1.00000
    156      -9.7246      1.00000
    157      -9.7178      1.00000
    158      -9.7090      1.00000
    159      -9.7076      1.00000
    160      -9.7007      1.00000
    161      -9.6921      1.00000
    162      -9.6901      1.00000
    163      -9.6861      1.00000
    164      -9.6810      1.00000
    165      -9.6791      1.00000
    166      -9.6713      1.00000
    167      -9.6485      1.00000
    168      -9.6415      1.00000
    169      -9.6377      1.00000
    170      -9.5866      1.00000
    171      -9.5687      1.00000
    172      -9.5636      1.00000
    173      -9.5113      1.00000
    174      -9.5021      1.00000
    175      -9.4874      1.00000
    176      -9.4559      1.00000
    177      -9.3474      1.00000
    178      -9.3327      1.00000
    179      -9.3208      1.00000
    180      -9.2194      1.00000
    181      -9.1886      1.00000
    182      -9.1868      1.00000
    183      -9.1767      1.00000
    184      -9.1685      1.00000
    185      -9.1219      1.00000
    186      -9.1017      1.00000
    187      -9.0983      1.00000
    188      -9.0930      1.00000
    189      -9.0482      1.00000
    190      -9.0061      1.00000
    191      -9.0004      1.00000
    192      -8.9926      1.00000
    193      -8.9864      1.00000
    194      -8.9649      1.00000
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    448       2.9260      0.00000
    449       3.0711      0.00000
    450       3.1336      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.5618      1.00000
      2     -25.4759      1.00000
      3     -25.4595      1.00000
      4     -25.4472      1.00000
      5     -25.4422      1.00000
      6     -25.4397      1.00000
      7     -25.4002      1.00000
      8     -25.3481      1.00000
      9     -25.3115      1.00000
     10     -25.2940      1.00000
     11     -25.2837      1.00000
     12     -25.2774      1.00000
     13     -25.2763      1.00000
     14     -25.2735      1.00000
     15     -25.2640      1.00000
     16     -25.2539      1.00000
     17     -25.2516      1.00000
     18     -25.2486      1.00000
     19     -25.2443      1.00000
     20     -25.1810      1.00000
     21     -25.1658      1.00000
     22     -25.1540      1.00000
     23     -25.1502      1.00000
     24     -25.1457      1.00000
     25     -23.3351      1.00000
     26     -23.2404      1.00000
     27     -23.2233      1.00000
     28     -23.2101      1.00000
     29     -23.2062      1.00000
     30     -23.2036      1.00000
     31     -23.1738      1.00000
     32     -23.1220      1.00000
     33     -23.0804      1.00000
     34     -23.0614      1.00000
     35     -23.0521      1.00000
     36     -23.0507      1.00000
     37     -23.0478      1.00000
     38     -23.0431      1.00000
     39     -23.0417      1.00000
     40     -23.0367      1.00000
     41     -23.0242      1.00000
     42     -23.0215      1.00000
     43     -23.0180      1.00000
     44     -22.9811      1.00000
     45     -22.9652      1.00000
     46     -22.9532      1.00000
     47     -22.9497      1.00000
     48     -22.9464      1.00000
     49     -21.6459      1.00000
     50     -20.0151      1.00000
     51     -19.9625      1.00000
     52     -19.9537      1.00000
     53     -19.9478      1.00000
     54     -19.9450      1.00000
     55     -19.9409      1.00000
     56     -19.9368      1.00000
     57     -19.9330      1.00000
     58     -17.5153      1.00000
     59     -17.4992      1.00000
     60     -17.4648      1.00000
     61     -17.4607      1.00000
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     63     -17.4485      1.00000
     64     -17.4440      1.00000
     65     -17.4314      1.00000
     66     -17.4222      1.00000
     67     -17.4208      1.00000
     68     -17.4194      1.00000
     69     -17.4149      1.00000
     70     -17.4135      1.00000
     71     -17.4114      1.00000
     72     -17.4078      1.00000
     73     -17.3998      1.00000
     74     -14.4007      1.00000
     75     -14.3845      1.00000
     76     -14.3496      1.00000
     77     -14.3466      1.00000
     78     -14.3384      1.00000
     79     -14.2871      1.00000
     80     -14.2755      1.00000
     81     -14.2514      1.00000
     82     -14.2468      1.00000
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     84     -14.2361      1.00000
     85     -14.2298      1.00000
     86     -14.2284      1.00000
     87     -14.2211      1.00000
     88     -14.2173      1.00000
     89     -14.2079      1.00000
     90     -14.0071      1.00000
     91     -13.7391      1.00000
     92     -13.7060      1.00000
     93     -13.7003      1.00000
     94     -13.6575      1.00000
     95     -13.6237      1.00000
     96     -13.6186      1.00000
     97     -13.6106      1.00000
     98     -11.8765      1.00000
     99     -11.8562      1.00000
    100     -11.7308      1.00000
    101     -11.7160      1.00000
    102     -11.7153      1.00000
    103     -11.4988      1.00000
    104     -11.4837      1.00000
    105     -11.4637      1.00000
    106     -11.4399      1.00000
    107     -11.4341      1.00000
    108     -11.4295      1.00000
    109     -11.4122      1.00000
    110     -11.4007      1.00000
    111     -11.3956      1.00000
    112     -11.3798      1.00000
    113     -11.3729      1.00000
    114     -11.2319      1.00000
    115     -11.2030      1.00000
    116     -11.1986      1.00000
    117     -11.1203      1.00000
    118     -10.9997      1.00000
    119     -10.9517      1.00000
    120     -10.9432      1.00000
    121     -10.9386      1.00000
    122     -10.9352      1.00000
    123     -10.9317      1.00000
    124     -10.9284      1.00000
    125     -10.8668      1.00000
    126     -10.8402      1.00000
    127     -10.8213      1.00000
    128     -10.7278      1.00000
    129     -10.6617      1.00000
    130     -10.6192      1.00000
    131     -10.6111      1.00000
    132     -10.6038      1.00000
    133     -10.3475      1.00000
    134     -10.3050      1.00000
    135     -10.2988      1.00000
    136     -10.1922      1.00000
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    138     -10.0856      1.00000
    139     -10.0402      1.00000
    140     -10.0337      1.00000
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    150      -9.7688      1.00000
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    171      -9.5693      1.00000
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    174      -9.5024      1.00000
    175      -9.4875      1.00000
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    180      -9.2228      1.00000
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    182      -9.1885      1.00000
    183      -9.1770      1.00000
    184      -9.1686      1.00000
    185      -9.1236      1.00000
    186      -9.1114      1.00000
    187      -9.1019      1.00000
    188      -9.0931      1.00000
    189      -9.0897      1.00000
    190      -9.0094      1.00000
    191      -9.0017      1.00000
    192      -8.9998      1.00000
    193      -8.9925      1.00000
    194      -8.9856      1.00000
    195      -8.9650      1.00000
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    200      -8.6023      1.00000
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    202      -8.5555      1.00000
    203      -7.7033      1.00000
    204      -7.5934      1.00000
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    206      -7.5722      1.00000
    207      -7.5560      1.00000
    208      -7.5202      1.00000
    209      -7.5181      1.00000
    210      -7.4660      1.00000
    211      -7.4166      1.00000
    212      -7.4130      1.00000
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    214      -7.3760      1.00000
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    220      -7.3220      1.00000
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    328      -4.8824      1.00000
    329      -4.8714      1.00000
    330      -4.8436      1.00000
    331      -4.8367      1.00000
    332      -4.8204      1.00000
    333      -4.8040      1.00000
    334      -4.7982      1.00000
    335      -4.7881      1.00000
    336      -4.7848      1.00000
    337      -4.7820      1.00000
    338      -4.7770      1.00000
    339      -4.7735      1.00000
    340      -4.7728      1.00000
    341      -4.7631      1.00000
    342      -4.7588      1.00000
    343      -4.6225      1.00000
    344      -4.6096      1.00000
    345      -4.6041      1.00000
    346      -4.5944      1.00000
    347      -4.5907      1.00000
    348      -4.5856      1.00000
    349      -4.5795      1.00000
    350      -4.5774      1.00000
    351      -4.5742      1.00000
    352      -4.5729      1.00000
    353      -4.5715      1.00000
    354      -4.5585      1.00000
    355      -4.5474      1.00000
    356      -4.5445      1.00000
    357      -4.5388      1.00000
    358      -4.4806      1.00000
    359      -4.3400      1.00000
    360      -4.3249      1.00000
    361      -4.3119      1.00000
    362      -4.3065      1.00000
    363      -4.3034      1.00000
    364      -4.0728      1.00000
    365      -3.9922      1.00000
    366      -3.5535      1.00000
    367      -3.5347      1.00000
    368      -3.5170      1.00000
    369      -3.5036      1.00000
    370      -3.4857      1.00000
    371      -2.8165      0.00000
    372      -2.6026      0.00000
    373      -2.5899      0.00000
    374      -2.5538      0.00000
    375      -2.5268      0.00000
    376      -2.5112      0.00000
    377      -0.8041      0.00000
    378      -0.7818      0.00000
    379      -0.7544      0.00000
    380      -0.7497      0.00000
    381      -0.7355      0.00000
    382      -0.7278      0.00000
    383      -0.7229      0.00000
    384      -0.7226      0.00000
    385      -0.7212      0.00000
    386      -0.7198      0.00000
    387      -0.6913      0.00000
    388      -0.6842      0.00000
    389      -0.6746      0.00000
    390      -0.5538      0.00000
    391      -0.5449      0.00000
    392      -0.5330      0.00000
    393       0.1641      0.00000
    394       0.2620      0.00000
    395       0.3391      0.00000
    396       0.3623      0.00000
    397       0.3668      0.00000
    398       0.5192      0.00000
    399       0.5411      0.00000
    400       0.5468      0.00000
    401       1.0954      0.00000
    402       1.5310      0.00000
    403       1.5649      0.00000
    404       1.5710      0.00000
    405       1.6029      0.00000
    406       1.6247      0.00000
    407       1.6436      0.00000
    408       1.6799      0.00000
    409       1.7891      0.00000
    410       1.8138      0.00000
    411       1.8276      0.00000
    412       1.8662      0.00000
    413       1.8894      0.00000
    414       1.8972      0.00000
    415       2.0586      0.00000
    416       2.0827      0.00000
    417       2.0880      0.00000
    418       2.1742      0.00000
    419       2.1807      0.00000
    420       2.1886      0.00000
    421       2.2169      0.00000
    422       2.2292      0.00000
    423       2.2679      0.00000
    424       2.3096      0.00000
    425       2.4288      0.00000
    426       2.4482      0.00000
    427       2.4913      0.00000
    428       2.5037      0.00000
    429       2.5137      0.00000
    430       2.5211      0.00000
    431       2.5242      0.00000
    432       2.5328      0.00000
    433       2.5383      0.00000
    434       2.5404      0.00000
    435       2.6147      0.00000
    436       2.6247      0.00000
    437       2.6388      0.00000
    438       2.7167      0.00000
    439       2.7372      0.00000
    440       2.7399      0.00000
    441       2.7760      0.00000
    442       2.7804      0.00000
    443       2.8369      0.00000
    444       2.8434      0.00000
    445       2.8587      0.00000
    446       2.8724      0.00000
    447       2.8900      0.00000
    448       2.9193      0.00000
    449       3.0699      0.00000
    450       3.1290      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
-10.821  -0.036   0.252  -0.064  -0.061   1.274   0.027  -0.198
 -0.036 -10.776   0.074  -0.106  -0.022   0.027   1.243  -0.056
  0.252   0.074 -11.191   0.130   0.144  -0.198  -0.056   1.563
 -0.064  -0.106   0.130 -10.898  -0.036   0.049   0.086  -0.099
 -0.061  -0.022   0.144  -0.036 -10.750   0.046   0.016  -0.113
  1.274   0.027  -0.198   0.049   0.046   6.083  -0.020   0.146
  0.027   1.243  -0.056   0.086   0.016  -0.020   6.106   0.041
 -0.198  -0.056   1.563  -0.099  -0.113   0.146   0.041   5.870
  0.049   0.086  -0.099   1.342   0.027  -0.036  -0.065   0.072
  0.046   0.016  -0.113   0.027   1.220  -0.034  -0.012   0.083
  0.057   0.000   0.038  -0.000   0.033  -0.024  -0.000  -0.016
  0.105   0.000   0.070  -0.001   0.060  -0.042  -0.000  -0.028
 -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  -0.008  -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  -0.013   0.000
  0.013   0.000   0.004  -0.000  -0.009  -0.013   0.000  -0.004
 pseudopotential strength for first ion, spin component:           2
-10.345   0.019   0.007   0.032   0.020   0.890  -0.014  -0.009
  0.019 -10.420  -0.036  -0.071   0.010  -0.014   0.948   0.027
  0.007  -0.036 -10.341  -0.063   0.004  -0.009   0.027   0.892
  0.032  -0.071  -0.063 -10.502   0.019  -0.024   0.056   0.047
  0.020   0.010   0.004   0.019 -10.368  -0.014  -0.008  -0.005
  0.890  -0.014  -0.009  -0.024  -0.014   6.372   0.007   0.014
 -0.014   0.948   0.027   0.056  -0.008   0.007   6.340  -0.014
 -0.009   0.027   0.892   0.047  -0.005   0.014  -0.014   6.357
 -0.024   0.056   0.047   1.011  -0.014   0.012  -0.039  -0.024
 -0.014  -0.008  -0.005  -0.014   0.907   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  -0.019  -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  -0.008  -0.011  -0.000  -0.004
 -0.007  -0.000  -0.008   0.000  -0.014   0.007   0.000   0.007
  0.000   0.014  -0.000  -0.008  -0.000   0.000  -0.013   0.000
  0.014   0.000   0.004  -0.000  -0.009  -0.013   0.000  -0.004
 total augmentation occupancy for first ion, spin component:           1
  1.870  -0.030   0.131  -0.052  -0.056  -0.035   0.007  -0.015   0.012   0.022  -0.121  -0.028   0.022   0.000  -0.025  -0.006
 -0.030   1.950   0.059  -0.031  -0.017   0.007  -0.072  -0.014   0.001   0.004  -0.001   0.000   0.001  -0.018  -0.000   0.000
  0.131   0.059   1.664   0.103   0.075  -0.015  -0.014  -0.004  -0.025  -0.009  -0.081  -0.018   0.019   0.000  -0.011  -0.007
 -0.052  -0.031   0.103   1.914  -0.030   0.012   0.001  -0.025  -0.071   0.007  -0.001   0.000   0.001   0.010  -0.000   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   0.024  -0.000   0.006  -0.013
 -0.035   0.007  -0.015   0.012   0.022   0.039   0.005  -0.023   0.009   0.014   0.119  -0.017   0.003  -0.000  -0.014   0.000
  0.007  -0.072  -0.014   0.001   0.004   0.005   0.019  -0.011   0.009   0.003  -0.001   0.000  -0.001  -0.017   0.000   0.000
 -0.015  -0.014  -0.004  -0.025  -0.009  -0.023  -0.011   0.078  -0.020  -0.013   0.076  -0.011   0.006   0.000  -0.004  -0.000
  0.012   0.001  -0.025  -0.071   0.007   0.009   0.009  -0.020   0.029   0.005  -0.003   0.001  -0.001   0.010   0.001  -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   0.014  -0.000
 -0.121  -0.001  -0.081  -0.001  -0.069   0.119  -0.001   0.076  -0.003   0.068   1.648  -0.217  -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  -0.217   0.041   0.009  -0.000  -0.005  -0.001
  0.022   0.001   0.019   0.001   0.024   0.003  -0.001   0.006  -0.001   0.014  -0.119   0.009   0.143  -0.001   0.114  -0.014
  0.000  -0.018   0.000   0.010  -0.000  -0.000  -0.017   0.000   0.010   0.000   0.001  -0.000  -0.001   0.336  -0.002   0.000
 -0.025  -0.000  -0.011  -0.000   0.006  -0.014   0.000  -0.004   0.001   0.014   0.069  -0.005   0.114  -0.002   0.274  -0.013
 -0.006   0.000  -0.007   0.000  -0.013   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   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.036   0.000  -0.000
  0.013   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
  0.060   0.027  -0.127   0.048   0.038  -0.033  -0.010   0.044  -0.017  -0.014  -0.018   0.014  -0.001   0.000   0.000  -0.000
  0.027   0.006  -0.055   0.021   0.016  -0.010  -0.014   0.019  -0.008  -0.006   0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.127  -0.055   0.251  -0.095  -0.072   0.045   0.019  -0.101   0.034   0.025  -0.012   0.009  -0.002  -0.000   0.001  -0.000
  0.048   0.021  -0.095   0.030   0.027  -0.017  -0.008   0.034  -0.023  -0.010   0.000   0.000   0.000   0.000  -0.000   0.000
  0.038   0.016  -0.072   0.027   0.016  -0.014  -0.005   0.025  -0.010  -0.017  -0.010   0.008  -0.000   0.000   0.000  -0.000
 -0.033  -0.010   0.045  -0.017  -0.014   0.009   0.003  -0.015   0.005   0.005   0.001   0.000   0.000  -0.000   0.000   0.000
 -0.010  -0.014   0.019  -0.008  -0.005   0.003   0.002  -0.006   0.003   0.002  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.044   0.019  -0.101   0.034   0.025  -0.015  -0.006   0.031  -0.011  -0.008   0.001  -0.000   0.001   0.000  -0.000   0.000
 -0.017  -0.008   0.034  -0.023  -0.010   0.005   0.003  -0.011   0.005   0.003  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.014  -0.006   0.025  -0.010  -0.017   0.005   0.002  -0.008   0.003   0.003   0.001   0.000  -0.000  -0.000  -0.000   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  -0.002   0.000  -0.000   0.000  -0.000   0.001  -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
  0.000  -0.000   0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.003  -0.000  -0.004   0.001
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.001  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.001  -0.000   0.001  -0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.365   0.364   9.115   9.843
  2        0.366   0.366   9.114   9.846
  3        0.365   0.364   9.115   9.844
  4        0.367   0.368   9.115   9.849
  5        0.365   0.365   9.115   9.845
  6        0.366   0.365   9.115   9.845
  7        0.358   0.412   9.004   9.774
  8        0.384   0.389   9.089   9.862
  9        0.366   0.366   9.114   9.846
 10        0.365   0.364   9.115   9.843
 11        0.365   0.363   9.115   9.843
 12        0.366   0.366   9.114   9.846
 13        0.636   0.049   0.000   0.685
 14        0.636   0.049   0.000   0.685
 15        0.637   0.049   0.000   0.686
 16        0.636   0.049   0.000   0.685
 17        0.636   0.049   0.000   0.685
 18        0.636   0.049   0.000   0.685
 19        0.636   0.049   0.000   0.685
 20        0.635   0.049   0.000   0.684
 21        0.636   0.049   0.000   0.685
 22        0.636   0.049   0.000   0.685
 23        0.636   0.049   0.000   0.685
 24        0.636   0.049   0.000   0.685
 25        0.636   0.049   0.000   0.685
 26        0.636   0.049   0.000   0.685
 27        0.636   0.049   0.000   0.685
 28        0.636   0.049   0.000   0.685
 29        0.635   0.049   0.000   0.684
 30        0.636   0.049   0.000   0.685
 31        0.636   0.049   0.000   0.685
 32        0.636   0.049   0.000   0.685
 33        0.635   0.049   0.000   0.684
 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        0.624   0.117   0.000   0.740
 38        0.866   1.779   0.000   2.645
 39        0.863   1.701   0.000   2.564
 40        0.865   1.777   0.000   2.643
 41        0.863   1.701   0.000   2.563
 42        0.866   1.780   0.000   2.647
 43        0.863   1.702   0.000   2.565
 44        0.866   1.779   0.000   2.644
 45        0.863   1.701   0.000   2.563
 46        0.866   1.779   0.000   2.645
 47        0.863   1.701   0.000   2.564
 48        0.866   1.779   0.000   2.644
 49        0.863   1.701   0.000   2.564
 50        0.865   1.778   0.000   2.643
 51        0.864   1.703   0.000   2.567
 52        0.865   1.777   0.000   2.643
 53        0.864   1.704   0.000   2.569
 54        0.866   1.779   0.000   2.644
 55        0.863   1.701   0.000   2.563
 56        0.866   1.779   0.000   2.645
 57        0.863   1.701   0.000   2.564
 58        0.865   1.776   0.000   2.642
 59        0.863   1.701   0.000   2.563
 60        0.866   1.779   0.000   2.645
 61        0.863   1.701   0.000   2.564
 62        0.866   1.779   0.000   2.644
 63        0.863   1.701   0.000   2.564
 64        0.866   1.779   0.000   2.644
 65        0.863   1.701   0.000   2.564
 66        0.866   1.779   0.000   2.645
 67        0.863   1.701   0.000   2.564
 68        0.866   1.779   0.000   2.645
 69        0.863   1.701   0.000   2.564
 70        0.866   1.779   0.000   2.644
 71        0.863   1.701   0.000   2.564
 72        0.865   1.779   0.000   2.644
 73        0.863   1.700   0.000   2.563
 74        0.866   1.779   0.000   2.645
 75        0.863   1.701   0.000   2.564
 76        0.865   1.777   0.000   2.643
 77        0.863   1.700   0.000   2.563
 78        0.865   1.777   0.000   2.642
 79        0.864   1.704   0.000   2.569
 80        0.866   1.778   0.000   2.644
 81        0.865   1.706   0.000   2.570
 82        0.866   1.779   0.000   2.644
 83        0.863   1.701   0.000   2.564
 84        0.866   1.779   0.000   2.645
 85        0.863   1.701   0.000   2.564
 86        0.876   1.760   0.000   2.637
 87        0.876   1.760   0.000   2.636
 88        0.877   1.762   0.000   2.640
 89        0.876   1.760   0.000   2.637
 90        0.876   1.760   0.000   2.637
 91        0.876   1.760   0.000   2.636
 92        0.876   1.759   0.000   2.634
 93        0.877   1.760   0.000   2.637
 94        0.876   1.760   0.000   2.636
 95        0.876   1.760   0.000   2.637
 96        0.876   1.760   0.000   2.636
 97        0.876   1.761   0.000   2.637
 98        0.876   1.760   0.000   2.636
 99        0.876   1.760   0.000   2.636
100        0.876   1.761   0.000   2.637
101        0.876   1.760   0.000   2.636
102        0.877   1.760   0.000   2.637
103        0.876   1.760   0.000   2.636
104        0.876   1.760   0.000   2.637
105        0.876   1.760   0.000   2.635
106        0.877   1.760   0.000   2.637
107        0.876   1.761   0.000   2.637
108        0.876   1.760   0.000   2.636
109        0.876   1.760   0.000   2.637
110        1.576   3.543   0.000   5.119
111        1.576   3.543   0.000   5.119
112        1.576   3.542   0.000   5.118
113        1.576   3.543   0.000   5.119
114        1.576   3.543   0.000   5.119
115        1.576   3.543   0.000   5.119
116        1.579   3.536   0.000   5.115
117        1.577   3.536   0.000   5.114
118        1.576   3.543   0.000   5.119
119        1.576   3.543   0.000   5.119
120        1.576   3.542   0.000   5.118
121        1.576   3.542   0.000   5.119
122        1.576   3.543   0.000   5.119
123        1.576   3.543   0.000   5.119
124        1.576   3.542   0.000   5.119
125        1.576   3.543   0.000   5.119
126        1.576   3.542   0.000   5.118
127        1.576   3.543   0.000   5.119
128        1.576   3.543   0.000   5.119
129        1.576   3.543   0.000   5.119
130        1.577   3.536   0.000   5.114
131        1.580   3.539   0.000   5.119
132        1.576   3.543   0.000   5.119
133        1.576   3.543   0.000   5.119
134        1.576   3.543   0.000   5.119
135        1.576   3.542   0.000   5.118
136        1.576   3.543   0.000   5.119
137        1.576   3.543   0.000   5.119
138        1.576   3.543   0.000   5.119
139        1.576   3.543   0.000   5.119
140        1.578   3.536   0.000   5.114
141        1.581   3.535   0.000   5.116
142        1.576   3.542   0.000   5.118
143        1.576   3.543   0.000   5.119
144        1.576   3.542   0.000   5.119
145        1.576   3.542   0.000   5.118
146        1.576   3.543   0.000   5.119
147        1.576   3.542   0.000   5.118
148        1.576   3.542   0.000   5.118
149        1.576   3.544   0.000   5.120
150        1.576   3.543   0.000   5.119
151        1.576   3.543   0.000   5.118
152        1.576   3.543   0.000   5.119
153        1.576   3.542   0.000   5.118
154        1.581   3.534   0.000   5.115
155        1.577   3.540   0.000   5.117
156        1.576   3.543   0.000   5.119
157        1.576   3.542   0.000   5.119
158        1.576   3.419   0.000   4.995
------------------------------------------------
tot      160.054 304.915 109.240 574.208
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.006  -0.003   0.521   0.513
  2        0.006   0.003  -0.522  -0.513
  3        0.006   0.003  -0.522  -0.513
  4       -0.006  -0.003   0.520   0.512
  5        0.006   0.003  -0.522  -0.513
  6       -0.006  -0.003   0.522   0.513
  7        0.005  -0.030  -0.733  -0.759
  8       -0.004  -0.006   0.396   0.385
  9        0.006   0.003  -0.522  -0.514
 10       -0.006  -0.003   0.522   0.513
 11        0.006   0.003  -0.521  -0.513
 12       -0.005  -0.003   0.517   0.509
 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        0.008  -0.006   0.000   0.002
 38        0.000   0.000   0.000   0.000
 39        0.000   0.000   0.000   0.000
 40       -0.000  -0.001   0.000  -0.001
 41       -0.000  -0.000   0.000  -0.000
 42       -0.000  -0.000   0.000  -0.000
 43        0.000   0.000   0.000   0.000
 44        0.000   0.001   0.000   0.001
 45        0.000   0.000   0.000   0.000
 46       -0.000  -0.000   0.000  -0.000
 47        0.000   0.000   0.000   0.000
 48       -0.000  -0.000   0.000  -0.000
 49        0.000   0.000   0.000   0.000
 50       -0.001  -0.004   0.000  -0.005
 51       -0.000  -0.001   0.000  -0.001
 52       -0.001  -0.004   0.000  -0.005
 53       -0.000  -0.001   0.000  -0.001
 54        0.000   0.001   0.000   0.001
 55        0.000   0.000   0.000   0.000
 56       -0.000  -0.001   0.000  -0.001
 57       -0.000  -0.000   0.000  -0.000
 58        0.000  -0.001   0.000  -0.001
 59        0.000   0.000   0.000   0.000
 60       -0.000  -0.000   0.000  -0.000
 61       -0.000  -0.000   0.000  -0.000
 62        0.000   0.000   0.000   0.000
 63        0.000   0.000   0.000   0.000
 64        0.000   0.001   0.000   0.001
 65        0.000   0.000   0.000   0.000
 66       -0.000  -0.001   0.000  -0.001
 67       -0.000  -0.000   0.000  -0.000
 68        0.000  -0.000   0.000  -0.000
 69       -0.000  -0.000   0.000  -0.000
 70       -0.000  -0.000   0.000  -0.000
 71        0.000   0.000   0.000   0.000
 72       -0.000  -0.000   0.000  -0.000
 73       -0.000  -0.000   0.000  -0.000
 74        0.000   0.001   0.000   0.001
 75        0.000   0.000   0.000   0.000
 76       -0.000  -0.001   0.000  -0.001
 77       -0.000  -0.000   0.000  -0.000
 78       -0.001  -0.004   0.000  -0.004
 79       -0.000  -0.001   0.000  -0.001
 80       -0.001  -0.003   0.000  -0.004
 81       -0.000  -0.001   0.000  -0.001
 82       -0.000  -0.000   0.000  -0.000
 83       -0.000  -0.000   0.000  -0.000
 84       -0.000   0.000   0.000   0.000
 85       -0.000  -0.000   0.000  -0.000
 86       -0.000   0.000   0.000  -0.000
 87       -0.000  -0.002   0.000  -0.002
 88        0.000   0.000   0.000   0.000
 89        0.000   0.001   0.000   0.002
 90       -0.000  -0.001   0.000  -0.002
 91        0.000  -0.000   0.000  -0.000
 92        0.000  -0.000   0.000  -0.000
 93        0.000   0.002   0.000   0.002
 94       -0.000   0.000   0.000   0.000
 95       -0.000  -0.000   0.000  -0.000
 96        0.000   0.000   0.000   0.000
 97       -0.000   0.000   0.000  -0.000
 98       -0.000  -0.000   0.000  -0.000
 99       -0.000   0.000   0.000   0.000
100       -0.000   0.000   0.000   0.000
101        0.000   0.000   0.000   0.000
102        0.000   0.000   0.000   0.000
103       -0.000   0.000   0.000   0.000
104        0.000   0.001   0.000   0.002
105       -0.000  -0.002   0.000  -0.002
106        0.000   0.002   0.000   0.002
107        0.000  -0.000   0.000  -0.000
108       -0.000  -0.001   0.000  -0.002
109       -0.000  -0.000   0.000  -0.000
110        0.004   0.078   0.000   0.082
111       -0.004  -0.078   0.000  -0.082
112       -0.004  -0.078   0.000  -0.082
113        0.004   0.078   0.000   0.083
114       -0.004  -0.078   0.000  -0.083
115        0.004   0.078   0.000   0.082
116       -0.005  -0.092   0.000  -0.097
117        0.004   0.070   0.000   0.073
118       -0.004  -0.078   0.000  -0.083
119        0.004   0.078   0.000   0.082
120       -0.004  -0.078   0.000  -0.082
121        0.004   0.078   0.000   0.082
122        0.004   0.078   0.000   0.082
123       -0.004  -0.078   0.000  -0.083
124        0.004   0.079   0.000   0.083
125       -0.004  -0.078   0.000  -0.082
126       -0.004  -0.079   0.000  -0.084
127        0.004   0.078   0.000   0.082
128        0.004   0.078   0.000   0.082
129       -0.004  -0.078   0.000  -0.082
130        0.004   0.070   0.000   0.074
131       -0.004  -0.077   0.000  -0.080
132       -0.004  -0.078   0.000  -0.082
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   0.079   0.000   0.083
139       -0.004  -0.078   0.000  -0.082
140        0.004   0.072   0.000   0.076
141       -0.004  -0.083   0.000  -0.087
142        0.004   0.079   0.000   0.083
143       -0.004  -0.079   0.000  -0.083
144        0.004   0.078   0.000   0.082
145       -0.004  -0.078   0.000  -0.082
146       -0.004  -0.078   0.000  -0.083
147        0.004   0.078   0.000   0.082
148       -0.004  -0.078   0.000  -0.082
149        0.004   0.077   0.000   0.081
150        0.004   0.075   0.000   0.080
151       -0.004  -0.078   0.000  -0.082
152       -0.004  -0.078   0.000  -0.083
153        0.004   0.079   0.000   0.083
154       -0.005  -0.085   0.000  -0.090
155        0.004   0.068   0.000   0.072
156        0.004   0.078   0.000   0.082
157       -0.004  -0.078   0.000  -0.083
158       -0.006  -0.401   0.000  -0.406
------------------------------------------------
tot       -0.005  -0.524  -0.344  -0.873
 
    FORLOC:  cpu time    0.2433: real time    0.2434
    FORNL :  cpu time    8.1377: real time    8.1705
    STRESS:  cpu time    9.6548: real time    9.6622
    FORCOR:  cpu time    0.9739: real time    0.9750
    OFIELD:  cpu time    0.0024: real time    0.0027

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

         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)   -9.51562

 E6    (eV) :    -6.5409
 E8    (eV) :    -2.9747
 % E8        : 31.26
    FORVDW:  cpu time    1.3222: real time    1.6604

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   553.06197   553.06197   553.06197
  Ewald   10834.23677 10184.40875 10799.72870  -435.82241  -102.05858   -21.00716
  Hartree 25451.12302 24944.01667 25434.65932  -403.21718  -139.57508    68.61553
  E(xc)   -3391.80810 -3392.35009 -3392.06155    -0.07382     0.09856    -0.29603
  Local  -45353.30292-44226.47025-45317.02725   840.12727   248.50395   -52.75883
  n-local -1726.78545 -1727.21504 -1724.02334    -0.49696     1.43372    -1.26023
  augment  1443.28133  1446.86068  1442.42629     0.84603    -1.83815     2.91650
  Kinetic 12195.90311 12222.53207 12207.80448    -1.17250    -6.63761     3.80067
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.58834    -5.56574    -5.61702     0.01866    -0.01409     0.03199
  -------------------------------------------------------------------------------------
  Total       0.12139    -0.72097    -1.04839     0.20909    -0.08728     0.04244
  in kB       0.04192    -0.24898    -0.36205     0.07221    -0.03014     0.01466
  external pressure =       -0.19 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     4639.48
      direct lattice vectors                 reciprocal lattice vectors
    18.703700000  0.000000000  0.000000000     0.053465357 -0.030732521 -0.021723451
     9.322456548 16.218274532  0.000000000     0.000000000  0.061658840 -0.021771045
     9.318499114  5.400340544 15.294568144     0.000000000  0.000000000  0.065382690

  length of vectors
    18.703700000 18.706700000 18.706200000     0.065383030  0.065389533  0.065382690


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.419E+03 -.723E+03 0.507E+01   -.417E+03 0.720E+03 -.503E+01   -.171E+01 0.297E+01 -.325E-01
   -.411E+03 0.706E+03 0.968E+01   0.410E+03 -.704E+03 -.965E+01   0.174E+01 -.297E+01 -.318E-01
   -.425E+03 -.240E+03 -.681E+03   0.423E+03 0.239E+03 0.678E+03   0.173E+01 0.999E+00 0.280E+01
   0.400E+03 0.239E+03 0.670E+03   -.398E+03 -.238E+03 -.667E+03   -.180E+01 -.981E+00 -.275E+01
   -.417E+03 -.715E+03 0.159E+01   0.415E+03 0.712E+03 -.159E+01   0.174E+01 0.297E+01 0.313E-02
   0.412E+03 0.716E+03 0.474E+01   -.411E+03 -.713E+03 -.472E+01   -.173E+01 -.297E+01 -.217E-01
   -.277E+03 0.175E+03 0.494E+03   0.279E+03 -.177E+03 -.498E+03   -.300E+01 0.150E+01 0.418E+01
   0.404E+03 -.233E+03 -.662E+03   -.403E+03 0.232E+03 0.660E+03   -.119E+01 0.889E+00 0.243E+01
   -.682E+01 -.465E+03 0.671E+03   0.679E+01 0.463E+03 -.669E+03   0.280E-01 0.198E+01 -.281E+01
   -.387E+01 0.485E+03 -.681E+03   0.384E+01 -.483E+03 0.678E+03   0.244E-01 -.199E+01 0.280E+01
   0.836E+03 0.162E+01 0.713E+01   -.832E+03 -.159E+01 -.706E+01   -.343E+01 -.322E-01 -.723E-01
   -.818E+03 -.645E+00 0.104E+02   0.814E+03 0.643E+00 -.103E+02   0.344E+01 0.217E-02 -.961E-01
   -.282E+00 0.846E+02 -.188E+02   0.289E+00 -.906E+02 0.187E+02   -.711E-02 0.603E+01 0.125E+00
   0.654E+02 -.484E+02 -.346E+02   -.688E+02 0.525E+02 0.375E+02   0.338E+01 -.408E+01 -.286E+01
   -.409E+01 0.772E+01 0.827E+02   0.420E+01 -.983E+01 -.883E+02   -.105E+00 0.211E+01 0.565E+01
   -.647E+02 -.480E+02 -.343E+02   0.681E+02 0.521E+02 0.372E+02   -.334E+01 -.409E+01 -.290E+01
   0.833E+01 0.803E+02 -.338E+02   -.102E+02 -.852E+02 0.366E+02   0.183E+01 0.497E+01 -.288E+01
   -.736E+02 -.424E+02 -.185E+02   0.788E+02 0.454E+02 0.183E+02   -.522E+01 -.302E+01 0.141E+00
   0.746E+02 -.324E+02 -.348E+02   -.799E+02 0.332E+02 0.376E+02   0.525E+01 -.843E+00 -.283E+01
   -.892E+01 -.423E+00 0.830E+02   0.108E+02 0.146E+01 -.886E+02   -.183E+01 -.104E+01 0.567E+01
   -.932E+01 0.802E+02 -.342E+02   0.112E+02 -.851E+02 0.371E+02   -.183E+01 0.494E+01 -.293E+01
   0.758E+01 -.434E+01 0.860E+02   -.942E+01 0.540E+01 -.916E+02   0.184E+01 -.106E+01 0.564E+01
   -.741E+02 -.322E+02 -.343E+02   0.793E+02 0.331E+02 0.373E+02   -.517E+01 -.898E+00 -.297E+01
   0.739E+02 -.425E+02 -.192E+02   -.791E+02 0.455E+02 0.191E+02   0.522E+01 -.301E+01 0.125E+00
   -.730E+02 0.420E+02 0.201E+02   0.782E+02 -.451E+02 -.200E+02   -.522E+01 0.301E+01 -.134E+00
   0.919E+01 -.803E+02 0.339E+02   -.111E+02 0.853E+02 -.367E+02   0.187E+01 -.498E+01 0.284E+01
   -.888E+01 0.514E+01 -.868E+02   0.107E+02 -.620E+01 0.925E+02   -.183E+01 0.106E+01 -.564E+01
   0.743E+02 0.319E+02 0.343E+02   -.795E+02 -.328E+02 -.371E+02   0.523E+01 0.846E+00 0.287E+01
   -.685E+02 0.333E+02 0.346E+02   0.738E+02 -.342E+02 -.375E+02   -.524E+01 0.891E+00 0.289E+01
   0.740E+02 0.425E+02 0.191E+02   -.792E+02 -.455E+02 -.190E+02   0.521E+01 0.302E+01 -.142E+00
   -.883E+01 -.794E+02 0.338E+02   0.107E+02 0.844E+02 -.367E+02   -.184E+01 -.497E+01 0.288E+01
   0.965E+01 0.523E+01 -.877E+02   -.115E+02 -.632E+01 0.933E+02   0.184E+01 0.109E+01 -.562E+01
   -.626E+02 0.426E+02 0.349E+02   0.659E+02 -.466E+02 -.378E+02   -.338E+01 0.408E+01 0.291E+01
   0.330E+00 -.104E+02 -.877E+02   -.318E+00 0.125E+02 0.933E+02   -.112E-01 -.212E+01 -.563E+01
   0.638E+02 0.477E+02 0.342E+02   -.671E+02 -.518E+02 -.371E+02   0.335E+01 0.409E+01 0.290E+01
   0.277E+00 -.852E+02 0.195E+02   -.280E+00 0.912E+02 -.194E+02   0.283E-02 -.603E+01 -.124E+00
   -.127E+03 0.577E+01 0.593E+02   0.135E+03 -.450E+01 -.584E+02   -.800E+01 -.125E+01 -.868E+00
   -.149E+02 -.970E+01 -.955E+02   0.156E+02 0.101E+02 0.957E+02   -.628E+00 -.356E+00 -.190E+00
   -.169E+03 -.100E+03 -.974E+02   0.174E+03 0.103E+03 0.979E+02   -.459E+01 -.266E+01 -.455E+00
   0.735E+02 0.416E+02 0.440E+02   -.735E+02 -.415E+02 -.447E+02   -.685E-01 -.165E-01 0.712E+00
   0.231E+02 0.108E+02 0.216E+03   -.219E+02 -.101E+02 -.222E+03   -.118E+01 -.680E+00 0.511E+01
   0.863E+01 -.970E+02 0.148E+02   -.918E+01 0.973E+02 -.145E+02   0.564E+00 -.300E+00 -.296E+00
   0.163E+03 -.127E+03 -.669E+02   -.167E+03 0.129E+03 0.693E+02   0.455E+01 -.132E+01 -.234E+01
   -.755E+02 0.597E+02 0.210E+02   0.754E+02 -.604E+02 -.207E+02   0.659E-01 0.712E+00 -.293E+00
   -.259E+02 0.210E+03 -.631E+02   0.248E+02 -.214E+03 0.655E+02   0.116E+01 0.465E+01 -.237E+01
   -.744E+02 0.421E+02 0.467E+02   0.744E+02 -.420E+02 -.474E+02   0.567E-01 -.324E-01 0.739E+00
   -.240E+02 0.127E+02 0.217E+03   0.228E+02 -.120E+02 -.222E+03   0.115E+01 -.675E+00 0.515E+01
   0.140E+02 -.927E+01 -.942E+02   -.146E+02 0.962E+01 0.944E+02   0.625E+00 -.365E+00 -.184E+00
   0.169E+03 -.987E+02 -.957E+02   -.173E+03 0.101E+03 0.962E+02   0.459E+01 -.266E+01 -.454E+00
   -.153E+02 -.999E+02 0.919E+01   0.161E+02 0.100E+03 -.877E+01   -.787E+00 -.357E+00 -.436E+00
   -.166E+03 -.134E+03 -.807E+02   0.171E+03 0.136E+03 0.831E+02   -.465E+01 -.134E+01 -.239E+01
   0.774E+02 0.624E+02 0.931E+01   -.773E+02 -.633E+02 -.894E+01   -.119E+00 0.862E+00 -.380E+00
   0.328E+02 0.210E+03 -.835E+02   -.316E+02 -.215E+03 0.859E+02   -.122E+01 0.463E+01 -.230E+01
   0.868E+02 0.396E+02 0.165E+02   -.874E+02 -.393E+02 -.162E+02   0.554E+00 -.389E+00 -.271E+00
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 -----------------------------------------------------------------------------------------------
   -.151E+02 -.135E+02 -.265E+02   0.853E-12 -.881E-12 -.341E-12   0.151E+02 0.135E+02 0.265E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     22.70927     14.58082     15.29273        -0.001351      0.001961      0.000378
     14.62252      7.05262      0.00035         0.000060     -0.000757      0.000100
      5.27782      3.05719      8.65656         0.002849     -0.000416      0.001160
     32.07276     18.56378      6.65115         0.000250     -0.001348     -0.000807
     23.97779      9.17504      0.00613         0.000457      0.001398      0.000370
     22.74628      7.04747      0.00252        -0.001206     -0.000755      0.000108
     24.04881     18.49371      6.45986        -0.000491      0.000205     -0.000726
     22.76760     19.22632      8.53582        -0.001561      0.001653      0.004923
      9.32100     11.51319      6.65249         0.000038      0.000331     -0.000175
      9.32165     10.09274      8.65907         0.000136     -0.001128      0.002471
     17.42299      5.39729     15.28122        -0.003864     -0.000819      0.000339
     19.88171      5.40398     15.28757        -0.000147      0.000097     -0.000662
     18.68687      8.32964      0.43757        -0.000009      0.003425      0.000929
     23.11724     15.88024     11.21665         0.000811     -0.003222     -0.001844
     18.72116      3.18895      7.69453         0.000527      0.000835      0.004334
     14.20540     15.87689     11.23578        -0.002176     -0.002778     -0.002228
     12.06998     12.13450     11.22807         0.001000      0.003662     -0.001676
     20.83749     12.06361      0.42816        -0.004353     -0.001399     -0.000363
     16.50691      4.40531     11.18718         0.004319     -0.000173     -0.001891
     25.27579     14.60895      7.70896        -0.001071     -0.001225      0.004092
     25.27032     12.14756     11.24709        -0.001742      0.003540     -0.001862
     12.06564     14.62384      7.71133         0.002066     -0.001174      0.003347
     20.81602      4.42769     11.24720        -0.002812     -0.000389     -0.002148
     16.52827     12.05841      0.43601         0.003200     -0.002520     -0.001174
     20.80948      9.56223     14.86183        -0.004051      0.001576     -0.001693
     12.05992      9.48228      4.07777         0.001448     -0.003325      0.003105
     25.27204      6.99527      7.59168        -0.000663      0.000604     -0.004957
     16.48872     17.20053      4.06578         0.003903     -0.000147      0.001422
     20.79932     17.18008      4.05489        -0.002484      0.000348     -0.001960
     16.50004      9.55925     14.86823         0.002793      0.002165     -0.001646
     25.27340      9.48433      4.07461        -0.001427     -0.002305      0.001896
     12.07082      6.97152      7.57999         0.001091      0.000171     -0.002905
     14.22455      5.75527      4.04990        -0.002818      0.002996      0.001463
     18.65809     18.42717      7.58093         0.000403     -0.002862     -0.005638
     23.13324      5.74464      4.06598         0.002752      0.003117      0.002474
     18.65218     13.29214     14.86108        -0.000165     -0.003864      0.000594
     16.68848      1.88703      5.05368         0.010261      0.012939      0.021444
     17.47381     10.11671      0.45898         0.002050      0.002073     -0.000198
     16.18106      9.36901      0.37483        -0.003978     -0.001183     -0.001758
     24.13199     13.97911     11.36934         0.002559     -0.002905     -0.002313
     23.76302     13.77344     12.80526        -0.001211     -0.003868      0.001038
     19.90293      3.80186      9.39222         0.002568      0.000944      0.001864
     21.20129      3.47379      8.72640         0.003466     -0.000920     -0.001664
     13.19724     15.36950      9.39368         0.000617      0.001626      0.002056
     13.55596     16.65521      8.71836         0.005183      0.004073     -0.003250
     13.19882     13.97051     11.37070        -0.001081      0.001139      0.002277
     13.55672     13.76235     12.80830         0.002277     -0.001892      0.005184
     19.89592     10.11952      0.45433        -0.002716      0.000783      0.001502
     21.18940      9.37246      0.36855         0.003676     -0.003202     -0.000914
     17.48207      3.79004      9.35689         0.001290     -0.002395     -0.003463
     16.21030      3.44711      8.64568        -0.001157      0.001737      0.005345
     24.13785     15.36142      9.38235        -0.001511      0.003919     -0.001736
     23.78455     16.63498      8.67801        -0.002977      0.000206      0.004835
     25.34886     13.26446      9.39960         0.000791     -0.002513      0.001209
     26.28109     12.30492      8.72829         0.001815     -0.004508      0.001118
     11.99744     13.26563      9.38940         0.000954     -0.001064      0.002193
     11.07176     12.30592      8.71130        -0.002857     -0.002178     -0.000305
     18.65945      4.48872     11.35418         0.002718      0.001317      0.004255
     18.64501      4.90554     12.79268         0.000547     -0.000474     -0.000828
     18.68230     12.21545      0.45159         0.000622      0.001448     -0.002558
     18.67771     13.70848      0.35992        -0.003875      0.005550      0.000713
     19.86419     11.50449     14.83885        -0.001737      0.001200     -0.000078
     21.15671     12.25348     14.92036         0.003035      0.001770      0.000545
     13.20378      7.65634      3.92353        -0.000359      0.001204      0.000460
     13.56568      7.87247      2.48738        -0.000280      0.002783     -0.002629
     24.14137      6.25067      5.90856         0.000645     -0.000245     -0.002336
     23.78488      4.96416      6.58305         0.000330     -0.002968      0.003371
     17.44116     17.81844      5.90332         0.001443     -0.003924     -0.006026
     16.15151     18.15079      6.58311        -0.005064      0.000496      0.001979
     18.64254     17.11894      3.91934        -0.004526     -0.000369     -0.004682
     18.64051     16.70722      2.48049        -0.001977     -0.001711     -0.002591
     18.65459      9.40613     14.84200        -0.003445     -0.000329     -0.002180
     18.65513      7.91217     14.92280        -0.003224     -0.003656     -0.000880
     25.34388      8.35274      5.91329        -0.001841     -0.002957     -0.000104
     26.27281      9.30903      6.59138         0.003623      0.001294      0.001383
     11.99448      8.33881      5.90920         0.002151     -0.000331     -0.003682
     11.06422      9.29266      6.59120        -0.000209      0.003158      0.000809
     13.21034      6.24548      5.89169        -0.001759      0.000964      0.003881
     13.58736      4.95027      6.54237        -0.003412      0.000562      0.001112
     19.86048     17.80689      5.89497        -0.000607      0.000192      0.000833
     21.16548     18.12811      6.55259        -0.000433      0.000206      0.002066
     24.14124      7.65030      3.93186        -0.000061     -0.000423      0.003817
     23.78272      7.85940      2.49456        -0.001706      0.000142     -0.005214
     17.44218     11.50299     14.84519        -0.001332     -0.001707      0.000816
     16.14905     12.25003     14.93331        -0.003791      0.002866     -0.001397
     18.68561      9.41753      0.45906         0.000928     -0.005888      0.001485
     23.72830     15.14141     10.70179        -0.004169      0.002899      0.002524
     18.70353      3.56824      8.71371        -0.002771     -0.001787     -0.007353
     13.60066     15.13833     10.71335         0.006549      0.003709      0.002017
     12.39927     13.03237     10.70900        -0.000145     -0.007069      0.000433
     19.89582     11.51880      0.45306         0.007562      0.001247      0.000649
     17.45653      4.25254     10.67801        -0.006950      0.000761      0.000313
     24.94514     14.42348      8.72907         0.000587     -0.001491     -0.006509
     24.94064     13.03998     10.71884        -0.000276     -0.005179      0.004613
     12.39696     14.43311      8.73007         0.001093      0.000916     -0.006189
     19.88282      4.26498     10.71170         0.004312      0.002945      0.002821
     17.47103     11.51556      0.45771        -0.009164      0.004030      0.002011
     19.86676     10.10529     14.83913         0.003316     -0.003428     -0.002924
     12.39597      8.58341      4.59086        -0.001816      0.005518     -0.000916
     24.94180      7.18633      6.57263         0.002183     -0.000297      0.009744
     17.43362     17.35412      4.58316        -0.005990     -0.002435     -0.004463
     19.85744     17.34191      4.57538         0.001221     -0.002549     -0.004102
     17.44174     10.10387     14.84346        -0.004428     -0.004128     -0.001738
     24.94249      8.58705      4.59367         0.000604      0.005492     -0.002272
     12.40217      7.16978      6.56254        -0.001249     -0.001638      0.003669
     13.61412      6.48814      4.57404         0.003168     -0.003537     -0.005708
     18.65471     18.04440      6.56229         0.001582      0.000699      0.004851
     23.73828      6.48261      4.58891        -0.005356     -0.004449     -0.003380
     18.65272     12.20425     14.83968         0.001851      0.005723     -0.002664
     15.11225     10.06904      0.32940         0.000279     -0.000619     -0.000501
     24.20118     12.71029     13.36359        -0.000438      0.000535     -0.000775
     22.26578      3.65691      9.40852        -0.002305     -0.000466     -0.001291
     13.10731     16.82810      7.53374        -0.001691      0.000405      0.000845
     14.25187     14.67760     13.36776        -0.001133      0.000128     -0.001098
     21.11517      8.09718      0.31825        -0.000760      0.000891      0.000294
     16.31934      2.98140      7.46496        -0.000176     -0.001321     -0.000017
     23.07831     17.48148      9.33403         0.001019      0.000047     -0.000983
     26.65023     12.60026      7.54075        -0.000683      0.000152      0.001265
     10.70535     11.28391      9.38629         0.000274      0.000647      0.000247
     17.50122      5.04261     13.34598         0.003881     -0.000014     -0.003697
     19.81669     14.28610      0.30586        -0.001120     -0.002210     -0.001443
     21.08200     13.52909     14.96342        -0.001401     -0.000403      0.000313
     14.26897      6.96217      1.93038        -0.000390      0.000696      0.001026
     23.09447      4.12945      5.90413         0.001565      0.001313      0.000640
     16.22875     18.62703      7.76692        -0.000479      0.000303     -0.000773
     17.50003     16.56679      1.92026         0.001615      0.000721      0.001081
     19.79664      7.33930     14.97561        -0.000202     -0.000156     -0.000149
     26.64029      9.01157      7.77920        -0.000068     -0.000415     -0.001194
     10.69624     10.31553      5.91850         0.000784     -0.001655      0.000430
     13.14106      4.74945      7.72844         0.000068     -0.001644     -0.001775
     22.21567     17.93466      5.86507        -0.000853      0.000791     -0.002087
     24.22963      8.91989      1.93815        -0.000194     -0.000009      0.000478
     15.08072     11.54978     14.98226         0.000270     -0.000407      0.000223
     22.22513     11.55402     14.97266        -0.000002     -0.000371      0.001534
     13.11603      8.93154      1.93029         0.001775     -0.003666      0.002216
     15.08148     17.95968      5.91034         0.001449     -0.001411     -0.001703
     24.22726      4.79410      7.77048         0.000876     -0.000738     -0.001732
     23.08639      6.94478      1.93527         0.000377      0.000153      0.000491
     16.22328     13.52522     14.98356        -0.000090      0.000616      0.000804
     21.10832     18.60346      7.74263        -0.000826     -0.001326     -0.002180
     14.29022      4.14753      5.85249        -0.001190      0.002968      0.001800
     10.69182      8.99010      7.77606        -0.000469      0.001348     -0.000731
     26.64732     10.32571      5.91332         0.000519     -0.000271      0.000892
     19.78204     16.56170      1.92463        -0.000300      0.000153     -0.001451
     17.51469      7.33543     14.96289         0.001733      0.002394     -0.001689
     16.25611      8.09419      0.32164        -0.001055     -0.000722     -0.000231
     23.06698     14.69049     13.36072         0.000157     -0.001610      0.000842
     14.25529     17.48600      9.39301         0.000137     -0.002343     -0.000190
     21.13018      3.00539      7.53879         0.000720     -0.000055     -0.000399
     19.78303      5.05923     13.35410         0.000450      0.001218     -0.000942
     17.53461     14.27925      0.31086         0.001006     -0.002760     -0.001997
     10.69910     12.60584      7.52598        -0.001255      0.000280      0.000866
     26.65423     11.28882      9.40829        -0.001587      0.003723     -0.002902
     24.24078     16.78059      7.50087        -0.003063     -0.001310      0.002862
     15.12363      3.62159      9.29967        -0.002909     -0.000341      0.002420
     13.11042     12.70144     13.36464        -0.000868      0.000816     -0.000449
     22.25773     10.07256      0.32067        -0.000005      0.000875      0.000550
     25.05318     17.95001      4.93736         0.022708      0.008656     -0.001116
 -----------------------------------------------------------------------------------
    total drift:                               -0.001152      0.002062      0.002956


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1123.90378416 eV

  energy  without entropy=    -1123.90378416  energy(sigma->0) =    -1123.90378416
 


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


    POTLOK:  cpu time    0.9250: real time    0.9267


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


 stress matrix after NEB project (eV)
      0.12139      0.20909      0.04244
      0.20909     -0.72097     -0.08728
      0.04244     -0.08728     -1.04839
  FORCES: max atom, RMS     0.027066    0.005120
  FORCE total and by dimension    0.064358    0.022708
  Stress total and by dimension    1.319068    1.048392
 writing wavefunctions
     LOOP+:  cpu time   90.7141: real time   91.3268
    4ORBIT:  cpu time    0.0000: real time    0.0001
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.365   0.364   9.115   9.843
  2        0.366   0.366   9.114   9.846
  3        0.365   0.364   9.115   9.844
  4        0.367   0.368   9.115   9.849
  5        0.365   0.365   9.115   9.845
  6        0.366   0.365   9.115   9.845
  7        0.358   0.412   9.004   9.774
  8        0.384   0.389   9.089   9.862
  9        0.366   0.366   9.114   9.846
 10        0.365   0.364   9.115   9.843
 11        0.365   0.363   9.115   9.843
 12        0.366   0.366   9.114   9.846
 13        0.636   0.049   0.000   0.685
 14        0.636   0.049   0.000   0.685
 15        0.637   0.049   0.000   0.686
 16        0.636   0.049   0.000   0.685
 17        0.636   0.049   0.000   0.685
 18        0.636   0.049   0.000   0.685
 19        0.636   0.049   0.000   0.685
 20        0.635   0.049   0.000   0.684
 21        0.636   0.049   0.000   0.685
 22        0.636   0.049   0.000   0.685
 23        0.636   0.049   0.000   0.685
 24        0.636   0.049   0.000   0.685
 25        0.636   0.049   0.000   0.685
 26        0.636   0.049   0.000   0.685
 27        0.636   0.049   0.000   0.685
 28        0.636   0.049   0.000   0.685
 29        0.635   0.049   0.000   0.684
 30        0.636   0.049   0.000   0.685
 31        0.636   0.049   0.000   0.685
 32        0.636   0.049   0.000   0.685
 33        0.635   0.049   0.000   0.684
 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        0.624   0.117   0.000   0.740
 38        0.866   1.779   0.000   2.645
 39        0.863   1.701   0.000   2.564
 40        0.865   1.777   0.000   2.643
 41        0.863   1.701   0.000   2.563
 42        0.866   1.780   0.000   2.647
 43        0.863   1.702   0.000   2.565
 44        0.866   1.779   0.000   2.644
 45        0.863   1.701   0.000   2.563
 46        0.866   1.779   0.000   2.645
 47        0.863   1.701   0.000   2.564
 48        0.866   1.779   0.000   2.644
 49        0.863   1.701   0.000   2.564
 50        0.865   1.778   0.000   2.643
 51        0.864   1.703   0.000   2.567
 52        0.865   1.777   0.000   2.643
 53        0.864   1.704   0.000   2.569
 54        0.866   1.779   0.000   2.644
 55        0.863   1.701   0.000   2.563
 56        0.866   1.779   0.000   2.645
 57        0.863   1.701   0.000   2.564
 58        0.865   1.776   0.000   2.642
 59        0.863   1.701   0.000   2.563
 60        0.866   1.779   0.000   2.645
 61        0.863   1.701   0.000   2.564
 62        0.866   1.779   0.000   2.644
 63        0.863   1.701   0.000   2.564
 64        0.866   1.779   0.000   2.644
 65        0.863   1.701   0.000   2.564
 66        0.866   1.779   0.000   2.645
 67        0.863   1.701   0.000   2.564
 68        0.866   1.779   0.000   2.645
 69        0.863   1.701   0.000   2.564
 70        0.866   1.779   0.000   2.644
 71        0.863   1.701   0.000   2.564
 72        0.865   1.779   0.000   2.644
 73        0.863   1.700   0.000   2.563
 74        0.866   1.779   0.000   2.645
 75        0.863   1.701   0.000   2.564
 76        0.865   1.777   0.000   2.643
 77        0.863   1.700   0.000   2.563
 78        0.865   1.777   0.000   2.642
 79        0.864   1.704   0.000   2.569
 80        0.866   1.778   0.000   2.644
 81        0.865   1.706   0.000   2.570
 82        0.866   1.779   0.000   2.644
 83        0.863   1.701   0.000   2.564
 84        0.866   1.779   0.000   2.645
 85        0.863   1.701   0.000   2.564
 86        0.876   1.760   0.000   2.637
 87        0.876   1.760   0.000   2.636
 88        0.877   1.762   0.000   2.640
 89        0.876   1.760   0.000   2.637
 90        0.876   1.760   0.000   2.637
 91        0.876   1.760   0.000   2.636
 92        0.876   1.759   0.000   2.634
 93        0.877   1.760   0.000   2.637
 94        0.876   1.760   0.000   2.636
 95        0.876   1.760   0.000   2.637
 96        0.876   1.760   0.000   2.636
 97        0.876   1.761   0.000   2.637
 98        0.876   1.760   0.000   2.636
 99        0.876   1.760   0.000   2.636
100        0.876   1.761   0.000   2.637
101        0.876   1.760   0.000   2.636
102        0.877   1.760   0.000   2.637
103        0.876   1.760   0.000   2.636
104        0.876   1.760   0.000   2.637
105        0.876   1.760   0.000   2.635
106        0.877   1.760   0.000   2.637
107        0.876   1.761   0.000   2.637
108        0.876   1.760   0.000   2.636
109        0.876   1.760   0.000   2.637
110        1.576   3.543   0.000   5.119
111        1.576   3.543   0.000   5.119
112        1.576   3.542   0.000   5.118
113        1.576   3.543   0.000   5.119
114        1.576   3.543   0.000   5.119
115        1.576   3.543   0.000   5.119
116        1.579   3.536   0.000   5.115
117        1.577   3.536   0.000   5.114
118        1.576   3.543   0.000   5.119
119        1.576   3.543   0.000   5.119
120        1.576   3.542   0.000   5.118
121        1.576   3.542   0.000   5.119
122        1.576   3.543   0.000   5.119
123        1.576   3.543   0.000   5.119
124        1.576   3.542   0.000   5.119
125        1.576   3.543   0.000   5.119
126        1.576   3.542   0.000   5.118
127        1.576   3.543   0.000   5.119
128        1.576   3.543   0.000   5.119
129        1.576   3.543   0.000   5.119
130        1.577   3.536   0.000   5.114
131        1.580   3.539   0.000   5.119
132        1.576   3.543   0.000   5.119
133        1.576   3.543   0.000   5.119
134        1.576   3.543   0.000   5.119
135        1.576   3.542   0.000   5.118
136        1.576   3.543   0.000   5.119
137        1.576   3.543   0.000   5.119
138        1.576   3.543   0.000   5.119
139        1.576   3.543   0.000   5.119
140        1.578   3.536   0.000   5.114
141        1.581   3.535   0.000   5.116
142        1.576   3.542   0.000   5.118
143        1.576   3.543   0.000   5.119
144        1.576   3.542   0.000   5.119
145        1.576   3.542   0.000   5.118
146        1.576   3.543   0.000   5.119
147        1.576   3.542   0.000   5.118
148        1.576   3.542   0.000   5.118
149        1.576   3.544   0.000   5.120
150        1.576   3.543   0.000   5.119
151        1.576   3.543   0.000   5.118
152        1.576   3.543   0.000   5.119
153        1.576   3.542   0.000   5.118
154        1.581   3.534   0.000   5.115
155        1.577   3.540   0.000   5.117
156        1.576   3.543   0.000   5.119
157        1.576   3.542   0.000   5.119
158        1.576   3.419   0.000   4.995
------------------------------------------------
tot      160.054 304.915 109.240 574.208
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.006  -0.003   0.521   0.513
  2        0.006   0.003  -0.522  -0.513
  3        0.006   0.003  -0.522  -0.513
  4       -0.006  -0.003   0.520   0.512
  5        0.006   0.003  -0.522  -0.513
  6       -0.006  -0.003   0.522   0.513
  7        0.005  -0.030  -0.733  -0.759
  8       -0.004  -0.006   0.396   0.385
  9        0.006   0.003  -0.522  -0.514
 10       -0.006  -0.003   0.522   0.513
 11        0.006   0.003  -0.521  -0.513
 12       -0.005  -0.003   0.517   0.509
 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        0.008  -0.006   0.000   0.002
 38        0.000   0.000   0.000   0.000
 39        0.000   0.000   0.000   0.000
 40       -0.000  -0.001   0.000  -0.001
 41       -0.000  -0.000   0.000  -0.000
 42       -0.000  -0.000   0.000  -0.000
 43        0.000   0.000   0.000   0.000
 44        0.000   0.001   0.000   0.001
 45        0.000   0.000   0.000   0.000
 46       -0.000  -0.000   0.000  -0.000
 47        0.000   0.000   0.000   0.000
 48       -0.000  -0.000   0.000  -0.000
 49        0.000   0.000   0.000   0.000
 50       -0.001  -0.004   0.000  -0.005
 51       -0.000  -0.001   0.000  -0.001
 52       -0.001  -0.004   0.000  -0.005
 53       -0.000  -0.001   0.000  -0.001
 54        0.000   0.001   0.000   0.001
 55        0.000   0.000   0.000   0.000
 56       -0.000  -0.001   0.000  -0.001
 57       -0.000  -0.000   0.000  -0.000
 58        0.000  -0.001   0.000  -0.001
 59        0.000   0.000   0.000   0.000
 60       -0.000  -0.000   0.000  -0.000
 61       -0.000  -0.000   0.000  -0.000
 62        0.000   0.000   0.000   0.000
 63        0.000   0.000   0.000   0.000
 64        0.000   0.001   0.000   0.001
 65        0.000   0.000   0.000   0.000
 66       -0.000  -0.001   0.000  -0.001
 67       -0.000  -0.000   0.000  -0.000
 68        0.000  -0.000   0.000  -0.000
 69       -0.000  -0.000   0.000  -0.000
 70       -0.000  -0.000   0.000  -0.000
 71        0.000   0.000   0.000   0.000
 72       -0.000  -0.000   0.000  -0.000
 73       -0.000  -0.000   0.000  -0.000
 74        0.000   0.001   0.000   0.001
 75        0.000   0.000   0.000   0.000
 76       -0.000  -0.001   0.000  -0.001
 77       -0.000  -0.000   0.000  -0.000
 78       -0.001  -0.004   0.000  -0.004
 79       -0.000  -0.001   0.000  -0.001
 80       -0.001  -0.003   0.000  -0.004
 81       -0.000  -0.001   0.000  -0.001
 82       -0.000  -0.000   0.000  -0.000
 83       -0.000  -0.000   0.000  -0.000
 84       -0.000   0.000   0.000   0.000
 85       -0.000  -0.000   0.000  -0.000
 86       -0.000   0.000   0.000  -0.000
 87       -0.000  -0.002   0.000  -0.002
 88        0.000   0.000   0.000   0.000
 89        0.000   0.001   0.000   0.002
 90       -0.000  -0.001   0.000  -0.002
 91        0.000  -0.000   0.000  -0.000
 92        0.000  -0.000   0.000  -0.000
 93        0.000   0.002   0.000   0.002
 94       -0.000   0.000   0.000   0.000
 95       -0.000  -0.000   0.000  -0.000
 96        0.000   0.000   0.000   0.000
 97       -0.000   0.000   0.000  -0.000
 98       -0.000  -0.000   0.000  -0.000
 99       -0.000   0.000   0.000   0.000
100       -0.000   0.000   0.000   0.000
101        0.000   0.000   0.000   0.000
102        0.000   0.000   0.000   0.000
103       -0.000   0.000   0.000   0.000
104        0.000   0.001   0.000   0.002
105       -0.000  -0.002   0.000  -0.002
106        0.000   0.002   0.000   0.002
107        0.000  -0.000   0.000  -0.000
108       -0.000  -0.001   0.000  -0.002
109       -0.000  -0.000   0.000  -0.000
110        0.004   0.078   0.000   0.082
111       -0.004  -0.078   0.000  -0.082
112       -0.004  -0.078   0.000  -0.082
113        0.004   0.078   0.000   0.083
114       -0.004  -0.078   0.000  -0.083
115        0.004   0.078   0.000   0.082
116       -0.005  -0.092   0.000  -0.097
117        0.004   0.070   0.000   0.073
118       -0.004  -0.078   0.000  -0.083
119        0.004   0.078   0.000   0.082
120       -0.004  -0.078   0.000  -0.082
121        0.004   0.078   0.000   0.082
122        0.004   0.078   0.000   0.082
123       -0.004  -0.078   0.000  -0.083
124        0.004   0.079   0.000   0.083
125       -0.004  -0.078   0.000  -0.082
126       -0.004  -0.079   0.000  -0.084
127        0.004   0.078   0.000   0.082
128        0.004   0.078   0.000   0.082
129       -0.004  -0.078   0.000  -0.082
130        0.004   0.070   0.000   0.074
131       -0.004  -0.077   0.000  -0.080
132       -0.004  -0.078   0.000  -0.082
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   0.079   0.000   0.083
139       -0.004  -0.078   0.000  -0.082
140        0.004   0.072   0.000   0.076
141       -0.004  -0.083   0.000  -0.087
142        0.004   0.079   0.000   0.083
143       -0.004  -0.079   0.000  -0.083
144        0.004   0.078   0.000   0.082
145       -0.004  -0.078   0.000  -0.082
146       -0.004  -0.078   0.000  -0.083
147        0.004   0.078   0.000   0.082
148       -0.004  -0.078   0.000  -0.082
149        0.004   0.077   0.000   0.081
150        0.004   0.075   0.000   0.080
151       -0.004  -0.078   0.000  -0.082
152       -0.004  -0.078   0.000  -0.083
153        0.004   0.079   0.000   0.083
154       -0.005  -0.085   0.000  -0.090
155        0.004   0.068   0.000   0.072
156        0.004   0.078   0.000   0.082
157       -0.004  -0.078   0.000  -0.083
158       -0.006  -0.401   0.000  -0.406
------------------------------------------------
tot       -0.005  -0.524  -0.344  -0.873
 

 total amount of memory used by VASP on root node   128885. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :       8092. kBytes
   fftplans  :      12974. kBytes
   grid      :      39719. kBytes
   one-center:        108. kBytes
   wavefun   :      37992. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      200.106
                            User time (sec):      196.716
                          System time (sec):        3.390
                         Elapsed time (sec):      202.478
  
                   Maximum memory used (kb):      386632.
                   Average memory used (kb):           0.
  
                          Minor page faults:       102167
                          Major page faults:            8
                 Voluntary context switches:        32078
