 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.06.02  13:27:46
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   10 groups


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


 INCAR:
 POTCAR:    PAW_PBE Mo_sv 02Feb2006               
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Mo_sv 02Feb2006               
   VRHFIN =Mo: 4p5s4d                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1862.2866 eV,  136.8742 Ry                                         
                                                                                
   TITEL  = PAW_PBE Mo_sv 02Feb2006                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.200    partial core radius                                     
   POMASS =   95.940; ZVAL   =   14.000    mass and valenz                      
   RCORE  =    2.500    outmost cutoff radius                                   
   RWIGS  =    2.750; RWIGS  =    1.455    wigner-seitz radius (au A)           
   ENMAX  =  242.676; ENMIN  =  182.007 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  446.014                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.563    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.641    radius for radial grids                                 
   RDEPT  =    2.031    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
   11 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50    -19819.0341   2.0000                                         
     2  0  0.50     -2799.0127   2.0000                                         
     2  1  1.50     -2502.0276   6.0000                                         
     3  0  0.50      -476.4449   2.0000                                         
     3  1  1.50      -379.1496   6.0000                                         
     3  2  2.50      -220.9367  10.0000                                         
     4  0  0.50       -64.3378   2.0000                                         
     5  0  0.50        -4.0862   1.0000                                         
     4  1  1.50       -38.4773   6.0000                                         
     4  2  2.50        -3.7535   5.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -64.3377829     23  2.100                                             
     0     -4.0861640     23  2.400                                             
     1    -38.4772993     23  2.100                                             
     1     13.6058260     23  2.100                                             
     2     -3.7534941     23  2.400                                             
     2     -5.1140767     23  2.400                                             
     3     -4.0817478     23  2.500                                             
  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
  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
    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 Mo_sv 02Feb2006               :
 energy of atom  1       EATOM=-1862.2866
 kinetic energy error for atom=    0.0070 (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: Mo  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: Mo  H  C  O                             
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.944  0.506  0.497- 116 2.06 138 2.07 114 2.08 140 2.09   2 2.11
   2  0.055  0.494  0.503- 117 2.06 139 2.07 115 2.08 141 2.09   1 2.11
   3  0.505  0.944  0.054- 118 2.06 143 2.07 120 2.08 145 2.09   4 2.11
   4  0.494  0.055  0.947- 119 2.06 142 2.07 121 2.08 144 2.09   3 2.11
   5  0.943  0.505  0.054- 152 2.06 122 2.07 148 2.08 130 2.08   6 2.11
   6  0.055  0.494  0.947- 153 2.06 123 2.07 149 2.08 131 2.09   5 2.11
   7  0.943  0.056  0.500- 154 2.07 146 2.07 124 2.07 128 2.07   8 2.11
   8  0.057  0.943  0.500- 155 2.07 125 2.07 129 2.07 147 2.07   7 2.11
   9  0.505  0.944  0.497- 156 2.06 135 2.07 160 2.08 127 2.09  10 2.11
  10  0.494  0.056  0.503- 157 2.06 134 2.07 161 2.08 126 2.09   9 2.11
  11  0.497  0.500  0.935- 159 2.04 151 2.05 136 2.05 132 2.07  12 2.68
  12  0.502  0.498  0.073- 162 1.72 158 2.04 150 2.05 137 2.06 133 2.13  11 2.68
  13  0.013  0.523  0.232-  89 1.09
  14  0.985  0.477  0.769-  90 1.09
  15  0.224  0.224  0.538-  91 1.09
  16  0.775  0.776  0.462-  92 1.09
  17  0.224  0.224  0.014-  93 1.09
  18  0.775  0.776  0.987-  94 1.09
  19  0.523  0.014  0.232-  95 1.09
  20  0.476  0.986  0.769-  96 1.09
  21  1.000  0.231  0.236-  97 1.09
  22  0.999  0.768  0.765-  98 1.09
  23  1.000  0.232  0.533-  99 1.09
  24  0.000  0.768  0.467- 100 1.09
  25  0.528  0.235  0.231- 101 1.09
  26  0.476  0.764  0.767- 102 1.09
  27  0.232  1.000  0.236- 103 1.09
  28  0.768  0.000  0.765- 104 1.09
  29  0.233  0.526  0.007- 105 1.09
  30  0.764  0.474  0.993- 106 1.09
  31  0.235  0.525  0.232- 107 1.09
  32  0.764  0.474  0.768- 108 1.09
  33  0.231  0.000  0.533- 109 1.09
  34  0.768  1.000  0.467- 110 1.09
  35  0.527  0.234  0.006- 111 1.09
  36  0.478  0.762  0.993- 112 1.09
  37  0.569  0.574  0.134- 113 1.10
  38  0.632  0.628  0.037- 113 1.10
  39  0.679  0.547  0.119- 113 1.10
  40  0.597  0.650  0.132- 113 1.10
  41  0.076  0.519  0.332- 141 1.29 114 1.29  65 1.48
  42  0.922  0.481  0.668- 140 1.29 115 1.29  66 1.48
  43  0.065  0.328  0.530- 138 1.29 117 1.29  67 1.47
  44  0.934  0.672  0.470- 139 1.29 116 1.29  68 1.47
  45  0.328  0.065  0.076- 143 1.29 119 1.29  69 1.47
  46  0.671  0.934  0.924- 142 1.29 118 1.29  70 1.47
  47  0.519  0.077  0.072- 144 1.29 120 1.29  71 1.48
  48  0.481  0.922  0.928- 145 1.29 121 1.29  72 1.48
  49  0.065  0.328  0.076- 122 1.29 153 1.29  73 1.47
  50  0.934  0.671  0.924- 123 1.29 152 1.29  74 1.47
  51  0.070  0.070  0.528- 155 1.29 124 1.29  75 1.47
  52  0.930  0.930  0.472- 125 1.29 154 1.29  76 1.47
  53  0.519  0.077  0.331- 126 1.29 160 1.29  77 1.48
  54  0.481  0.923  0.668- 127 1.29 161 1.29  78 1.48
  55  0.070  0.070  0.333- 129 1.29 146 1.29  79 1.47
  56  0.930  0.930  0.668- 147 1.29 128 1.29  80 1.47
  57  0.075  0.519  0.073- 131 1.29 148 1.29  81 1.48
  58  0.922  0.481  0.928- 130 1.29 149 1.29  82 1.48
  59  0.332  0.524  0.071- 133 1.28 159 1.30  83 1.48
  60  0.667  0.474  0.929- 132 1.29 158 1.29  84 1.48
  61  0.328  0.066  0.530- 135 1.29 157 1.29  85 1.47
  62  0.671  0.934  0.470- 134 1.29 156 1.29  86 1.47
  63  0.527  0.332  0.069- 150 1.29 136 1.29  87 1.48
  64  0.478  0.665  0.928- 137 1.29 151 1.29  88 1.48
  65  0.119  0.525  0.241-  89 1.40 107 1.40  41 1.48
  66  0.880  0.475  0.759-  90 1.40 108 1.40  42 1.48
  67  0.107  0.237  0.537-  91 1.40  99 1.40  43 1.47
  68  0.893  0.763  0.463-  92 1.40 100 1.40  44 1.47
  69  0.237  0.107  0.119-  93 1.40 103 1.40  45 1.47
  70  0.763  0.893  0.881-  94 1.40 104 1.40  46 1.47
  71  0.525  0.119  0.114-  95 1.40 111 1.40  47 1.48
  72  0.476  0.879  0.886-  96 1.40 112 1.40  48 1.48
  73  0.107  0.237  0.119-  93 1.40  97 1.40  49 1.47
  74  0.892  0.763  0.881-  94 1.40  98 1.40  50 1.47
  75  0.110  0.111  0.535- 109 1.40  99 1.40  51 1.47
  76  0.889  0.889  0.465- 110 1.40 100 1.40  52 1.47
  77  0.526  0.120  0.241-  95 1.40 101 1.40  53 1.48
  78  0.476  0.880  0.759-  96 1.40 102 1.40  54 1.48
  79  0.111  0.110  0.244-  97 1.40 103 1.40  55 1.47
  80  0.889  0.889  0.757-  98 1.40 104 1.40  56 1.47
  81  0.118  0.525  0.115-  89 1.40 105 1.40  57 1.48
  82  0.879  0.475  0.886-  90 1.40 106 1.40  58 1.48
  83  0.243  0.527  0.114- 105 1.40 107 1.40  59 1.48
  84  0.755  0.472  0.886- 106 1.40 108 1.40  60 1.48
  85  0.237  0.107  0.537-  91 1.40 109 1.40  61 1.47
  86  0.763  0.893  0.463-  92 1.40 110 1.40  62 1.47
  87  0.530  0.243  0.113- 111 1.40 101 1.40  63 1.48
  88  0.475  0.754  0.885- 102 1.40 112 1.40  64 1.48
  89  0.077  0.525  0.199-  13 1.09  81 1.40  65 1.40
  90  0.921  0.475  0.802-  14 1.09  66 1.40  82 1.40
  91  0.192  0.192  0.539-  15 1.09  85 1.40  67 1.40
  92  0.808  0.808  0.461-  16 1.09  86 1.40  68 1.40
  93  0.192  0.192  0.078-  17 1.09  73 1.40  69 1.40
  94  0.808  0.808  0.923-  18 1.09  74 1.40  70 1.40
  95  0.525  0.078  0.198-  19 1.09  71 1.40  77 1.40
  96  0.475  0.921  0.802-  20 1.09  78 1.40  72 1.40
  97  0.066  0.196  0.202-  21 1.09  73 1.40  79 1.40
  98  0.934  0.804  0.798-  22 1.09  74 1.40  80 1.40
  99  0.065  0.196  0.536-  23 1.09  67 1.40  75 1.40
 100  0.934  0.804  0.464-  24 1.09  68 1.40  76 1.40
 101  0.528  0.202  0.198-  25 1.09  77 1.40  87 1.40
 102  0.475  0.796  0.801-  26 1.09  78 1.40  88 1.40
 103  0.196  0.066  0.202-  27 1.09  69 1.40  79 1.40
 104  0.803  0.934  0.798-  28 1.09  70 1.40  80 1.40
 105  0.201  0.526  0.072-  29 1.09  83 1.40  81 1.40
 106  0.797  0.473  0.928-  30 1.09  82 1.40  84 1.40
 107  0.202  0.526  0.199-  31 1.09  65 1.40  83 1.40
 108  0.797  0.473  0.801-  32 1.09  66 1.40  84 1.40
 109  0.196  0.066  0.536-  33 1.09  85 1.40  75 1.40
 110  0.804  0.934  0.464-  34 1.09  86 1.40  76 1.40
 111  0.528  0.202  0.071-  35 1.09  71 1.40  87 1.40
 112  0.476  0.796  0.928-  36 1.09  72 1.40  88 1.40
 113  0.619  0.600  0.105-  37 1.10  40 1.10  38 1.10  39 1.10
 114  0.999  0.521  0.368-  41 1.29   1 2.08
 115  1.000  0.479  0.632-  42 1.29   2 2.08
 116  0.891  0.637  0.472-  44 1.29   1 2.06
 117  0.108  0.363  0.528-  43 1.29   2 2.06
 118  0.637  0.891  1.000-  46 1.29   3 2.06
 119  0.363  0.108  0.001-  45 1.29   4 2.06
 120  0.521  0.999  0.112-  47 1.29   3 2.08
 121  0.479  1.000  0.888-  48 1.29   4 2.08
 122  0.989  0.374  0.115-  49 1.29   5 2.07
 123  0.009  0.626  0.885-  50 1.29   6 2.07
 124  0.992  0.113  0.523-  51 1.29   7 2.07
 125  0.008  0.887  0.477-  52 1.29   8 2.07
 126  0.510  0.118  0.374-  53 1.29  10 2.09
 127  0.490  0.882  0.626-  54 1.29   9 2.09
 128  0.887  0.007  0.629-  56 1.29   7 2.07
 129  0.113  0.992  0.372-  55 1.29   8 2.07
 130  0.881  0.490  0.002-  58 1.29   5 2.08
 131  0.117  0.510  0.998-  57 1.29   6 2.09
 132  0.627  0.477  0.888-  60 1.29  11 2.07
 133  0.370  0.521  0.112-  59 1.28  12 2.13
 134  0.626  0.010  0.479-  62 1.29  10 2.07
 135  0.374  0.990  0.521-  61 1.29   9 2.07
 136  0.521  0.371  0.993-  63 1.29  11 2.05
 137  0.484  0.626  0.003-  64 1.29  12 2.06
 138  0.989  0.374  0.522-  43 1.29   1 2.07
 139  0.010  0.626  0.478-  44 1.29   2 2.07
 140  0.881  0.490  0.626-  42 1.29   1 2.09
 141  0.118  0.510  0.374-  41 1.29   2 2.09
 142  0.626  0.010  0.885-  46 1.29   4 2.07
 143  0.374  0.989  0.115-  45 1.29   3 2.07
 144  0.510  0.118  0.998-  47 1.29   4 2.09
 145  0.490  0.881  0.002-  48 1.29   3 2.09
 146  0.992  0.113  0.372-  55 1.29   7 2.07
 147  0.007  0.887  0.629-  56 1.29   8 2.07
 148  0.998  0.521  0.112-  57 1.29   5 2.08
 149  1.000  0.479  0.888-  58 1.29   6 2.08
 150  0.528  0.370  0.109-  63 1.29  12 2.05
 151  0.476  0.629  0.888-  64 1.29  11 2.05
 152  0.891  0.637  0.999-  50 1.29   5 2.06
 153  0.108  0.363  0.001-  49 1.29   6 2.06
 154  0.887  0.007  0.477-  52 1.29   7 2.07
 155  0.113  0.992  0.523-  51 1.29   8 2.07
 156  0.637  0.892  0.472-  62 1.29   9 2.06
 157  0.363  0.109  0.528-  61 1.29  10 2.06
 158  0.629  0.475  0.006-  60 1.29  12 2.04
 159  0.369  0.523  0.993-  59 1.30  11 2.04
 160  0.521  1.000  0.368-  53 1.29   9 2.08
 161  0.479  0.000  0.632-  54 1.29  10 2.08
 162  0.471  0.508  0.170-  12 1.72
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    480
   number of dos      NEDOS =    301   number of ions     NIONS =    162
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  26402
   dimension x,y,z NGX =   144 NGY =  144 NGZ =  144
   dimension x,y,z NGXF=   288 NGYF=  288 NGZF=  288
   support grid    NGXF=   288 NGYF=  288 NGZF=  288
   ions per type =              12  28  73  49
 NGX,Y,Z   is equivalent  to a cutoff of  12.39, 12.38, 12.51 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  24.78, 24.77, 25.01 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   144 NGY =  144 NGZ =  142
 SYSTEM =  unknown system                          
 POSCAR =  Mo  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.  35.92 35.94 35.59*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=  -0.853E-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 =  95.94  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =  14.00  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 =     782.0000    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 =  0.52E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      30.76       207.58
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.883035  1.668695 10.609160  0.779751
  Thomas-Fermi vector in A             =   2.003747
 
 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           89
 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 :     4983.07
      direct lattice vectors                 reciprocal lattice vectors
    19.319000000  0.000000000  0.000000000     0.051762514 -0.032782490 -0.020170008
    10.342779854 16.330921629  0.000000000     0.000000000  0.061233531 -0.020279786
     9.467350341  5.230892804 15.794349844     0.000000000  0.000000000  0.063313781

  length of vectors
    19.319000000 19.330600000 19.143000000     0.064504873  0.064504380  0.063313781


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     4983.07
      direct lattice vectors                 reciprocal lattice vectors
    19.319000000  0.000000000  0.000000000     0.051762514 -0.032782490 -0.020170008
    10.342779854 16.330921629  0.000000000     0.000000000  0.061233531 -0.020279786
     9.467350341  5.230892804 15.794349844     0.000000000  0.000000000  0.063313781

  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) 
   0.94370268  0.50565121  0.49670484
   0.05538541  0.49441663  0.50316474
   0.50539590  0.94381586  0.05368629
   0.49404977  0.05546359  0.94682087
   0.94296661  0.50527302  0.05352927
   0.05470904  0.49422761  0.94684556
   0.94319312  0.05649051  0.50010542
   0.05650268  0.94318314  0.50033525
   0.50536611  0.94435053  0.49673270
   0.49433380  0.05585679  0.50317361
   0.49720155  0.50047827  0.93452090
   0.50236505  0.49798816  0.07304764
   0.01262991  0.52340747  0.23191331
   0.98508783  0.47657444  0.76874453
   0.22405184  0.22449941  0.53797466
   0.77549055  0.77577429  0.46185630
   0.22397195  0.22424925  0.01367704
   0.77514802  0.77558213  0.98663827
   0.52286776  0.01420824  0.23163663
   0.47624834  0.98550690  0.76922128
   0.99989199  0.23130800  0.23554626
   0.99949126  0.76828998  0.76501598
   0.99971290  0.23152637  0.53325905
   0.00001141  0.76828444  0.46668841
   0.52768013  0.23497347  0.23104022
   0.47570630  0.76367650  0.76740607
   0.23150822  0.99982595  0.23553929
   0.76817149  0.00003800  0.76483300
   0.23343712  0.52555565  0.00693033
   0.76389758  0.47393656  0.99322417
   0.23539410  0.52466912  0.23173477
   0.76398501  0.47376234  0.76763654
   0.23139254  0.00014726  0.53323309
   0.76846771  0.99983343  0.46683973
   0.52697437  0.23443700  0.00606736
   0.47785593  0.76238577  0.99257584
   0.56889778  0.57430301  0.13388585
   0.63186225  0.62770364  0.03665361
   0.67852898  0.54718152  0.11916540
   0.59746078  0.64950022  0.13181169
   0.07638918  0.51894491  0.33171419
   0.92234532  0.48078069  0.66828329
   0.06513277  0.32847613  0.53008007
   0.93421783  0.67155085  0.46987309
   0.32820267  0.06531793  0.07628677
   0.67124788  0.93440402  0.92411781
   0.51916893  0.07661257  0.07230624
   0.48133707  0.92213793  0.92795969
   0.06497096  0.32822552  0.07628234
   0.93361972  0.67133842  0.92410705
   0.06961582  0.06978333  0.52805782
   0.93016031  0.92996829  0.47218341
   0.51931750  0.07714156  0.33144194
   0.48104858  0.92266386  0.66836369
   0.06980661  0.06964911  0.33276267
   0.92987802  0.93008531  0.66774638
   0.07529956  0.51909983  0.07274500
   0.92211044  0.48051489  0.92782230
   0.33211317  0.52438409  0.07058537
   0.66659010  0.47374485  0.92907275
   0.32826663  0.06573397  0.52993128
   0.67143562  0.93444833  0.47001871
   0.52733680  0.33208332  0.06914561
   0.47760261  0.66523609  0.92804263
   0.11889794  0.52459409  0.24131351
   0.87950836  0.47477758  0.75878337
   0.10666229  0.23681708  0.53735355
   0.89290980  0.76320072  0.46260340
   0.23658750  0.10686148  0.11929962
   0.76288141  0.89303581  0.88110623
   0.52542626  0.11928799  0.11397810
   0.47628643  0.87901986  0.88582690
   0.10671918  0.23661635  0.11929646
   0.89247959  0.76310490  0.88116004
   0.11041885  0.11068208  0.53546110
   0.88934787  0.88917514  0.46462058
   0.52560610  0.11966948  0.24076331
   0.47578107  0.87951223  0.75877767
   0.11061359  0.11047865  0.24367005
   0.88898702  0.88929418  0.75685863
   0.11804709  0.52487434  0.11463593
   0.87944604  0.47467206  0.88586173
   0.24274277  0.52710792  0.11413765
   0.75542080  0.47154110  0.88581804
   0.23655134  0.10713210  0.53729720
   0.76314154  0.89299249  0.46268001
   0.52962226  0.24315774  0.11310880
   0.47491707  0.75438344  0.88520706
   0.07681430  0.52494413  0.19882047
   0.92103033  0.47470174  0.80160754
   0.19173681  0.19213298  0.53875342
   0.80785427  0.80802315  0.46117315
   0.19174500  0.19190692  0.07761067
   0.80752204  0.80793119  0.92280595
   0.52522523  0.07806183  0.19833295
   0.47540714  0.92102759  0.80177913
   0.06558676  0.19609461  0.20238883
   0.93383018  0.80359028  0.79815441
   0.06542899  0.19629894  0.53601700
   0.93426822  0.80357975  0.46398238
   0.52817133  0.20220808  0.19801891
   0.47504133  0.79624289  0.80072368
   0.19621515  0.06555739  0.20239706
   0.80338075  0.93430345  0.79805564
   0.20102633  0.52628752  0.07210427
   0.79663349  0.47289992  0.92813380
   0.20195692  0.52580932  0.19890087
   0.79666619  0.47295956  0.80097694
   0.19608938  0.06581657  0.53599927
   0.80368410  0.93417225  0.46405582
   0.52775709  0.20188912  0.07126979
   0.47613915  0.79552920  0.92764755
   0.61915309  0.59962153  0.10540415
   0.99864723  0.52108526  0.36782774
   0.99994712  0.47887463  0.63235398
   0.89122480  0.63729219  0.47158130
   0.10798802  0.36284058  0.52839908
   0.63702669  0.89147461  0.99965305
   0.36250100  0.10814885  0.00069962
   0.52101782  0.99902890  0.11200714
   0.47884682  0.99998542  0.88845759
   0.98899742  0.37363522  0.11490248
   0.00941202  0.62571185  0.88543562
   0.99220264  0.11303518  0.52321495
   0.00753410  0.88668702  0.47711239
   0.51013838  0.11817948  0.37384825
   0.48999118  0.88176547  0.62592320
   0.88662463  0.00748528  0.62873560
   0.11307716  0.99225785  0.37174053
   0.88096701  0.48952451  0.00215520
   0.11653039  0.50999329  0.99842413
   0.62719793  0.47733598  0.88834806
   0.36983198  0.52067797  0.11206286
   0.62589356  0.01020924  0.47859013
   0.37381241  0.98994353  0.52139088
   0.52128777  0.37132188  0.99345020
   0.48351967  0.62571732  0.00336070
   0.98929802  0.37402773  0.52151181
   0.01003677  0.62588064  0.47843312
   0.88127033  0.49000879  0.62579657
   0.11752220  0.50982446  0.37404832
   0.62554407  0.01020290  0.88538371
   0.37382295  0.98945673  0.11498796
   0.50984732  0.11774271  0.99802715
   0.49028954  0.88123563  0.00236287
   0.99236509  0.11293163  0.37152020
   0.00730619  0.88678420  0.62898569
   0.99769520  0.52098886  0.11217429
   0.99970496  0.47867181  0.88830690
   0.52784005  0.36961592  0.10864518
   0.47561117  0.62884167  0.88807707
   0.89054634  0.63694535  0.99943272
   0.10771767  0.36269044  0.00076103
   0.88684545  0.00738201  0.47688129
   0.11290462  0.99234448  0.52344795
   0.63699200  0.89163047  0.47173642
   0.36271815  0.10855521  0.52817052
   0.62940111  0.47476192  0.00648460
   0.36893330  0.52344571  0.99292976
   0.52097375  0.99959586  0.36760424
   0.47894815  0.00034789  0.63237361
   0.47141946  0.50766356  0.16987277
 
 position of ions in cartesian coordinates  (Angst):
  28.16371000 10.85596000  7.84513000
  10.94727000 10.70628000  7.94716000
  20.03369000 15.69421000  0.84794000
  19.08208000  5.85849000 14.95442000
  23.94988000  8.53158000  0.84546000
  15.13273000 13.02404000 14.95481000
  23.54049000  3.53854000  7.89884000
  15.58356000 18.02025000  7.90247000
  24.23312000 18.02047000  7.84557000
  14.89147000  3.54424000  7.94730000
  23.62921000 13.06165000 14.76015000
  15.54734000  8.51471000  1.15374000
   7.85309000  9.76084000  3.66292000
  31.23799000 11.80412000 12.14182000
  11.74360000  6.48037000  8.49696000
  27.37792000 15.08503000  7.29472000
   6.77576000  3.73374000  0.21602000
  32.33761000 17.82697000 15.58331000
  12.44122000  1.44370000  3.65855000
  26.67601000 20.11795000 12.14935000
  23.93928000  5.00959000  3.72030000
  34.49810000 16.54860000 12.08293000
  26.75663000  6.57046000  8.42248000
  12.36472000 14.98799000  7.37104000
  14.81187000  5.04588000  3.64913000
  24.35401000 16.48576000 12.12068000
  17.04342000 17.56016000  3.72019000
  22.08164000  4.00138000 12.08004000
  10.01109000  8.61906000  0.10946000
  29.06276000 12.93527000 15.68733000
  12.16803000  9.78051000  3.66010000
  26.92693000 11.75240000 12.12432000
   9.52010000  2.79169000  8.42207000
  29.60682000 18.77019000  7.37343000
  12.66279000  3.86031000  0.09583000
  26.51395000 17.64252000 15.67709000
  18.19797000 10.07924000  2.11464000
  19.04616000 10.44271000  0.57892000
  19.89606000  9.55932000  1.88214000
  19.50789000 11.29643000  2.08188000
   9.98355000 10.21001000  5.23921000
  29.11827000 11.34731000 10.55510000
   9.67411000  8.13711000  8.37227000
  29.44231000 13.42490000  7.42134000
   7.73835000  1.46575000  1.20490000
  31.38112000 20.09364000 14.59584000
  11.50676000  1.62938000  1.14203000
  27.62174000 19.91342000 14.65652000
   5.37213000  5.75925000  1.20483000
  33.72895000 15.79748000 14.59567000
   7.06597000  3.90184000  8.34033000
  32.05855000 17.65718000  7.45783000
  13.96843000  2.99353000  5.23491000
  25.16392000 18.56409000 10.55637000
   5.21934000  2.87808000  5.25577000
  33.90577000 18.68206000 10.54662000
   7.51235000  8.85790000  1.14896000
  31.56813000 12.70059000 14.65435000
  12.50794000  8.93290000  1.11485000
  26.57355000 12.59657000 14.67410000
  12.03870000  3.84551000  8.36992000
  27.08609000 17.71902000  7.42364000
  14.27691000  5.78492000  1.09211000
  24.89330000 15.71841000 14.65783000
  10.00735000  9.82939000  3.81139000
  29.08541000 11.72267000 11.98449000
   9.59727000  6.67828000  8.48715000
  29.52337000 14.88360000  7.30652000
   6.80533000  2.36919000  1.88426000
  32.31632000 19.19307000 13.91650000
  12.46355000  2.54429000  1.80021000
  26.67932000 18.98887000 13.99106000
   5.63840000  4.48819000  1.88421000
  33.47669000 17.07146000 13.91735000
   8.34734000  4.60848000  8.45726000
  30.77658000 16.95143000  7.33838000
  13.67129000  3.21372000  3.80270000
  25.47183000 18.33233000 11.98440000
   5.58651000  3.07883000  3.84861000
  33.53756000 18.48204000 11.95409000
   8.79451000  9.17133000  1.81060000
  30.28621000 12.38568000 13.99161000
  11.22189000  9.20520000  1.80273000
  27.85737000 12.33432000 13.99092000
  10.76476000  4.56011000  8.48626000
  28.35951000 17.00362000  7.30773000
  13.81754000  4.56265000  1.78648000
  25.35791000 16.95020000 13.98127000
   8.79566000  9.61283000  3.14024000
  30.29222000 11.94544000 12.66087000
  10.79192000  5.95587000  8.50926000
  28.33023000 15.60811000  7.28393000
   6.42394000  3.53999000  1.22581000
  32.69330000 18.02136000 14.57512000
  12.83189000  2.31228000  3.13254000
  26.30110000 19.23525000 12.66358000
   5.21132000  4.26108000  3.19660000
  33.90843000 17.29843000 12.60633000
   8.36896000  6.00959000  8.46604000
  30.75306000 15.55024000  7.32830000
  14.16985000  4.33806000  3.12758000
  24.99342000 17.19188000 12.64691000
   6.38489000  2.12933000  3.19673000
  32.73928000 19.43258000 12.60477000
  10.00954000  8.97193000  1.13884000
  29.06823000 12.57786000 14.65927000
  11.22300000  9.62738000  3.14151000
  27.86564000 11.91369000 12.65091000
   9.54347000  3.87860000  8.46576000
  29.58169000 17.68332000  7.32946000
  12.95857000  3.66984000  1.12566000
  26.20888000 17.84415000 14.65159000
  19.16107000 10.34373000  1.66479000
  28.16469000 10.43387000  5.80960000
  30.25759000 11.12824000  9.98762000
  28.27357000 12.87436000  7.44832000
  10.84154000  8.68952000  8.34572000
  30.99111000 19.78768000 15.78887000
   8.12834000  1.76983000  0.01105000
  21.45869000 16.90096000  1.76908000
  28.00481000 20.97811000 14.03261000
  24.05869000  6.70285000  1.81481000
  15.03616000 14.85007000 13.98488000
  25.29092000  4.58285000  8.26384000
  13.83335000 16.97614000  7.53568000
  14.61702000  3.88554000  5.90469000
  24.51188000 17.67418000  9.88605000
  23.15858000  3.41109000  9.93047000
  15.96664000 18.14902000  5.87140000
  22.10285000  8.00566000  0.03404000
  16.97843000 13.55131000 15.76946000
  25.46412000 12.44219000 14.03088000
  13.59098000  9.08934000  1.76996000
  16.72821000  2.67018000  7.55902000
  22.39664000 18.89403000  8.23503000
  23.31660000 11.26066000 15.69090000
  15.84459000 10.23612000  0.05308000
  27.91807000  8.83619000  8.23694000
  11.19674000 12.72384000  7.55654000
  28.01795000 11.27577000  9.88405000
  11.08466000 10.28251000  5.90785000
  20.57265000  4.79797000 13.98406000
  18.54425000 16.76023000  1.81616000
  20.51620000  7.14342000 15.76319000
  18.60870000 14.40375000  0.03732000
  23.85684000  3.78766000  5.86792000
  15.26779000 17.77216000  9.93442000
  25.72494000  9.09500000  1.77172000
  32.67401000 12.46379000 14.03023000
  15.04878000  6.60448000  1.71598000
  24.10004000 14.91500000 14.02660000
  33.25423000 15.62983000 15.78539000
   5.83943000  5.92705000  0.01202000
  21.72412000  2.61507000  7.53203000
  17.40047000 18.94400000  8.26752000
  25.99408000 17.02875000  7.45077000
  13.13049000  4.53561000  8.34211000
  17.13115000  7.78722000  0.10242000
  21.94172000 13.74226000 15.68268000
  23.88353000 18.24722000  5.80607000
  15.24330000  3.31356000  9.98793000
  15.96625000  9.17920000  2.68303000
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   67061

 maximum and minimum number of plane-waves per node :      6709     6701

 maximum number of plane-waves:     67061
 maximum index in each direction: 
   IXMAX=   35   IYMAX=   35   IZMAX=   35
   IXMIN=  -30   IYMIN=  -30   IZMIN=    0

 NGX is ok and might be reduce to 132
 NGY is ok and might be reduce to 132
 NGZ is ok and might be reduce to 142

 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   146655. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      21257. kBytes
   fftplans  :      14893. kBytes
   grid      :      48978. kBytes
   one-center:        264. kBytes
   wavefun   :      31263. kBytes
 
     INWAV:  cpu time    4.0938: real time    4.1075
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 71   NGY = 71   NGZ = 71
  (NGX  =288   NGY  =288   NGZ  =288)
  gives a total of 357911 points

 charge density for first step will be calculated from the start-wavefunctions


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


 Maximum index for augmentation-charges          426 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.104
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0089: real time    0.0091


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


    POTLOK:  cpu time    0.8056: real time    0.8078
    SETDIJ:  cpu time    0.0416: real time    0.0541
    TRIAL :  cpu time    8.0043: real time    8.0315
    CORREC:  cpu time    3.7976: real time    3.8099
    CHARGE:  cpu time    1.1165: real time    1.1184
    --------------------------------------------
      LOOP:  cpu time   13.7810: real time   13.8376

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1243746E+04  (-0.6696715E-08)
 number of electron     782.0000034 magnetization       2.0000000
 augmentation part       68.4510002 magnetization       0.4693856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       671.94602823
  Ewald energy   TEWEN  =     35252.96579734
  -Hartree energ DENC   =    -83376.56182444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3260.41934423
  PAW double counting   =     79323.22315665   -79285.43509922
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11714.70464896
  atomic energy  EATOM  =     54624.40078391
  ---------------------------------------------------
  free energy    TOTEN  =     -1243.74646227 eV

  energy without entropy =    -1243.74646227  energy(sigma->0) =    -1243.74646227


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




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


    POTLOK:  cpu time    0.8007: real time    0.8018
    SETDIJ:  cpu time    0.0361: real time    0.0362
    TRIAL :  cpu time    7.9388: real time    7.9525
    CORREC:  cpu time    3.7717: real time    3.7854
    CHARGE:  cpu time    1.1218: real time    1.1235
    --------------------------------------------
      LOOP:  cpu time   13.6699: real time   13.7009

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1062290E-08  (-0.4501275E-08)
 number of electron     782.0000034 magnetization       2.0000000
 augmentation part       68.4510013 magnetization       0.4693856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       671.94602823
  Ewald energy   TEWEN  =     35252.96579734
  -Hartree energ DENC   =    -83376.56145878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3260.41932979
  PAW double counting   =     79323.20710679   -79285.41907320
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11714.70497634
  atomic energy  EATOM  =     54624.40078391
  ---------------------------------------------------
  free energy    TOTEN  =     -1243.74646226 eV

  energy without entropy =    -1243.74646226  energy(sigma->0) =    -1243.74646226


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


  average scaling for gradient   1.0403


 average (electrostatic) potential at core
  the test charge radii are     1.0818  0.5201  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -83.5903       2 -83.5929       3 -83.6114       4 -83.6099       5 -83.5984
       6 -83.5971       7 -83.5761       8 -83.5764       9 -83.6101      10 -83.6118
      11 -83.6458      12 -84.9426      13 -40.0481      14 -40.0844      15 -40.0067
      16 -40.0133      17 -40.0153      18 -40.0047      19 -40.0884      20 -40.0825
      21 -40.0721      22 -40.0783      23 -40.0770      24 -40.0662      25 -40.1307
      26 -40.1476      27 -40.0712      28 -40.0818      29 -40.0838      30 -40.1319
      31 -39.9895      32 -40.1588      33 -40.0780      34 -40.0724      35 -40.1541
      36 -40.1053      37 -38.7274      38 -38.8902      39 -38.8808      40 -38.8774
      41 -59.6453      42 -59.6731      43 -59.6367      44 -59.6350      45 -59.6484
      46 -59.6493      47 -59.6862      48 -59.6769      49 -59.6419      50 -59.6405
      51 -59.6348      52 -59.6319      53 -59.6820      54 -59.6854      55 -59.6323
      56 -59.6361      57 -59.6587      58 -59.6723      59 -59.7513      60 -60.0052
      61 -59.6486      62 -59.6483      63 -59.9681      64 -59.9409      65 -57.3125
      66 -57.3774      67 -57.2668      68 -57.2648      69 -57.2706      70 -57.2710
      71 -57.3790      72 -57.3709      73 -57.2685      74 -57.2681      75 -57.2933
      76 -57.2904      77 -57.3801      78 -57.3760      79 -57.2915      80 -57.2970
      81 -57.3166      82 -57.3718      83 -57.3224      84 -57.4499      85 -57.2696
      86 -57.2673      87 -57.4448      88 -57.4321      89 -57.0903      90 -57.1383
      91 -57.0182      92 -57.0169      93 -57.0216      94 -57.0165      95 -57.1433
      96 -57.1381      97 -57.0835      98 -57.0881      99 -57.0854     100 -57.0823
     101 -57.1887     102 -57.1828     103 -57.0846     104 -57.0902     105 -57.1108
     106 -57.1802     107 -57.0878     108 -57.1915     109 -57.0858     110 -57.0826
     111 -57.1865     112 -57.1731     113 -55.2359     114 -78.7445     115 -78.7633
     116 -78.7865     117 -78.7879     118 -78.7979     119 -78.8023     120 -78.7775
     121 -78.7710     122 -78.7978     123 -78.8019     124 -78.7724     125 -78.7692
     126 -78.7727     127 -78.7782     128 -78.7726     129 -78.7693     130 -78.7749
     131 -78.7592     132 -79.0470     133 -78.7643     134 -78.8079     135 -78.8101
     136 -79.0502     137 -79.1448     138 -78.7947     139 -78.7945     140 -78.7707
     141 -78.7383     142 -78.8091     143 -78.8061     144 -78.7800     145 -78.7716
     146 -78.7699     147 -78.7725     148 -78.7583     149 -78.7719     150 -79.2036
     151 -79.0305     152 -78.7895     153 -78.7950     154 -78.7699     155 -78.7732
     156 -78.8003     157 -78.8014     158 -79.2748     159 -78.8859     160 -78.7724
     161 -78.7738     162 -77.7415
 
 
 
 E-fermi :  -1.9316     XC(G=0):  -4.0826     alpha+bet : -3.1122


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -64.0890      1.00000
      2     -63.4941      1.00000
      3     -63.3039      1.00000
      4     -63.3034      1.00000
      5     -63.2903      1.00000
      6     -63.2844      1.00000
      7     -63.2686      1.00000
      8     -62.5884      1.00000
      9     -62.5884      1.00000
     10     -62.5764      1.00000
     11     -62.5697      1.00000
     12     -62.5573      1.00000
     13     -38.6946      1.00000
     14     -38.6144      1.00000
     15     -38.6135      1.00000
     16     -38.5993      1.00000
     17     -38.5938      1.00000
     18     -38.5748      1.00000
     19     -38.1832      1.00000
     20     -38.0297      1.00000
     21     -37.9156      1.00000
     22     -37.8702      1.00000
     23     -37.4508      1.00000
     24     -37.4502      1.00000
     25     -37.4379      1.00000
     26     -37.4341      1.00000
     27     -37.4340      1.00000
     28     -37.4321      1.00000
     29     -37.4230      1.00000
     30     -37.4164      1.00000
     31     -37.4155      1.00000
     32     -37.4092      1.00000
     33     -37.3024      1.00000
     34     -36.9486      1.00000
     35     -36.9484      1.00000
     36     -36.9367      1.00000
     37     -36.9339      1.00000
     38     -36.9335      1.00000
     39     -36.9303      1.00000
     40     -36.9232      1.00000
     41     -36.9167      1.00000
     42     -36.9154      1.00000
     43     -36.9106      1.00000
     44     -35.4258      1.00000
     45     -35.4252      1.00000
     46     -35.4150      1.00000
     47     -35.4070      1.00000
     48     -35.3989      1.00000
     49     -25.5042      1.00000
     50     -25.3783      1.00000
     51     -25.2996      1.00000
     52     -25.2603      1.00000
     53     -25.2583      1.00000
     54     -25.2509      1.00000
     55     -25.2440      1.00000
     56     -25.2403      1.00000
     57     -25.1336      1.00000
     58     -25.1300      1.00000
     59     -25.1248      1.00000
     60     -25.1201      1.00000
     61     -25.1169      1.00000
     62     -25.1140      1.00000
     63     -25.0363      1.00000
     64     -25.0360      1.00000
     65     -25.0254      1.00000
     66     -25.0209      1.00000
     67     -25.0105      1.00000
     68     -25.0076      1.00000
     69     -25.0043      1.00000
     70     -24.9984      1.00000
     71     -24.9965      1.00000
     72     -24.9853      1.00000
     73     -23.1831      1.00000
     74     -23.0780      1.00000
     75     -22.9536      1.00000
     76     -22.8688      1.00000
     77     -22.8679      1.00000
     78     -22.8608      1.00000
     79     -22.8543      1.00000
     80     -22.8494      1.00000
     81     -22.8155      1.00000
     82     -22.7585      1.00000
     83     -22.7559      1.00000
     84     -22.7545      1.00000
     85     -22.7515      1.00000
     86     -22.7398      1.00000
     87     -22.6532      1.00000
     88     -22.6526      1.00000
     89     -22.6439      1.00000
     90     -22.6394      1.00000
     91     -22.6215      1.00000
     92     -22.6130      1.00000
     93     -22.6129      1.00000
     94     -22.6085      1.00000
     95     -22.6035      1.00000
     96     -22.5890      1.00000
     97     -19.7491      1.00000
     98     -19.7404      1.00000
     99     -19.7249      1.00000
    100     -19.7201      1.00000
    101     -19.7174      1.00000
    102     -19.7118      1.00000
    103     -19.7030      1.00000
    104     -19.7019      1.00000
    105     -19.6655      1.00000
    106     -17.3446      1.00000
    107     -17.3321      1.00000
    108     -17.3028      1.00000
    109     -17.3015      1.00000
    110     -17.2951      1.00000
    111     -17.2943      1.00000
    112     -17.2908      1.00000
    113     -17.2861      1.00000
    114     -17.2822      1.00000
    115     -17.2564      1.00000
    116     -17.2491      1.00000
    117     -17.2480      1.00000
    118     -17.2448      1.00000
    119     -17.2434      1.00000
    120     -17.2181      1.00000
    121     -17.2120      1.00000
    122     -14.2470      1.00000
    123     -14.2163      1.00000
    124     -14.2068      1.00000
    125     -14.2018      1.00000
    126     -14.1922      1.00000
    127     -14.1788      1.00000
    128     -14.1612      1.00000
    129     -14.1236      1.00000
    130     -14.1062      1.00000
    131     -14.1027      1.00000
    132     -14.0991      1.00000
    133     -14.0962      1.00000
    134     -14.0959      1.00000
    135     -14.0600      1.00000
    136     -14.0341      1.00000
    137     -14.0182      1.00000
    138     -14.0170      1.00000
    139     -13.8264      1.00000
    140     -13.7805      1.00000
    141     -13.7594      1.00000
    142     -13.7560      1.00000
    143     -13.5053      1.00000
    144     -13.4642      1.00000
    145     -13.4630      1.00000
    146     -13.4607      1.00000
    147     -11.8425      1.00000
    148     -11.7584      1.00000
    149     -11.5774      1.00000
    150     -11.5491      1.00000
    151     -11.5369      1.00000
    152     -11.5155      1.00000
    153     -11.4612      1.00000
    154     -11.4519      1.00000
    155     -11.4112      1.00000
    156     -11.3601      1.00000
    157     -11.3413      1.00000
    158     -11.2741      1.00000
    159     -11.2653      1.00000
    160     -11.2598      1.00000
    161     -11.2588      1.00000
    162     -11.2528      1.00000
    163     -11.0919      1.00000
    164     -11.0344      1.00000
    165     -10.9301      1.00000
    166     -10.9238      1.00000
    167     -10.8999      1.00000
    168     -10.8808      1.00000
    169     -10.8683      1.00000
    170     -10.8517      1.00000
    171     -10.8460      1.00000
    172     -10.8298      1.00000
    173     -10.8026      1.00000
    174     -10.7917      1.00000
    175     -10.5811      1.00000
    176     -10.5485      1.00000
    177     -10.4507      1.00000
    178     -10.4199      1.00000
    179     -10.4107      1.00000
    180     -10.3778      1.00000
    181     -10.3677      1.00000
    182     -10.3659      1.00000
    183     -10.3611      1.00000
    184     -10.3343      1.00000
    185     -10.3199      1.00000
    186     -10.2957      1.00000
    187      -9.8958      1.00000
    188      -9.8582      1.00000
    189      -9.8129      1.00000
    190      -9.7999      1.00000
    191      -9.7318      1.00000
    192      -9.7259      1.00000
    193      -9.7157      1.00000
    194      -9.7144      1.00000
    195      -9.6991      1.00000
    196      -9.6940      1.00000
    197      -9.6792      1.00000
    198      -9.6416      1.00000
    199      -9.6373      1.00000
    200      -9.6360      1.00000
    201      -9.6248      1.00000
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    480       2.9192      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -64.2718      1.00000
      2     -63.3040      1.00000
      3     -63.3034      1.00000
      4     -63.2904      1.00000
      5     -63.2844      1.00000
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     10     -62.5697      1.00000
     11     -62.5573      1.00000
     12     -62.3260      1.00000
     13     -38.7525      1.00000
     14     -38.6144      1.00000
     15     -38.6135      1.00000
     16     -38.5993      1.00000
     17     -38.5938      1.00000
     18     -38.5748      1.00000
     19     -38.4092      1.00000
     20     -38.2962      1.00000
     21     -37.4509      1.00000
     22     -37.4503      1.00000
     23     -37.4380      1.00000
     24     -37.4342      1.00000
     25     -37.4341      1.00000
     26     -37.4322      1.00000
     27     -37.4231      1.00000
     28     -37.4164      1.00000
     29     -37.4156      1.00000
     30     -37.4092      1.00000
     31     -36.9487      1.00000
     32     -36.9485      1.00000
     33     -36.9368      1.00000
     34     -36.9340      1.00000
     35     -36.9336      1.00000
     36     -36.9305      1.00000
     37     -36.9233      1.00000
     38     -36.9167      1.00000
     39     -36.9155      1.00000
     40     -36.9106      1.00000
     41     -36.7639      1.00000
     42     -36.7026      1.00000
     43     -35.7921      1.00000
     44     -35.4258      1.00000
     45     -35.4252      1.00000
     46     -35.4150      1.00000
     47     -35.4070      1.00000
     48     -35.3989      1.00000
     49     -25.4844      1.00000
     50     -25.3606      1.00000
     51     -25.2775      1.00000
     52     -25.2603      1.00000
     53     -25.2583      1.00000
     54     -25.2509      1.00000
     55     -25.2440      1.00000
     56     -25.2403      1.00000
     57     -25.1337      1.00000
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     59     -25.1247      1.00000
     60     -25.1201      1.00000
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     63     -25.0363      1.00000
     64     -25.0360      1.00000
     65     -25.0254      1.00000
     66     -25.0209      1.00000
     67     -25.0106      1.00000
     68     -25.0076      1.00000
     69     -25.0044      1.00000
     70     -24.9984      1.00000
     71     -24.9965      1.00000
     72     -24.9854      1.00000
     73     -23.1678      1.00000
     74     -23.0641      1.00000
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     77     -22.8680      1.00000
     78     -22.8609      1.00000
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     80     -22.8494      1.00000
     81     -22.7949      1.00000
     82     -22.7586      1.00000
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     84     -22.7545      1.00000
     85     -22.7515      1.00000
     86     -22.7399      1.00000
     87     -22.6532      1.00000
     88     -22.6526      1.00000
     89     -22.6439      1.00000
     90     -22.6394      1.00000
     91     -22.6215      1.00000
     92     -22.6131      1.00000
     93     -22.6129      1.00000
     94     -22.6086      1.00000
     95     -22.6036      1.00000
     96     -22.5891      1.00000
     97     -19.7432      1.00000
     98     -19.7393      1.00000
     99     -19.7237      1.00000
    100     -19.7200      1.00000
    101     -19.7174      1.00000
    102     -19.7030      1.00000
    103     -19.7019      1.00000
    104     -19.6652      1.00000
    105     -19.5908      1.00000
    106     -17.3424      1.00000
    107     -17.3303      1.00000
    108     -17.3024      1.00000
    109     -17.3014      1.00000
    110     -17.2947      1.00000
    111     -17.2927      1.00000
    112     -17.2906      1.00000
    113     -17.2860      1.00000
    114     -17.2818      1.00000
    115     -17.2557      1.00000
    116     -17.2491      1.00000
    117     -17.2480      1.00000
    118     -17.2448      1.00000
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    120     -17.2172      1.00000
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    122     -14.2406      1.00000
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    124     -14.2057      1.00000
    125     -14.1984      1.00000
    126     -14.1893      1.00000
    127     -14.1777      1.00000
    128     -14.1590      1.00000
    129     -14.1236      1.00000
    130     -14.1026      1.00000
    131     -14.1002      1.00000
    132     -14.0987      1.00000
    133     -14.0962      1.00000
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    135     -14.0582      1.00000
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    141     -13.7594      1.00000
    142     -13.7535      1.00000
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    145     -13.4625      1.00000
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    148     -11.7402      1.00000
    149     -11.5771      1.00000
    150     -11.5490      1.00000
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    152     -11.5152      1.00000
    153     -11.4609      1.00000
    154     -11.4515      1.00000
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    159     -11.2637      1.00000
    160     -11.2597      1.00000
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    162     -11.2527      1.00000
    163     -11.0747      1.00000
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    166     -10.9173      1.00000
    167     -10.8991      1.00000
    168     -10.8722      1.00000
    169     -10.8598      1.00000
    170     -10.8513      1.00000
    171     -10.8459      1.00000
    172     -10.8270      1.00000
    173     -10.8026      1.00000
    174     -10.7839      1.00000
    175     -10.5721      1.00000
    176     -10.5356      1.00000
    177     -10.4418      1.00000
    178     -10.4194      1.00000
    179     -10.4094      1.00000
    180     -10.3716      1.00000
    181     -10.3673      1.00000
    182     -10.3659      1.00000
    183     -10.3598      1.00000
    184     -10.3341      1.00000
    185     -10.3165      1.00000
    186     -10.2926      1.00000
    187      -9.8752      1.00000
    188      -9.8361      1.00000
    189      -9.8007      1.00000
    190      -9.7805      1.00000
    191      -9.7263      1.00000
    192      -9.7234      1.00000
    193      -9.7150      1.00000
    194      -9.7135      1.00000
    195      -9.6990      1.00000
    196      -9.6914      1.00000
    197      -9.6557      1.00000
    198      -9.6380      1.00000
    199      -9.6361      1.00000
    200      -9.6326      1.00000
    201      -9.6227      1.00000
    202      -9.6109      1.00000
    203      -9.6010      1.00000
    204      -9.5990      1.00000
    205      -9.5983      1.00000
    206      -9.5905      1.00000
    207      -9.5774      1.00000
    208      -9.5674      1.00000
    209      -9.5513      1.00000
    210      -9.5434      1.00000
    211      -9.5383      1.00000
    212      -9.5324      1.00000
    213      -9.5299      1.00000
    214      -9.5222      1.00000
    215      -9.5214      1.00000
    216      -9.5126      1.00000
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    219      -9.4339      1.00000
    220      -9.4121      1.00000
    221      -9.4010      1.00000
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    224      -9.3444      1.00000
    225      -9.3408      1.00000
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    242      -8.7785      1.00000
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    255      -7.2257      1.00000
    256      -7.2101      1.00000
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    259      -7.1844      1.00000
    260      -7.1754      1.00000
    261      -7.1663      1.00000
    262      -7.1376      1.00000
    263      -7.1206      1.00000
    264      -7.1135      1.00000
    265      -7.1080      1.00000
    266      -7.1002      1.00000
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    275      -6.9996      1.00000
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    280      -6.7949      1.00000
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    297      -6.3642      1.00000
    298      -6.1540      1.00000
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    300      -6.0463      1.00000
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    302      -5.9578      1.00000
    303      -5.8511      1.00000
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    305      -5.6790      1.00000
    306      -5.6728      1.00000
    307      -5.6712      1.00000
    308      -5.6577      1.00000
    309      -5.6524      1.00000
    310      -5.6290      1.00000
    311      -5.6040      1.00000
    312      -5.5940      1.00000
    313      -5.5933      1.00000
    314      -5.5829      1.00000
    315      -5.5826      1.00000
    316      -5.5727      1.00000
    317      -5.5695      1.00000
    318      -5.5672      1.00000
    319      -5.5625      1.00000
    320      -5.5575      1.00000
    321      -5.5458      1.00000
    322      -5.5355      1.00000
    323      -5.5117      1.00000
    324      -5.5059      1.00000
    325      -5.5043      1.00000
    326      -5.4934      1.00000
    327      -5.4915      1.00000
    328      -5.4808      1.00000
    329      -5.4730      1.00000
    330      -5.4433      1.00000
    331      -5.4399      1.00000
    332      -5.4320      1.00000
    333      -5.4235      1.00000
    334      -5.4102      1.00000
    335      -5.3045      1.00000
    336      -5.1531      1.00000
    337      -5.1393      1.00000
    338      -5.1340      1.00000
    339      -5.1281      1.00000
    340      -5.1084      1.00000
    341      -5.0571      1.00000
    342      -5.0323      1.00000
    343      -5.0284      1.00000
    344      -5.0164      1.00000
    345      -5.0096      1.00000
    346      -5.0062      1.00000
    347      -4.9937      1.00000
    348      -4.9884      1.00000
    349      -4.9785      1.00000
    350      -4.9778      1.00000
    351      -4.9732      1.00000
    352      -4.9559      1.00000
    353      -4.9465      1.00000
    354      -4.8752      1.00000
    355      -4.8675      1.00000
    356      -4.8574      1.00000
    357      -4.8486      1.00000
    358      -4.7591      1.00000
    359      -4.7378      1.00000
    360      -4.7198      1.00000
    361      -4.7028      1.00000
    362      -4.6904      1.00000
    363      -4.6719      1.00000
    364      -4.6694      1.00000
    365      -4.6604      1.00000
    366      -4.6328      1.00000
    367      -4.6208      1.00000
    368      -4.5994      1.00000
    369      -3.7734      1.00000
    370      -3.7677      1.00000
    371      -3.7589      1.00000
    372      -3.7495      1.00000
    373      -3.7400      1.00000
    374      -3.7264      1.00000
    375      -3.7189      1.00000
    376      -3.7078      1.00000
    377      -3.6988      1.00000
    378      -3.6928      1.00000
    379      -3.6925      1.00000
    380      -3.6760      1.00000
    381      -3.6736      1.00000
    382      -3.6700      1.00000
    383      -3.6653      1.00000
    384      -2.5431      1.00000
    385      -2.3872      1.00000
    386      -2.3530      1.00000
    387      -2.3494      1.00000
    388      -2.3290      1.00000
    389      -2.3005      1.00000
    390      -2.0548      1.00000
    391      -1.1025      0.00000
    392      -0.8666      0.00000
    393      -0.7703      0.00000
    394      -0.7620      0.00000
    395      -0.7149      0.00000
    396      -0.6783      0.00000
    397      -0.6710      0.00000
    398      -0.6557      0.00000
    399      -0.6466      0.00000
    400      -0.6404      0.00000
    401      -0.5942      0.00000
    402      -0.5284      0.00000
    403      -0.5039      0.00000
    404      -0.4780      0.00000
    405      -0.2532      0.00000
    406      -0.2477      0.00000
    407      -0.1591      0.00000
    408      -0.1567      0.00000
    409      -0.1540      0.00000
    410      -0.1382      0.00000
    411      -0.1315      0.00000
    412      -0.1077      0.00000
    413      -0.0311      0.00000
    414       0.0730      0.00000
    415       0.1892      0.00000
    416       0.2498      0.00000
    417       0.2859      0.00000
    418       0.3048      0.00000
    419       0.3470      0.00000
    420       0.4323      0.00000
    421       0.6736      0.00000
    422       0.6766      0.00000
    423       0.6867      0.00000
    424       0.6954      0.00000
    425       0.7006      0.00000
    426       0.7018      0.00000
    427       0.7060      0.00000
    428       0.7112      0.00000
    429       0.7195      0.00000
    430       0.7271      0.00000
    431       0.7330      0.00000
    432       0.7865      0.00000
    433       0.8228      0.00000
    434       1.0105      0.00000
    435       1.0176      0.00000
    436       1.0518      0.00000
    437       1.0679      0.00000
    438       1.1313      0.00000
    439       1.1444      0.00000
    440       1.3233      0.00000
    441       1.4226      0.00000
    442       1.7204      0.00000
    443       1.8199      0.00000
    444       1.9075      0.00000
    445       1.9318      0.00000
    446       2.0285      0.00000
    447       2.1439      0.00000
    448       2.1549      0.00000
    449       2.1654      0.00000
    450       2.1796      0.00000
    451       2.2621      0.00000
    452       2.3368      0.00000
    453       2.3488      0.00000
    454       2.3698      0.00000
    455       2.3876      0.00000
    456       2.4116      0.00000
    457       2.4238      0.00000
    458       2.4301      0.00000
    459       2.4423      0.00000
    460       2.4700      0.00000
    461       2.4811      0.00000
    462       2.5183      0.00000
    463       2.5253      0.00000
    464       2.5266      0.00000
    465       2.5503      0.00000
    466       2.5826      0.00000
    467       2.6603      0.00000
    468       2.6712      0.00000
    469       2.6907      0.00000
    470       2.7309      0.00000
    471       2.7704      0.00000
    472       2.7914      0.00000
    473       2.8230      0.00000
    474       2.8261      0.00000
    475       2.8456      0.00000
    476       2.8546      0.00000
    477       2.8801      0.00000
    478       2.9143      0.00000
    479       2.9182      0.00000
    480       2.9649      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
 -4.660  13.141   0.003  -0.002  -0.031  -0.005   0.004   0.064
 13.141   3.192  -0.003   0.003   0.045   0.002  -0.001  -0.029
  0.003  -0.003 -20.072  -0.001  -0.002  11.063   0.001   0.004
 -0.002   0.003  -0.001 -20.073   0.001   0.001  11.064  -0.003
 -0.031   0.045  -0.002   0.001 -20.046   0.004  -0.003  11.009
 -0.005   0.002  11.063   0.001   0.004   4.549  -0.000  -0.003
  0.004  -0.001   0.001  11.064  -0.003  -0.000   4.549   0.002
  0.064  -0.029   0.004  -0.003  11.009  -0.003   0.002   4.584
 -0.003   0.003  -0.035   0.000   0.006   0.031  -0.000  -0.004
 -0.001   0.000  -0.002   0.003   0.000   0.002  -0.002  -0.000
 -0.012   0.010  -0.002  -0.002   0.032   0.002   0.002  -0.024
  0.002  -0.002   0.000  -0.035  -0.004  -0.000   0.031   0.003
  0.020  -0.017  -0.001  -0.001  -0.055   0.002   0.001   0.042
 -0.003   0.003  -0.036   0.000   0.006   0.032  -0.000  -0.004
 -0.001   0.000  -0.002   0.003   0.000   0.002  -0.002  -0.000
 -0.012   0.010  -0.002  -0.002   0.032   0.002   0.002  -0.025
  0.002  -0.002   0.000  -0.036  -0.004  -0.000   0.032   0.003
  0.020  -0.017  -0.001  -0.001  -0.056   0.002   0.001   0.043
 pseudopotential strength for first ion, spin component:           2
 -4.660  13.141   0.003  -0.002  -0.031  -0.005   0.004   0.064
 13.141   3.192  -0.003   0.003   0.045   0.002  -0.001  -0.029
  0.003  -0.003 -20.072  -0.001  -0.002  11.063   0.001   0.004
 -0.002   0.003  -0.001 -20.073   0.001   0.001  11.065  -0.003
 -0.031   0.045  -0.002   0.001 -20.046   0.004  -0.003  11.009
 -0.005   0.002  11.063   0.001   0.004   4.549  -0.000  -0.003
  0.004  -0.001   0.001  11.065  -0.003  -0.000   4.549   0.002
  0.064  -0.029   0.004  -0.003  11.009  -0.003   0.002   4.584
 -0.003   0.003  -0.035   0.000   0.006   0.031  -0.000  -0.004
 -0.001   0.000  -0.002   0.003   0.000   0.002  -0.002  -0.000
 -0.012   0.010  -0.002  -0.002   0.032   0.002   0.002  -0.024
  0.002  -0.002   0.000  -0.035  -0.004  -0.000   0.031   0.003
  0.020  -0.017  -0.001  -0.001  -0.055   0.002   0.001   0.042
 -0.003   0.003  -0.036   0.000   0.006   0.032  -0.000  -0.004
 -0.001   0.000  -0.002   0.003   0.000   0.002  -0.002  -0.000
 -0.012   0.010  -0.002  -0.002   0.032   0.002   0.002  -0.025
  0.002  -0.002   0.000  -0.036  -0.004  -0.000   0.032   0.003
  0.020  -0.017  -0.001  -0.001  -0.056   0.002   0.001   0.043
 total augmentation occupancy for first ion, spin component:           1
  1.998  -0.023   0.000  -0.000  -0.002   0.000  -0.000  -0.001   0.023   0.002   0.092  -0.016  -0.154  -0.022  -0.002  -0.090
 -0.023   1.350   0.001  -0.000  -0.016  -0.008   0.004   0.134  -0.155   0.021  -0.494   0.099   0.950   0.092  -0.015   0.237
  0.000   0.001   2.002  -0.000   0.000  -0.042  -0.000  -0.003  -0.006  -0.000  -0.003   0.000   0.006  -0.009  -0.000   0.003
 -0.000  -0.000  -0.000   2.002  -0.000  -0.000  -0.041   0.002   0.000  -0.000   0.003  -0.005  -0.004  -0.000   0.002  -0.003
 -0.002  -0.016   0.000  -0.000   1.999  -0.003   0.002  -0.003   0.012   0.000   0.052  -0.008  -0.089  -0.010  -0.000  -0.041
  0.000  -0.008  -0.042  -0.000  -0.003   0.104  -0.000   0.005  -0.039   0.005   0.001   0.001   0.021   0.120  -0.002   0.003
 -0.000   0.004  -0.000  -0.041   0.002  -0.000   0.100  -0.003   0.002   0.007   0.008  -0.039  -0.011  -0.002  -0.013  -0.005
 -0.001   0.134  -0.003   0.002  -0.003   0.005  -0.003   0.039   0.024   0.002   0.112  -0.016  -0.194  -0.033  -0.003  -0.174
  0.023  -0.155  -0.006   0.000   0.012  -0.039   0.002   0.024   1.903  -0.296  -0.179  -0.066  -1.116  -2.250   0.325   0.251
  0.002   0.021  -0.000  -0.000   0.000   0.005   0.007   0.002  -0.296   3.300   2.422  -0.009   1.381   0.325  -3.327  -2.887
  0.092  -0.494  -0.003   0.003   0.052   0.001   0.008   0.112  -0.179   2.422   8.606  -0.412   0.215   0.251  -2.887  -9.491
 -0.016   0.099   0.000  -0.005  -0.008   0.001  -0.039  -0.016  -0.066  -0.009  -0.412   1.689   0.436   0.064   0.057   0.414
 -0.154   0.950   0.006  -0.004  -0.089   0.021  -0.011  -0.194  -1.116   1.381   0.215   0.436   8.690   1.175  -1.648  -0.507
 -0.022   0.092  -0.009  -0.000  -0.010   0.120  -0.002  -0.033  -2.250   0.325   0.251   0.064   1.175   3.524  -0.329  -0.275
 -0.002  -0.015  -0.000   0.002  -0.000  -0.002  -0.013  -0.003   0.325  -3.327  -2.887   0.057  -1.648  -0.329   4.093   3.198
 -0.090   0.237   0.003  -0.003  -0.041   0.003  -0.005  -0.174   0.251  -2.887  -9.491   0.414  -0.507  -0.275   3.198  10.932
  0.015  -0.055  -0.000  -0.010   0.007  -0.002   0.119   0.022   0.064   0.057   0.413  -2.025  -0.444  -0.063  -0.111  -0.406
  0.150  -0.531  -0.006   0.004   0.069  -0.017   0.012   0.300   1.176  -1.649  -0.506  -0.445  -9.266  -1.216   1.828   0.534
 total augmentation occupancy for first ion, spin component:           2
 -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   0.000   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  -0.000  -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   0.000  -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  -0.000   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   0.000  -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  -0.000  -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   0.000  -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
 -0.000   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  -0.000  -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  -0.000   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   0.000  -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  -0.000   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  -0.000  -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   0.000  -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  -0.000   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
  0.000   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  -0.000   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   0.000  -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  -0.000   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   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        2.329   6.155   4.211  12.696
  2        2.329   6.155   4.209  12.693
  3        2.329   6.155   4.209  12.693
  4        2.329   6.155   4.210  12.695
  5        2.329   6.155   4.210  12.694
  6        2.330   6.156   4.211  12.696
  7        2.331   6.157   4.212  12.700
  8        2.331   6.157   4.212  12.700
  9        2.329   6.155   4.211  12.695
 10        2.328   6.155   4.209  12.693
 11        2.313   6.133   3.869  12.315
 12        2.318   6.273   3.864  12.455
 13        0.638   0.049   0.000   0.686
 14        0.637   0.049   0.000   0.686
 15        0.638   0.049   0.000   0.688
 16        0.639   0.049   0.000   0.688
 17        0.638   0.049   0.000   0.688
 18        0.638   0.049   0.000   0.688
 19        0.637   0.049   0.000   0.686
 20        0.637   0.049   0.000   0.686
 21        0.637   0.048   0.000   0.686
 22        0.638   0.048   0.000   0.686
 23        0.638   0.048   0.000   0.686
 24        0.637   0.048   0.000   0.686
 25        0.637   0.048   0.000   0.685
 26        0.637   0.048   0.000   0.686
 27        0.637   0.048   0.000   0.686
 28        0.638   0.048   0.000   0.686
 29        0.638   0.048   0.000   0.686
 30        0.637   0.049   0.000   0.685
 31        0.635   0.049   0.000   0.684
 32        0.637   0.048   0.000   0.686
 33        0.638   0.048   0.000   0.686
 34        0.637   0.048   0.000   0.686
 35        0.637   0.048   0.000   0.686
 36        0.636   0.048   0.000   0.684
 37        0.637   0.045   0.000   0.682
 38        0.641   0.043   0.000   0.685
 39        0.641   0.043   0.000   0.684
 40        0.641   0.043   0.000   0.684
 41        0.861   1.696   0.000   2.557
 42        0.860   1.696   0.000   2.557
 43        0.863   1.705   0.000   2.568
 44        0.863   1.705   0.000   2.568
 45        0.863   1.704   0.000   2.567
 46        0.863   1.705   0.000   2.568
 47        0.861   1.696   0.000   2.557
 48        0.861   1.696   0.000   2.556
 49        0.863   1.705   0.000   2.568
 50        0.863   1.705   0.000   2.568
 51        0.862   1.703   0.000   2.565
 52        0.862   1.703   0.000   2.565
 53        0.860   1.696   0.000   2.556
 54        0.860   1.695   0.000   2.556
 55        0.862   1.703   0.000   2.565
 56        0.862   1.702   0.000   2.565
 57        0.861   1.696   0.000   2.557
 58        0.861   1.697   0.000   2.558
 59        0.860   1.700   0.000   2.561
 60        0.856   1.692   0.000   2.548
 61        0.863   1.705   0.000   2.568
 62        0.863   1.705   0.000   2.568
 63        0.857   1.696   0.000   2.553
 64        0.858   1.696   0.000   2.554
 65        0.864   1.784   0.000   2.648
 66        0.864   1.784   0.000   2.648
 67        0.868   1.799   0.000   2.666
 68        0.868   1.799   0.000   2.666
 69        0.868   1.798   0.000   2.666
 70        0.868   1.799   0.000   2.667
 71        0.864   1.784   0.000   2.648
 72        0.864   1.783   0.000   2.647
 73        0.868   1.799   0.000   2.666
 74        0.868   1.799   0.000   2.667
 75        0.866   1.791   0.000   2.657
 76        0.866   1.791   0.000   2.657
 77        0.864   1.782   0.000   2.646
 78        0.864   1.783   0.000   2.647
 79        0.866   1.791   0.000   2.657
 80        0.866   1.791   0.000   2.657
 81        0.864   1.786   0.000   2.650
 82        0.864   1.785   0.000   2.649
 83        0.864   1.781   0.000   2.644
 84        0.863   1.782   0.000   2.644
 85        0.868   1.799   0.000   2.667
 86        0.868   1.799   0.000   2.667
 87        0.863   1.781   0.000   2.644
 88        0.863   1.780   0.000   2.643
 89        0.874   1.761   0.000   2.635
 90        0.874   1.761   0.000   2.635
 91        0.877   1.771   0.000   2.648
 92        0.877   1.772   0.000   2.649
 93        0.877   1.771   0.000   2.648
 94        0.877   1.772   0.000   2.649
 95        0.874   1.761   0.000   2.635
 96        0.874   1.761   0.000   2.635
 97        0.873   1.764   0.000   2.637
 98        0.873   1.764   0.000   2.637
 99        0.873   1.764   0.000   2.637
100        0.873   1.764   0.000   2.637
101        0.872   1.758   0.000   2.629
102        0.872   1.759   0.000   2.631
103        0.873   1.764   0.000   2.637
104        0.873   1.764   0.000   2.637
105        0.873   1.760   0.000   2.633
106        0.872   1.759   0.000   2.631
107        0.873   1.758   0.000   2.631
108        0.871   1.759   0.000   2.630
109        0.873   1.765   0.000   2.637
110        0.873   1.765   0.000   2.637
111        0.872   1.759   0.000   2.631
112        0.872   1.758   0.000   2.630
113        0.841   1.807   0.000   2.648
114        1.571   3.560   0.000   5.131
115        1.571   3.559   0.000   5.130
116        1.571   3.565   0.000   5.136
117        1.571   3.565   0.000   5.137
118        1.571   3.565   0.000   5.136
119        1.571   3.565   0.000   5.136
120        1.571   3.559   0.000   5.130
121        1.571   3.559   0.000   5.130
122        1.571   3.561   0.000   5.133
123        1.572   3.562   0.000   5.133
124        1.571   3.562   0.000   5.133
125        1.571   3.562   0.000   5.133
126        1.571   3.557   0.000   5.128
127        1.571   3.558   0.000   5.129
128        1.571   3.562   0.000   5.133
129        1.571   3.562   0.000   5.133
130        1.571   3.558   0.000   5.129
131        1.571   3.559   0.000   5.129
132        1.570   3.563   0.000   5.133
133        1.576   3.555   0.000   5.131
134        1.572   3.562   0.000   5.133
135        1.572   3.562   0.000   5.133
136        1.570   3.566   0.000   5.136
137        1.571   3.564   0.000   5.135
138        1.571   3.562   0.000   5.133
139        1.572   3.562   0.000   5.133
140        1.571   3.558   0.000   5.129
141        1.571   3.558   0.000   5.129
142        1.572   3.562   0.000   5.133
143        1.572   3.561   0.000   5.133
144        1.571   3.558   0.000   5.129
145        1.571   3.558   0.000   5.129
146        1.571   3.562   0.000   5.134
147        1.571   3.562   0.000   5.133
148        1.571   3.560   0.000   5.131
149        1.571   3.560   0.000   5.130
150        1.570   3.567   0.000   5.137
151        1.570   3.565   0.000   5.136
152        1.571   3.565   0.000   5.136
153        1.571   3.565   0.000   5.137
154        1.571   3.562   0.000   5.134
155        1.571   3.562   0.000   5.134
156        1.571   3.565   0.000   5.136
157        1.571   3.565   0.000   5.136
158        1.569   3.570   0.000   5.139
159        1.570   3.565   0.000   5.135
160        1.571   3.559   0.000   5.130
161        1.571   3.559   0.000   5.130
162        1.608   3.341   0.000   4.949
------------------------------------------------
tot      186.040 377.486  49.838 613.363
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000  -0.000  -0.000
  2        0.000  -0.000  -0.000  -0.000
  3        0.000  -0.000  -0.000  -0.000
  4       -0.000  -0.000  -0.000  -0.000
  5        0.000  -0.000  -0.000  -0.000
  6       -0.000  -0.000  -0.000  -0.000
  7        0.000   0.000   0.000   0.000
  8        0.000   0.000   0.000   0.000
  9       -0.000  -0.000  -0.000  -0.000
 10        0.000  -0.000  -0.000  -0.000
 11        0.029   0.013   1.732   1.775
 12       -0.003   0.002  -0.269  -0.270
 13       -0.000   0.000   0.000  -0.000
 14       -0.000   0.000   0.000  -0.000
 15        0.000  -0.000   0.000   0.000
 16        0.000  -0.000   0.000   0.000
 17        0.000  -0.000   0.000   0.000
 18        0.000  -0.000   0.000   0.000
 19       -0.000   0.000   0.000  -0.000
 20       -0.000   0.000   0.000  -0.000
 21        0.000  -0.000   0.000   0.000
 22        0.000  -0.000   0.000   0.000
 23        0.000  -0.000   0.000   0.000
 24        0.000  -0.000   0.000   0.000
 25       -0.000   0.000   0.000  -0.000
 26       -0.000   0.000   0.000   0.000
 27        0.000  -0.000   0.000   0.000
 28        0.000  -0.000   0.000   0.000
 29       -0.000   0.000   0.000   0.000
 30       -0.000   0.000   0.000  -0.000
 31       -0.000   0.000   0.000  -0.000
 32       -0.000   0.000   0.000   0.000
 33        0.000  -0.000   0.000   0.000
 34        0.000  -0.000   0.000   0.000
 35        0.000   0.000   0.000   0.000
 36       -0.000   0.000   0.000  -0.000
 37        0.000   0.000   0.000   0.000
 38        0.000   0.000   0.000   0.000
 39        0.000   0.000   0.000   0.000
 40       -0.000   0.000   0.000  -0.000
 41        0.000   0.000   0.000   0.000
 42        0.000   0.000   0.000   0.000
 43       -0.000  -0.000   0.000  -0.000
 44       -0.000  -0.000   0.000  -0.000
 45       -0.000  -0.000   0.000  -0.000
 46       -0.000  -0.000   0.000  -0.000
 47        0.000   0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49       -0.000  -0.000   0.000  -0.000
 50       -0.000  -0.000   0.000  -0.000
 51       -0.000  -0.000   0.000  -0.000
 52       -0.000  -0.000   0.000  -0.000
 53        0.000   0.000   0.000   0.000
 54        0.000   0.000   0.000   0.000
 55       -0.000  -0.000   0.000  -0.000
 56       -0.000  -0.000   0.000  -0.000
 57        0.000   0.000   0.000   0.000
 58        0.000   0.000   0.000   0.000
 59        0.002   0.008   0.000   0.010
 60        0.004   0.010   0.000   0.014
 61       -0.000  -0.000   0.000  -0.000
 62       -0.000  -0.000   0.000  -0.000
 63        0.003   0.008   0.000   0.011
 64        0.003   0.009   0.000   0.012
 65       -0.000  -0.000   0.000  -0.000
 66       -0.000  -0.000   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  -0.001   0.000  -0.001
 73        0.000   0.000   0.000   0.000
 74        0.000   0.000   0.000   0.000
 75        0.000   0.000   0.000   0.000
 76        0.000   0.000   0.000   0.000
 77       -0.000  -0.000   0.000  -0.000
 78       -0.000  -0.000   0.000  -0.000
 79        0.000   0.000   0.000   0.000
 80        0.000   0.000   0.000   0.000
 81       -0.000  -0.000   0.000  -0.000
 82       -0.000  -0.001   0.000  -0.001
 83       -0.000  -0.001   0.000  -0.001
 84       -0.000  -0.002   0.000  -0.002
 85        0.000   0.000   0.000   0.000
 86        0.000   0.000   0.000   0.000
 87       -0.000  -0.001   0.000  -0.001
 88       -0.000  -0.001   0.000  -0.001
 89        0.000   0.001   0.000   0.001
 90        0.000   0.002   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  -0.000   0.000  -0.000
 94       -0.000  -0.000   0.000  -0.000
 95        0.000   0.001   0.000   0.001
 96        0.000   0.001   0.000   0.001
 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   0.002   0.000   0.002
102        0.000   0.001   0.000   0.001
103       -0.000  -0.000   0.000  -0.000
104       -0.000  -0.000   0.000  -0.000
105        0.000   0.001   0.000   0.001
106        0.000   0.002   0.000   0.002
107        0.000   0.001   0.000   0.001
108        0.000   0.001   0.000   0.001
109       -0.000  -0.000   0.000  -0.000
110       -0.000  -0.000   0.000  -0.000
111        0.000   0.001   0.000   0.001
112        0.000   0.002   0.000   0.002
113        0.000   0.000   0.000   0.000
114       -0.000   0.000   0.000   0.000
115       -0.000  -0.000   0.000  -0.000
116        0.000   0.000   0.000   0.000
117        0.000   0.000   0.000   0.000
118        0.000   0.000   0.000   0.000
119        0.000   0.000   0.000   0.000
120       -0.000  -0.000   0.000  -0.000
121       -0.000  -0.000   0.000  -0.000
122        0.000   0.000   0.000   0.000
123        0.000   0.000   0.000   0.000
124        0.000   0.000   0.000   0.000
125       -0.000   0.000   0.000   0.000
126       -0.000  -0.000   0.000  -0.000
127       -0.000  -0.000   0.000  -0.000
128        0.000   0.000   0.000   0.000
129       -0.000   0.000   0.000   0.000
130       -0.000  -0.000   0.000  -0.000
131        0.000  -0.000   0.000  -0.000
132       -0.000   0.002   0.000   0.002
133        0.000   0.007   0.000   0.007
134        0.000   0.000   0.000   0.000
135        0.000   0.000   0.000   0.000
136       -0.000   0.005   0.000   0.004
137        0.000   0.010   0.000   0.010
138        0.000   0.000   0.000   0.000
139        0.000   0.000   0.000   0.000
140       -0.000  -0.000   0.000  -0.000
141       -0.000  -0.000   0.000  -0.000
142        0.000   0.000   0.000   0.000
143        0.000   0.000   0.000   0.000
144        0.000  -0.000   0.000  -0.000
145       -0.000  -0.000   0.000  -0.000
146       -0.000   0.000   0.000   0.000
147       -0.000   0.000   0.000   0.000
148       -0.000  -0.000   0.000  -0.000
149       -0.000  -0.000   0.000  -0.000
150        0.000   0.009   0.000   0.009
151       -0.000   0.004   0.000   0.004
152        0.000   0.000   0.000   0.000
153        0.000   0.000   0.000   0.000
154        0.000   0.000   0.000   0.000
155       -0.000   0.000   0.000   0.000
156        0.000   0.000   0.000   0.000
157        0.000   0.000   0.000   0.000
158        0.000   0.004   0.000   0.004
159       -0.000   0.010   0.000   0.010
160       -0.000   0.000   0.000   0.000
161       -0.000  -0.000   0.000  -0.000
162        0.001   0.071   0.000   0.072
------------------------------------------------
tot        0.039   0.180   1.462   1.681
 
    FORLOC:  cpu time    0.1816: real time    0.1816
    FORNL :  cpu time    7.2021: real time    7.2108
    STRESS:  cpu time    8.9185: real time    8.9471
    FORCOR:  cpu time    0.8574: real time    0.8592
    OFIELD:  cpu time    0.0015: real time    0.0016

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)  -10.69211

 E6    (eV) :    -7.1485
 E8    (eV) :    -3.5436
 % E8        : 33.14
    FORVDW:  cpu time    1.3544: real time    1.5780

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   671.94603   671.94603   671.94603
  Ewald   12699.39438 10956.08214 11597.21482  1245.59009  -201.56558  -559.95145
  Hartree 28670.10785 27115.08007 27591.37339  1090.78090  -186.29792  -488.40860
  E(xc)   -3460.84060 -3461.26356 -3460.46017     0.32410     0.12119     0.02542
  Local  -51769.65201-48465.44628-49586.22924 -2336.75766   385.95915  1052.26862
  n-local -1841.57711 -1838.70278 -1836.72551     0.62634     1.39711     0.54167
  augment   709.71778   707.77982   707.76481    -0.15739    -0.23824     0.07697
  Kinetic 14328.99853 14327.57392 14318.41934    -5.08768     0.57699    -4.80845
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -4.59196    -4.38288    -4.42311    -0.12246     0.00987     0.01457
  -------------------------------------------------------------------------------------
  Total       3.50289     8.66649    -1.11964    -4.80377    -0.03744    -0.24124
  in kB       1.12626     2.78648    -0.35999    -1.54453    -0.01204    -0.07756
  external pressure =        1.18 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     4983.07
      direct lattice vectors                 reciprocal lattice vectors
    19.319000000  0.000000000  0.000000000     0.051762514 -0.032782490 -0.020170008
    10.342779854 16.330921629  0.000000000     0.000000000  0.061233531 -0.020279786
     9.467350341  5.230892804 15.794349844     0.000000000  0.000000000  0.063313781

  length of vectors
    19.319000000 19.330600000 19.143000000     0.064504873  0.064504380  0.063313781


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.117E+04 -.692E+02 0.488E+02   -.117E+04 0.691E+02 -.488E+02   -.246E+01 0.108E+00 0.439E-02
   -.115E+04 0.702E+02 -.608E+02   0.115E+04 -.701E+02 0.607E+02   0.248E+01 -.902E-01 0.887E-01
   -.404E+02 0.639E+03 -.930E+03   0.404E+02 -.637E+03 0.928E+03   -.147E-01 -.145E+01 0.201E+01
   0.298E+02 -.719E+03 0.948E+03   -.298E+02 0.718E+03 -.946E+03   0.221E-01 0.147E+01 -.197E+01
   0.516E+03 -.376E+03 -.927E+03   -.515E+03 0.375E+03 0.925E+03   -.128E+01 0.756E+00 0.200E+01
   -.596E+03 0.408E+03 0.949E+03   0.595E+03 -.407E+03 -.947E+03   0.123E+01 -.787E+00 -.199E+01
   0.561E+03 -.103E+04 -.516E+01   -.559E+03 0.102E+04 0.515E+01   -.120E+01 0.218E+01 0.984E-02
   -.570E+03 0.102E+04 -.837E+01   0.569E+03 -.102E+04 0.836E+01   0.120E+01 -.218E+01 0.163E-01
   0.570E+03 0.102E+04 0.479E+02   -.569E+03 -.102E+04 -.479E+02   -.124E+01 -.213E+01 -.264E-01
   -.557E+03 -.101E+04 -.613E+02   0.556E+03 0.101E+04 0.612E+02   0.124E+01 0.215E+01 0.522E-01
   0.583E+03 0.305E+03 0.932E+03   -.581E+03 -.303E+03 -.927E+03   -.204E+01 -.195E+01 -.496E+01
   -.346E+03 -.122E+03 -.572E+03   0.344E+03 0.124E+03 0.574E+03   0.141E+01 -.159E+01 -.212E+01
   0.721E+02 -.295E+02 -.341E+02   -.773E+02 0.304E+02 0.370E+02   0.520E+01 -.826E+00 -.288E+01
   -.732E+02 0.303E+02 0.351E+02   0.784E+02 -.310E+02 -.380E+02   -.522E+01 0.789E+00 0.286E+01
   -.704E+02 -.386E+02 -.232E+02   0.757E+02 0.415E+02 0.231E+02   -.529E+01 -.292E+01 0.742E-01
   0.711E+02 0.391E+02 0.227E+02   -.764E+02 -.420E+02 -.226E+02   0.529E+01 0.291E+01 -.639E-01
   -.774E+01 -.406E+01 0.840E+02   0.970E+01 0.514E+01 -.896E+02   -.196E+01 -.108E+01 0.561E+01
   0.306E+01 0.151E+01 -.815E+02   -.504E+01 -.260E+01 0.871E+02   0.198E+01 0.108E+01 -.560E+01
   0.145E+02 0.761E+02 -.343E+02   -.167E+02 -.809E+02 0.372E+02   0.215E+01 0.480E+01 -.290E+01
   -.125E+02 -.784E+02 0.347E+02   0.146E+02 0.833E+02 -.375E+02   -.206E+01 -.488E+01 0.284E+01
   0.642E+02 -.506E+02 -.343E+02   -.675E+02 0.548E+02 0.372E+02   0.325E+01 -.412E+01 -.289E+01
   -.667E+02 0.515E+02 0.344E+02   0.699E+02 -.557E+02 -.373E+02   -.324E+01 0.413E+01 0.289E+01
   0.749E+02 -.463E+02 -.186E+02   -.801E+02 0.494E+02 0.183E+02   0.513E+01 -.308E+01 0.247E+00
   -.747E+02 0.462E+02 0.180E+02   0.799E+02 -.493E+02 -.177E+02   -.513E+01 0.309E+01 -.241E+00
   -.652E+02 -.396E+02 -.371E+02   0.687E+02 0.436E+02 0.400E+02   -.353E+01 -.390E+01 -.288E+01
   0.685E+02 0.444E+02 0.385E+02   -.720E+02 -.483E+02 -.415E+02   0.352E+01 0.388E+01 0.290E+01
   -.845E+01 0.818E+02 -.343E+02   0.102E+02 -.867E+02 0.372E+02   -.174E+01 0.495E+01 -.289E+01
   0.772E+01 -.840E+02 0.345E+02   -.946E+01 0.889E+02 -.374E+02   0.173E+01 -.495E+01 0.290E+01
   0.144E+01 0.841E+01 0.888E+02   -.144E+01 -.104E+02 -.945E+02   -.964E-02 0.195E+01 0.566E+01
   -.470E+01 0.146E+01 -.797E+02   0.468E+01 0.524E+00 0.854E+02   0.188E-01 -.198E+01 -.566E+01
   -.677E+02 -.329E+02 -.373E+02   0.729E+02 0.338E+02 0.402E+02   -.523E+01 -.832E+00 -.285E+01
   0.747E+02 0.344E+02 0.384E+02   -.799E+02 -.353E+02 -.413E+02   0.516E+01 0.881E+00 0.291E+01
   0.845E+00 0.881E+02 -.185E+02   -.981E+00 -.941E+02 0.183E+02   0.136E+00 0.598E+01 0.247E+00
   -.971E+00 -.877E+02 0.178E+02   0.112E+01 0.937E+02 -.176E+02   -.146E+00 -.598E+01 -.248E+00
   0.782E+01 -.259E+01 0.890E+02   -.947E+01 0.364E+01 -.947E+02   0.164E+01 -.105E+01 0.566E+01
   -.323E+01 -.381E+01 -.805E+02   0.492E+01 0.269E+01 0.862E+02   -.169E+01 0.111E+01 -.565E+01
   0.669E+01 -.809E+01 -.767E+02   -.116E+02 0.676E+01 0.791E+02   0.494E+01 0.135E+01 -.233E+01
   -.135E+02 -.156E+02 0.126E+02   0.130E+02 0.161E+02 -.180E+02   0.584E+00 -.498E+00 0.544E+01
   -.348E+02 0.262E+02 -.633E+02   0.385E+02 -.301E+02 0.643E+02   -.368E+01 0.393E+01 -.109E+01
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 -----------------------------------------------------------------------------------------------
   0.845E+01 0.158E+02 0.349E+02   0.210E-11 -.171E-12 -.796E-12   -.845E+01 -.158E+02 -.349E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     28.16371     10.85596      7.84513        -0.002361     -0.000477     -0.000817
     10.94727     10.70628      7.94716        -0.000557     -0.000643      0.000790
     20.03369     15.69421      0.84794         0.000579     -0.000737      0.001726
     19.08208      5.85849     14.95442        -0.000255     -0.000868     -0.001309
     23.94988      8.53158      0.84546        -0.000834     -0.000016      0.001444
     15.13273     13.02404     14.95481        -0.002789     -0.000461     -0.001051
     23.54049      3.53854      7.89884         0.000447      0.000505      0.001522
     15.58356     18.02025      7.90247        -0.001032     -0.001287     -0.000467
     24.23312     18.02047      7.84557        -0.000061     -0.000105     -0.001764
     14.89147      3.54424      7.94730         0.000125      0.000500      0.001794
     23.62921     13.06165     14.76015        -0.002669     -0.002050     -0.002395
     15.54734      8.51471      1.15374         0.002645      0.001291      0.003824
      7.85309      9.76084      3.66292        -0.007658     -0.007090      0.005356
     31.23799     11.80412     12.14182         0.000573      0.006731     -0.004116
     11.74360      6.48037      8.49696         0.004992      0.003626      0.001756
     27.37792     15.08503      7.29472        -0.008280     -0.004007     -0.002154
      6.77576      3.73374      0.21602        -0.001072     -0.000509     -0.005792
     32.33761     17.82697     15.58331        -0.002840     -0.001187      0.008689
     12.44122      1.44370      3.65855        -0.007306      0.000255      0.004708
     26.67601     20.11795     12.14935         0.006738     -0.005595     -0.002181
     23.93928      5.00959      3.72030        -0.003071      0.003344      0.003278
     34.49810     16.54860     12.08293         0.000976     -0.004667     -0.002052
     26.75663      6.57046      8.42248        -0.005162      0.002123     -0.000738
     12.36472     14.98799      7.37104         0.002626     -0.002194      0.000774
     14.81187      5.04588      3.64913         0.001770      0.007060      0.002943
     24.35401     16.48576     12.12068        -0.001123     -0.010587     -0.004545
     17.04342     17.56016      3.72019         0.002322     -0.004530      0.003867
     22.08164      4.00138     12.08004        -0.001445      0.003376     -0.001765
     10.01109      8.61906      0.10946         0.000026     -0.007056     -0.007268
     29.06276     12.93527     15.68733        -0.003041      0.005180      0.005850
     12.16803      9.78051      3.66010         0.003518     -0.001955      0.003887
     26.92693     11.75240     12.12432        -0.008963      0.002999     -0.004058
      9.52010      2.79169      8.42207        -0.000254     -0.005326     -0.000537
     29.60682     18.77019      7.37343        -0.000488      0.005200      0.001036
     12.66279      3.86031      0.09583        -0.005055      0.004008     -0.006876
     26.51395     17.64252     15.67709         0.005583     -0.006057      0.006988
     18.19797     10.07924      2.11464         0.025465      0.013906      0.004924
     19.04616     10.44271      0.57892         0.002076      0.003707     -0.004051
     19.89606      9.55932      1.88214         0.015454      0.007998     -0.012633
     19.50789     11.29643      2.08188         0.023575      0.008467     -0.015466
      9.98355     10.21001      5.23921        -0.003169     -0.004299     -0.005991
     29.11827     11.34731     10.55510        -0.000367      0.005482      0.011078
      9.67411      8.13711      8.37227        -0.001891     -0.010395      0.002866
     29.44231     13.42490      7.42134        -0.001346      0.009984     -0.005205
      7.73835      1.46575      1.20490        -0.011527      0.006313      0.004580
     31.38112     20.09364     14.59584         0.005538     -0.002507     -0.001651
     11.50676      1.62938      1.14203         0.005013      0.006726      0.009504
     27.62174     19.91342     14.65652        -0.004292     -0.005634     -0.009248
      5.37213      5.75925      1.20483        -0.003779     -0.012345      0.008472
     33.72895     15.79748     14.59567        -0.003155      0.005346      0.000040
      7.06597      3.90184      8.34033        -0.003302      0.003591      0.004096
     32.05855     17.65718      7.45783        -0.000040     -0.003424     -0.003836
     13.96843      2.99353      5.23491        -0.007799     -0.001944     -0.010658
     25.16392     18.56409     10.55637         0.007247     -0.001520      0.011760
      5.21934      2.87808      5.25577        -0.003307     -0.003861      0.000221
     33.90577     18.68206     10.54662         0.002144      0.003688      0.002436
      7.51235      8.85790      1.14896         0.007608      0.001420      0.008402
     31.56813     12.70059     14.65435        -0.009188     -0.001699     -0.008144
     12.50794      8.93290      1.11485        -0.008329      0.001132      0.006894
     26.57355     12.59657     14.67410        -0.001295     -0.001990     -0.004746
     12.03870      3.84551      8.36992        -0.008414      0.007195      0.004736
     27.08609     17.71902      7.42364         0.004302     -0.007122     -0.003605
     14.27691      5.78492      1.09211        -0.006941     -0.008104     -0.004708
     24.89330     15.71841     14.65783         0.002705      0.001770     -0.008344
     10.00735      9.82939      3.81139         0.002930     -0.002915      0.003258
     29.08541     11.72267     11.98449        -0.002197      0.002808     -0.005858
      9.59727      6.67828      8.48715        -0.008060      0.003645      0.003066
     29.52337     14.88360      7.30652         0.004777     -0.006475     -0.001950
      6.80533      2.36919      1.88426         0.000853     -0.011208      0.004871
     32.31632     19.19307     13.91650        -0.002173      0.007567     -0.000818
     12.46355      2.54429      1.80021        -0.002917      0.001629      0.002023
     26.67932     18.98887     13.99106         0.008977      0.001420     -0.004468
      5.63840      4.48819      1.88421        -0.010907      0.006550      0.004826
     33.47669     17.07146     13.91735         0.003396     -0.004992      0.000593
      8.34734      4.60848      8.45726         0.007848      0.003578     -0.001530
     30.77658     16.95143      7.33838        -0.001047     -0.003320      0.001957
     13.67129      3.21372      3.80270        -0.004234     -0.001542      0.003114
     25.47183     18.33233     11.98440         0.005922     -0.001005     -0.008219
      5.58651      3.07883      3.84861         0.005793      0.001114     -0.008801
     33.53756     18.48204     11.95409        -0.003672     -0.001058      0.000920
      8.79451      9.17133      1.81060        -0.004513     -0.007429     -0.002378
     30.28621     12.38568     13.99161        -0.003178      0.001169     -0.004850
     11.22189      9.20520      1.80273         0.005400     -0.004709     -0.005564
     27.85737     12.33432     13.99092        -0.003910      0.004017     -0.004299
     10.76476      4.56011      8.48626         0.000280     -0.006914      0.001631
     28.35951     17.00362      7.30773        -0.003435      0.010955     -0.002436
     13.81754      4.56265      1.78648        -0.005981      0.001791     -0.004864
     25.35791     16.95020     13.98127         0.002350     -0.004306      0.004802
      8.79566      9.61283      3.14024         0.013551     -0.007094     -0.007340
     30.29222     11.94544     12.66087        -0.007151      0.008052      0.010781
     10.79192      5.95587      8.50926        -0.009635     -0.007746     -0.000343
     28.33023     15.60811      7.28393         0.013946      0.006887     -0.000134
      6.42394      3.53999      1.22581        -0.002108     -0.002718      0.007695
     32.69330     18.02136     14.57512         0.006429      0.001511     -0.014491
     12.83189      2.31228      3.13254         0.002213      0.015712     -0.004836
     26.30110     19.23525     12.66358         0.001844     -0.009110      0.002637
      5.21132      4.26108      3.19660         0.006745     -0.010185     -0.008430
     33.90843     17.29843     12.60633        -0.007437      0.009726      0.008954
      8.36896      6.00959      8.46604         0.012305     -0.008090      0.002663
     30.75306     15.55024      7.32830        -0.012709      0.005770     -0.001037
     14.16985      4.33806      3.12758        -0.011327     -0.010333     -0.000409
     24.99342     17.19188     12.64691         0.014096      0.010057      0.004419
      6.38489      2.12933      3.19673        -0.007004      0.013568     -0.007947
     32.73928     19.43258     12.60477         0.003947     -0.010635      0.009512
     10.00954      8.97193      1.13884         0.003121      0.004754      0.023514
     29.06823     12.57786     14.65927         0.002710      0.000930     -0.015003
     11.22300      9.62738      3.14151        -0.013900     -0.008460     -0.006970
     27.86564     11.91369     12.65091         0.014222      0.006278      0.007337
      9.54347      3.87860      8.46576        -0.000150      0.014543      0.001501
     29.58169     17.68332      7.32946        -0.002108     -0.014638     -0.001762
     12.95857      3.66984      1.12566         0.002953     -0.001594      0.020404
     26.20888     17.84415     14.65159        -0.000933     -0.003364     -0.018240
     19.16107     10.34373      1.66479         0.014258      0.006925     -0.003709
     28.16469     10.43387      5.80960        -0.004750     -0.005267      0.003034
     30.25759     11.12824      9.98762         0.001680      0.004837     -0.003105
     28.27357     12.87436      7.44832        -0.003527      0.001561     -0.004660
     10.84154      8.68952      8.34572         0.003166      0.001021      0.004788
     30.99111     19.78768     15.78887         0.003454      0.001592      0.004197
      8.12834      1.76983      0.01105        -0.004416     -0.000269     -0.004308
     21.45869     16.90096      1.76908        -0.005861      0.001566      0.003007
     28.00481     20.97811     14.03261         0.004086     -0.003109     -0.002339
     24.05869      6.70285      1.81481        -0.005256     -0.001193      0.001323
     15.03616     14.85007     13.98488         0.003191     -0.000060     -0.000838
     25.29092      4.58285      8.26384        -0.002006      0.004012      0.001120
     13.83335     16.97614      7.53568         0.000692     -0.004543      0.001966
     14.61702      3.88554      5.90469        -0.000798      0.007169      0.003423
     24.51188     17.67418      9.88605         0.000990     -0.006951     -0.002599
     23.15858      3.41109      9.93047        -0.003742      0.002389      0.001548
     15.96664     18.14902      5.87140         0.002720     -0.005247      0.000807
     22.10285      8.00566      0.03404        -0.002280      0.005992      0.005316
     16.97843     13.55131     15.76946        -0.000309     -0.006137     -0.001361
     25.46412     12.44219     14.03088        -0.002818     -0.001817     -0.003053
     13.59098      9.08934      1.76996         0.003819      0.002365      0.002729
     16.72821      2.67018      7.55902         0.002425      0.001969     -0.003973
     22.39664     18.89403      8.23503        -0.001758     -0.002518      0.003524
     23.31660     11.26066     15.69090        -0.002811     -0.000290     -0.002947
     15.84459     10.23612      0.05308         0.002484     -0.002256      0.005089
     27.91807      8.83619      8.23694        -0.004085     -0.000018      0.004213
     11.19674     12.72384      7.55654         0.001757      0.000314     -0.003396
     28.01795     11.27577      9.88405        -0.006319      0.004211     -0.003412
     11.08466     10.28251      5.90785         0.002360     -0.004549      0.000937
     20.57265      4.79797     13.98406         0.004733      0.001946      0.001058
     18.54425     16.76023      1.81616        -0.003639     -0.003917      0.001264
     20.51620      7.14342     15.76319        -0.005960      0.004378     -0.004091
     18.60870     14.40375      0.03732         0.005273     -0.005576      0.004426
     23.85684      3.78766      5.86792        -0.003344      0.005161      0.001523
     15.26779     17.77216      9.93442         0.000970     -0.005513      0.000759
     25.72494      9.09500      1.77172        -0.001149     -0.006108      0.002249
     32.67401     12.46379     14.03023         0.001260      0.003020     -0.003803
     15.04878      6.60448      1.71598         0.004995      0.004893      0.007167
     24.10004     14.91500     14.02660        -0.002591     -0.002837     -0.001723
     33.25423     15.62983     15.78539        -0.000530      0.003807      0.004576
      5.83943      5.92705      0.01202        -0.002147     -0.003350     -0.007945
     21.72412      2.61507      7.53203        -0.002942      0.004980      0.001426
     17.40047     18.94400      8.26752         0.002791     -0.007450      0.000948
     25.99408     17.02875      7.45077        -0.001082     -0.000579     -0.005255
     13.13049      4.53561      8.34211         0.001159      0.002437      0.004957
     17.13115      7.78722      0.10242         0.000462      0.003759      0.007298
     21.94172     13.74226     15.68268        -0.002866      0.000645     -0.004341
     23.88353     18.24722      5.80607        -0.004533      0.003278      0.000627
     15.24330      3.31356      9.98793         0.004740     -0.002567     -0.000813
     15.96625      9.17920      2.68303         0.002543      0.003022      0.002805
 -----------------------------------------------------------------------------------
    total drift:                                0.003165      0.001386      0.000802


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1254.43856776 eV

  energy  without entropy=    -1254.43856776  energy(sigma->0) =    -1254.43856776
 


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


    POTLOK:  cpu time    0.8709: real time    0.8716


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


 stress matrix after NEB project (eV)
      3.50289     -4.80377     -0.24124
     -4.80377      8.66649     -0.03744
     -0.24124     -0.03744     -1.11964
  FORCES: max atom, RMS     0.029439    0.010097
  FORCE total and by dimension    0.128516    0.025465
  Stress total and by dimension   11.614790    8.666486
 writing wavefunctions
     LOOP+:  cpu time   99.9613: real time  100.4775
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        2.329   6.155   4.211  12.696
  2        2.329   6.155   4.209  12.693
  3        2.329   6.155   4.209  12.693
  4        2.329   6.155   4.210  12.695
  5        2.329   6.155   4.210  12.694
  6        2.330   6.156   4.211  12.696
  7        2.331   6.157   4.212  12.700
  8        2.331   6.157   4.212  12.700
  9        2.329   6.155   4.211  12.695
 10        2.328   6.155   4.209  12.693
 11        2.313   6.133   3.869  12.315
 12        2.318   6.273   3.864  12.455
 13        0.638   0.049   0.000   0.686
 14        0.637   0.049   0.000   0.686
 15        0.638   0.049   0.000   0.688
 16        0.639   0.049   0.000   0.688
 17        0.638   0.049   0.000   0.688
 18        0.638   0.049   0.000   0.688
 19        0.637   0.049   0.000   0.686
 20        0.637   0.049   0.000   0.686
 21        0.637   0.048   0.000   0.686
 22        0.638   0.048   0.000   0.686
 23        0.638   0.048   0.000   0.686
 24        0.637   0.048   0.000   0.686
 25        0.637   0.048   0.000   0.685
 26        0.637   0.048   0.000   0.686
 27        0.637   0.048   0.000   0.686
 28        0.638   0.048   0.000   0.686
 29        0.638   0.048   0.000   0.686
 30        0.637   0.049   0.000   0.685
 31        0.635   0.049   0.000   0.684
 32        0.637   0.048   0.000   0.686
 33        0.638   0.048   0.000   0.686
 34        0.637   0.048   0.000   0.686
 35        0.637   0.048   0.000   0.686
 36        0.636   0.048   0.000   0.684
 37        0.637   0.045   0.000   0.682
 38        0.641   0.043   0.000   0.685
 39        0.641   0.043   0.000   0.684
 40        0.641   0.043   0.000   0.684
 41        0.861   1.696   0.000   2.557
 42        0.860   1.696   0.000   2.557
 43        0.863   1.705   0.000   2.568
 44        0.863   1.705   0.000   2.568
 45        0.863   1.704   0.000   2.567
 46        0.863   1.705   0.000   2.568
 47        0.861   1.696   0.000   2.557
 48        0.861   1.696   0.000   2.556
 49        0.863   1.705   0.000   2.568
 50        0.863   1.705   0.000   2.568
 51        0.862   1.703   0.000   2.565
 52        0.862   1.703   0.000   2.565
 53        0.860   1.696   0.000   2.556
 54        0.860   1.695   0.000   2.556
 55        0.862   1.703   0.000   2.565
 56        0.862   1.702   0.000   2.565
 57        0.861   1.696   0.000   2.557
 58        0.861   1.697   0.000   2.558
 59        0.860   1.700   0.000   2.561
 60        0.856   1.692   0.000   2.548
 61        0.863   1.705   0.000   2.568
 62        0.863   1.705   0.000   2.568
 63        0.857   1.696   0.000   2.553
 64        0.858   1.696   0.000   2.554
 65        0.864   1.784   0.000   2.648
 66        0.864   1.784   0.000   2.648
 67        0.868   1.799   0.000   2.666
 68        0.868   1.799   0.000   2.666
 69        0.868   1.798   0.000   2.666
 70        0.868   1.799   0.000   2.667
 71        0.864   1.784   0.000   2.648
 72        0.864   1.783   0.000   2.647
 73        0.868   1.799   0.000   2.666
 74        0.868   1.799   0.000   2.667
 75        0.866   1.791   0.000   2.657
 76        0.866   1.791   0.000   2.657
 77        0.864   1.782   0.000   2.646
 78        0.864   1.783   0.000   2.647
 79        0.866   1.791   0.000   2.657
 80        0.866   1.791   0.000   2.657
 81        0.864   1.786   0.000   2.650
 82        0.864   1.785   0.000   2.649
 83        0.864   1.781   0.000   2.644
 84        0.863   1.782   0.000   2.644
 85        0.868   1.799   0.000   2.667
 86        0.868   1.799   0.000   2.667
 87        0.863   1.781   0.000   2.644
 88        0.863   1.780   0.000   2.643
 89        0.874   1.761   0.000   2.635
 90        0.874   1.761   0.000   2.635
 91        0.877   1.771   0.000   2.648
 92        0.877   1.772   0.000   2.649
 93        0.877   1.771   0.000   2.648
 94        0.877   1.772   0.000   2.649
 95        0.874   1.761   0.000   2.635
 96        0.874   1.761   0.000   2.635
 97        0.873   1.764   0.000   2.637
 98        0.873   1.764   0.000   2.637
 99        0.873   1.764   0.000   2.637
100        0.873   1.764   0.000   2.637
101        0.872   1.758   0.000   2.629
102        0.872   1.759   0.000   2.631
103        0.873   1.764   0.000   2.637
104        0.873   1.764   0.000   2.637
105        0.873   1.760   0.000   2.633
106        0.872   1.759   0.000   2.631
107        0.873   1.758   0.000   2.631
108        0.871   1.759   0.000   2.630
109        0.873   1.765   0.000   2.637
110        0.873   1.765   0.000   2.637
111        0.872   1.759   0.000   2.631
112        0.872   1.758   0.000   2.630
113        0.841   1.807   0.000   2.648
114        1.571   3.560   0.000   5.131
115        1.571   3.559   0.000   5.130
116        1.571   3.565   0.000   5.136
117        1.571   3.565   0.000   5.137
118        1.571   3.565   0.000   5.136
119        1.571   3.565   0.000   5.136
120        1.571   3.559   0.000   5.130
121        1.571   3.559   0.000   5.130
122        1.571   3.561   0.000   5.133
123        1.572   3.562   0.000   5.133
124        1.571   3.562   0.000   5.133
125        1.571   3.562   0.000   5.133
126        1.571   3.557   0.000   5.128
127        1.571   3.558   0.000   5.129
128        1.571   3.562   0.000   5.133
129        1.571   3.562   0.000   5.133
130        1.571   3.558   0.000   5.129
131        1.571   3.559   0.000   5.129
132        1.570   3.563   0.000   5.133
133        1.576   3.555   0.000   5.131
134        1.572   3.562   0.000   5.133
135        1.572   3.562   0.000   5.133
136        1.570   3.566   0.000   5.136
137        1.571   3.564   0.000   5.135
138        1.571   3.562   0.000   5.133
139        1.572   3.562   0.000   5.133
140        1.571   3.558   0.000   5.129
141        1.571   3.558   0.000   5.129
142        1.572   3.562   0.000   5.133
143        1.572   3.561   0.000   5.133
144        1.571   3.558   0.000   5.129
145        1.571   3.558   0.000   5.129
146        1.571   3.562   0.000   5.134
147        1.571   3.562   0.000   5.133
148        1.571   3.560   0.000   5.131
149        1.571   3.560   0.000   5.130
150        1.570   3.567   0.000   5.137
151        1.570   3.565   0.000   5.136
152        1.571   3.565   0.000   5.136
153        1.571   3.565   0.000   5.137
154        1.571   3.562   0.000   5.134
155        1.571   3.562   0.000   5.134
156        1.571   3.565   0.000   5.136
157        1.571   3.565   0.000   5.136
158        1.569   3.570   0.000   5.139
159        1.570   3.565   0.000   5.135
160        1.571   3.559   0.000   5.130
161        1.571   3.559   0.000   5.130
162        1.608   3.341   0.000   4.949
------------------------------------------------
tot      186.040 377.486  49.838 613.363
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000  -0.000  -0.000
  2        0.000  -0.000  -0.000  -0.000
  3        0.000  -0.000  -0.000  -0.000
  4       -0.000  -0.000  -0.000  -0.000
  5        0.000  -0.000  -0.000  -0.000
  6       -0.000  -0.000  -0.000  -0.000
  7        0.000   0.000   0.000   0.000
  8        0.000   0.000   0.000   0.000
  9       -0.000  -0.000  -0.000  -0.000
 10        0.000  -0.000  -0.000  -0.000
 11        0.029   0.013   1.732   1.775
 12       -0.003   0.002  -0.269  -0.270
 13       -0.000   0.000   0.000  -0.000
 14       -0.000   0.000   0.000  -0.000
 15        0.000  -0.000   0.000   0.000
 16        0.000  -0.000   0.000   0.000
 17        0.000  -0.000   0.000   0.000
 18        0.000  -0.000   0.000   0.000
 19       -0.000   0.000   0.000  -0.000
 20       -0.000   0.000   0.000  -0.000
 21        0.000  -0.000   0.000   0.000
 22        0.000  -0.000   0.000   0.000
 23        0.000  -0.000   0.000   0.000
 24        0.000  -0.000   0.000   0.000
 25       -0.000   0.000   0.000  -0.000
 26       -0.000   0.000   0.000   0.000
 27        0.000  -0.000   0.000   0.000
 28        0.000  -0.000   0.000   0.000
 29       -0.000   0.000   0.000   0.000
 30       -0.000   0.000   0.000  -0.000
 31       -0.000   0.000   0.000  -0.000
 32       -0.000   0.000   0.000   0.000
 33        0.000  -0.000   0.000   0.000
 34        0.000  -0.000   0.000   0.000
 35        0.000   0.000   0.000   0.000
 36       -0.000   0.000   0.000  -0.000
 37        0.000   0.000   0.000   0.000
 38        0.000   0.000   0.000   0.000
 39        0.000   0.000   0.000   0.000
 40       -0.000   0.000   0.000  -0.000
 41        0.000   0.000   0.000   0.000
 42        0.000   0.000   0.000   0.000
 43       -0.000  -0.000   0.000  -0.000
 44       -0.000  -0.000   0.000  -0.000
 45       -0.000  -0.000   0.000  -0.000
 46       -0.000  -0.000   0.000  -0.000
 47        0.000   0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49       -0.000  -0.000   0.000  -0.000
 50       -0.000  -0.000   0.000  -0.000
 51       -0.000  -0.000   0.000  -0.000
 52       -0.000  -0.000   0.000  -0.000
 53        0.000   0.000   0.000   0.000
 54        0.000   0.000   0.000   0.000
 55       -0.000  -0.000   0.000  -0.000
 56       -0.000  -0.000   0.000  -0.000
 57        0.000   0.000   0.000   0.000
 58        0.000   0.000   0.000   0.000
 59        0.002   0.008   0.000   0.010
 60        0.004   0.010   0.000   0.014
 61       -0.000  -0.000   0.000  -0.000
 62       -0.000  -0.000   0.000  -0.000
 63        0.003   0.008   0.000   0.011
 64        0.003   0.009   0.000   0.012
 65       -0.000  -0.000   0.000  -0.000
 66       -0.000  -0.000   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  -0.001   0.000  -0.001
 73        0.000   0.000   0.000   0.000
 74        0.000   0.000   0.000   0.000
 75        0.000   0.000   0.000   0.000
 76        0.000   0.000   0.000   0.000
 77       -0.000  -0.000   0.000  -0.000
 78       -0.000  -0.000   0.000  -0.000
 79        0.000   0.000   0.000   0.000
 80        0.000   0.000   0.000   0.000
 81       -0.000  -0.000   0.000  -0.000
 82       -0.000  -0.001   0.000  -0.001
 83       -0.000  -0.001   0.000  -0.001
 84       -0.000  -0.002   0.000  -0.002
 85        0.000   0.000   0.000   0.000
 86        0.000   0.000   0.000   0.000
 87       -0.000  -0.001   0.000  -0.001
 88       -0.000  -0.001   0.000  -0.001
 89        0.000   0.001   0.000   0.001
 90        0.000   0.002   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  -0.000   0.000  -0.000
 94       -0.000  -0.000   0.000  -0.000
 95        0.000   0.001   0.000   0.001
 96        0.000   0.001   0.000   0.001
 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   0.002   0.000   0.002
102        0.000   0.001   0.000   0.001
103       -0.000  -0.000   0.000  -0.000
104       -0.000  -0.000   0.000  -0.000
105        0.000   0.001   0.000   0.001
106        0.000   0.002   0.000   0.002
107        0.000   0.001   0.000   0.001
108        0.000   0.001   0.000   0.001
109       -0.000  -0.000   0.000  -0.000
110       -0.000  -0.000   0.000  -0.000
111        0.000   0.001   0.000   0.001
112        0.000   0.002   0.000   0.002
113        0.000   0.000   0.000   0.000
114       -0.000   0.000   0.000   0.000
115       -0.000  -0.000   0.000  -0.000
116        0.000   0.000   0.000   0.000
117        0.000   0.000   0.000   0.000
118        0.000   0.000   0.000   0.000
119        0.000   0.000   0.000   0.000
120       -0.000  -0.000   0.000  -0.000
121       -0.000  -0.000   0.000  -0.000
122        0.000   0.000   0.000   0.000
123        0.000   0.000   0.000   0.000
124        0.000   0.000   0.000   0.000
125       -0.000   0.000   0.000   0.000
126       -0.000  -0.000   0.000  -0.000
127       -0.000  -0.000   0.000  -0.000
128        0.000   0.000   0.000   0.000
129       -0.000   0.000   0.000   0.000
130       -0.000  -0.000   0.000  -0.000
131        0.000  -0.000   0.000  -0.000
132       -0.000   0.002   0.000   0.002
133        0.000   0.007   0.000   0.007
134        0.000   0.000   0.000   0.000
135        0.000   0.000   0.000   0.000
136       -0.000   0.005   0.000   0.004
137        0.000   0.010   0.000   0.010
138        0.000   0.000   0.000   0.000
139        0.000   0.000   0.000   0.000
140       -0.000  -0.000   0.000  -0.000
141       -0.000  -0.000   0.000  -0.000
142        0.000   0.000   0.000   0.000
143        0.000   0.000   0.000   0.000
144        0.000  -0.000   0.000  -0.000
145       -0.000  -0.000   0.000  -0.000
146       -0.000   0.000   0.000   0.000
147       -0.000   0.000   0.000   0.000
148       -0.000  -0.000   0.000  -0.000
149       -0.000  -0.000   0.000  -0.000
150        0.000   0.009   0.000   0.009
151       -0.000   0.004   0.000   0.004
152        0.000   0.000   0.000   0.000
153        0.000   0.000   0.000   0.000
154        0.000   0.000   0.000   0.000
155       -0.000   0.000   0.000   0.000
156        0.000   0.000   0.000   0.000
157        0.000   0.000   0.000   0.000
158        0.000   0.004   0.000   0.004
159       -0.000   0.010   0.000   0.010
160       -0.000   0.000   0.000   0.000
161       -0.000  -0.000   0.000  -0.000
162        0.001   0.071   0.000   0.072
------------------------------------------------
tot        0.039   0.180   1.462   1.681
 

 total amount of memory used by VASP on root node   146655. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      21257. kBytes
   fftplans  :      14893. kBytes
   grid      :      48978. kBytes
   one-center:        264. kBytes
   wavefun   :      31263. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      228.626
                            User time (sec):      222.916
                          System time (sec):        5.710
                         Elapsed time (sec):      232.767
  
                   Maximum memory used (kb):      452972.
                   Average memory used (kb):           0.
  
                          Minor page faults:       100351
                          Major page faults:            7
                 Voluntary context switches:        25477
