 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.06.01  22:20:27
 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  0.943  0.506  0.498- 112 2.06 134 2.07 110 2.08 136 2.08   2 2.11
   2  0.056  0.495  0.503- 113 2.06 135 2.07 111 2.08 137 2.08   1 2.11
   3  0.506  0.944  0.053- 114 2.06 139 2.07 116 2.08 141 2.08   4 2.11
   4  0.494  0.057  0.947- 115 2.06 138 2.07 117 2.08 140 2.08   3 2.11
   5  0.944  0.505  0.053- 148 2.06 118 2.07 144 2.08 126 2.08   6 2.11
   6  0.056  0.495  0.947- 149 2.06 119 2.07 145 2.08 127 2.08   5 2.11
   7  0.943  0.057  0.500- 150 2.07 142 2.07 120 2.07 124 2.07   8 2.11
   8  0.057  0.943  0.500- 151 2.07 121 2.07 143 2.07 125 2.07   7 2.11
   9  0.505  0.944  0.497- 152 2.06 131 2.07 156 2.08 123 2.08  10 2.11
  10  0.495  0.056  0.503- 153 2.06 130 2.07 157 2.08 122 2.08   9 2.11
  11  0.500  0.500  0.947- 155 2.07 147 2.07 132 2.07 128 2.07  12 2.16
  12  0.501  0.499  0.060- 158 1.99 154 2.08 146 2.08 133 2.10 129 2.10  11 2.16
  13  0.011  0.526  0.231-  86 1.09
  14  0.988  0.475  0.768-  87 1.09
  15  0.224  0.225  0.538-  88 1.09
  16  0.776  0.776  0.462-  89 1.09
  17  0.224  0.224  0.014-  90 1.09
  18  0.775  0.776  0.986-  91 1.09
  19  0.525  0.012  0.232-  92 1.09
  20  0.474  0.989  0.768-  93 1.09
  21  1.000  0.231  0.235-  94 1.09
  22  1.000  0.769  0.765-  95 1.09
  23  1.000  0.232  0.533-  96 1.09
  24  0.000  0.768  0.467-  97 1.09
  25  0.529  0.232  0.232-  98 1.09
  26  0.473  0.766  0.768-  99 1.09
  27  0.232  1.000  0.235- 100 1.09
  28  0.768  0.000  0.765- 101 1.09
  29  0.234  0.527  0.008- 102 1.09
  30  0.768  0.470  0.993- 103 1.09
  31  0.233  0.526  0.234- 104 1.09
  32  0.767  0.471  0.768- 105 1.09
  33  0.231  0.000  0.534- 106 1.09
  34  0.769  0.000  0.466- 107 1.09
  35  0.529  0.233  0.007- 108 1.09
  36  0.474  0.767  0.993- 109 1.09
  37  0.447  0.553  0.182- 158 0.98
  38  0.074  0.520  0.332- 137 1.29 110 1.29  62 1.47
  39  0.925  0.479  0.668- 136 1.29 111 1.29  63 1.47
  40  0.065  0.329  0.530- 134 1.29 113 1.29  64 1.47
  41  0.934  0.672  0.470- 135 1.29 112 1.29  65 1.46
  42  0.328  0.066  0.076- 139 1.29 115 1.29  66 1.47
  43  0.671  0.935  0.924- 138 1.29 114 1.29  67 1.47
  44  0.521  0.075  0.072- 140 1.29 116 1.29  68 1.47
  45  0.480  0.926  0.927- 141 1.29 117 1.29  69 1.47
  46  0.066  0.328  0.076- 118 1.29 149 1.29  70 1.47
  47  0.934  0.672  0.924- 119 1.29 148 1.29  71 1.47
  48  0.070  0.070  0.528- 120 1.29 151 1.29  72 1.47
  49  0.930  0.930  0.472- 150 1.29 121 1.29  73 1.47
  50  0.521  0.075  0.332- 122 1.29 156 1.29  74 1.47
  51  0.480  0.925  0.668- 123 1.29 157 1.29  75 1.47
  52  0.070  0.070  0.332- 142 1.29 125 1.29  76 1.47
  53  0.930  0.930  0.668- 124 1.29 143 1.29  77 1.47
  54  0.075  0.521  0.073- 127 1.29 144 1.29  78 1.47
  55  0.925  0.479  0.927- 126 1.29 145 1.29  79 1.47
  56  0.331  0.525  0.074- 129 1.29 155 1.29  80 1.48
  57  0.670  0.472  0.929- 154 1.29 128 1.29  81 1.48
  58  0.328  0.066  0.530- 131 1.29 153 1.29  82 1.46
  59  0.672  0.934  0.470- 130 1.29 152 1.29  83 1.46
  60  0.528  0.330  0.072- 146 1.29 132 1.29  84 1.48
  61  0.475  0.669  0.930- 133 1.29 147 1.29  85 1.48
  62  0.117  0.526  0.242-  86 1.40 104 1.40  38 1.47
  63  0.883  0.472  0.759-  87 1.40 105 1.40  39 1.47
  64  0.107  0.237  0.537-  88 1.40  96 1.40  40 1.47
  65  0.893  0.763  0.463-  89 1.40  97 1.40  41 1.46
  66  0.237  0.107  0.119-  90 1.40 100 1.40  42 1.47
  67  0.763  0.893  0.881-  91 1.40 101 1.40  43 1.47
  68  0.528  0.117  0.114-  92 1.40 108 1.40  44 1.47
  69  0.473  0.883  0.885-  93 1.40 109 1.40  45 1.47
  70  0.107  0.237  0.119-  90 1.40  94 1.40  46 1.47
  71  0.893  0.763  0.881-  91 1.40  95 1.40  47 1.47
  72  0.110  0.111  0.536- 106 1.40  96 1.40  48 1.47
  73  0.890  0.889  0.464- 107 1.40  97 1.40  49 1.47
  74  0.528  0.117  0.241-  92 1.40  98 1.40  50 1.47
  75  0.473  0.883  0.759-  93 1.40  99 1.40  51 1.47
  76  0.111  0.111  0.243- 100 1.40  94 1.40  52 1.47
  77  0.889  0.890  0.757-  95 1.40 101 1.40  53 1.47
  78  0.117  0.527  0.115-  86 1.40 102 1.40  54 1.47
  79  0.883  0.472  0.885-  87 1.40 103 1.40  55 1.47
  80  0.241  0.528  0.116- 104 1.40 102 1.40  56 1.48
  81  0.760  0.469  0.886- 105 1.40 103 1.40  57 1.48
  82  0.237  0.107  0.537-  88 1.40 106 1.40  58 1.46
  83  0.763  0.893  0.463-  89 1.40 107 1.40  59 1.46
  84  0.531  0.240  0.114- 108 1.40  98 1.40  60 1.48
  85  0.471  0.759  0.886- 109 1.40  99 1.40  61 1.48
  86  0.075  0.527  0.199-  13 1.09  62 1.40  78 1.40
  87  0.925  0.473  0.801-  14 1.09  79 1.40  63 1.40
  88  0.192  0.192  0.539-  15 1.09  82 1.40  64 1.40
  89  0.808  0.808  0.461-  16 1.09  65 1.40  83 1.40
  90  0.192  0.192  0.077-  17 1.09  70 1.40  66 1.40
  91  0.808  0.808  0.922-  18 1.09  71 1.40  67 1.40
  92  0.527  0.075  0.199-  19 1.09  74 1.40  68 1.40
  93  0.473  0.925  0.801-  20 1.09  69 1.40  75 1.40
  94  0.066  0.196  0.202-  21 1.09  70 1.40  76 1.40
  95  0.934  0.804  0.798-  22 1.09  71 1.40  77 1.40
  96  0.065  0.196  0.536-  23 1.09  64 1.40  72 1.40
  97  0.934  0.804  0.464-  24 1.09  65 1.40  73 1.40
  98  0.530  0.199  0.199-  25 1.09  74 1.40  84 1.40
  99  0.472  0.800  0.801-  26 1.09  75 1.40  85 1.40
 100  0.196  0.066  0.202-  27 1.09  66 1.40  76 1.40
 101  0.804  0.935  0.798-  28 1.09  67 1.40  77 1.40
 102  0.200  0.528  0.073-  29 1.09  78 1.40  80 1.40
 103  0.801  0.470  0.928-  30 1.09  79 1.40  81 1.40
 104  0.200  0.527  0.201-  31 1.09  62 1.40  80 1.40
 105  0.800  0.470  0.801-  32 1.09  81 1.40  63 1.40
 106  0.196  0.066  0.536-  33 1.09  82 1.40  72 1.40
 107  0.804  0.934  0.464-  34 1.09  83 1.40  73 1.40
 108  0.530  0.200  0.072-  35 1.09  84 1.40  68 1.40
 109  0.473  0.800  0.928-  36 1.09  69 1.40  85 1.40
 110  0.997  0.522  0.369-  38 1.29   1 2.08
 111  0.002  0.478  0.632-  39 1.29   2 2.08
 112  0.891  0.637  0.473-  41 1.29   1 2.06
 113  0.109  0.363  0.527-  40 1.29   2 2.06
 114  0.637  0.891  0.999-  43 1.29   3 2.06
 115  0.363  0.109  0.001-  42 1.29   4 2.06
 116  0.522  0.998  0.112-  44 1.29   3 2.08
 117  0.478  0.003  0.888-  45 1.29   4 2.08
 118  0.990  0.374  0.115-  46 1.29   5 2.07
 119  0.010  0.626  0.885-  47 1.29   6 2.07
 120  0.992  0.113  0.523-  48 1.29   7 2.07
 121  0.008  0.887  0.477-  49 1.29   8 2.07
 122  0.511  0.117  0.374-  50 1.29  10 2.08
 123  0.489  0.883  0.627-  51 1.29   9 2.08
 124  0.887  0.008  0.628-  53 1.29   7 2.07
 125  0.113  0.992  0.372-  52 1.29   8 2.07
 126  0.883  0.489  0.001-  55 1.29   5 2.08
 127  0.117  0.511  0.998-  54 1.29   6 2.08
 128  0.630  0.477  0.889-  57 1.29  11 2.07
 129  0.369  0.522  0.115-  56 1.29  12 2.10
 130  0.626  0.010  0.478-  59 1.29  10 2.07
 131  0.374  0.990  0.522-  58 1.29   9 2.07
 132  0.523  0.370  0.996-  60 1.29  11 2.07
 133  0.478  0.631  0.006-  61 1.29  12 2.10
 134  0.989  0.374  0.522-  40 1.29   1 2.07
 135  0.010  0.626  0.478-  41 1.29   2 2.07
 136  0.883  0.489  0.627-  39 1.29   1 2.08
 137  0.116  0.511  0.374-  38 1.29   2 2.08
 138  0.626  0.011  0.885-  43 1.29   4 2.07
 139  0.374  0.990  0.115-  42 1.29   3 2.07
 140  0.511  0.117  0.998-  44 1.29   4 2.08
 141  0.489  0.884  0.001-  45 1.29   3 2.08
 142  0.992  0.113  0.371-  52 1.29   7 2.07
 143  0.008  0.887  0.629-  53 1.29   8 2.07
 144  0.998  0.522  0.112-  54 1.29   5 2.08
 145  0.003  0.478  0.888-  55 1.29   6 2.08
 146  0.525  0.367  0.113-  60 1.29  12 2.08
 147  0.477  0.630  0.889-  61 1.29  11 2.07
 148  0.891  0.637  0.999-  47 1.29   5 2.06
 149  0.109  0.363  0.001-  46 1.29   6 2.06
 150  0.887  0.008  0.477-  49 1.29   7 2.07
 151  0.113  0.992  0.523-  48 1.29   8 2.07
 152  0.637  0.891  0.473-  59 1.29   9 2.06
 153  0.363  0.109  0.527-  58 1.29  10 2.06
 154  0.633  0.475  0.006-  57 1.29  12 2.08
 155  0.370  0.523  0.997-  56 1.29  11 2.07
 156  0.522  0.997  0.368-  50 1.29   9 2.08
 157  0.478  0.002  0.632-  51 1.29  10 2.08
 158  0.496  0.504  0.164-  37 0.98  12 1.99
 

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=    470
   number of dos      NEDOS =    301   number of ions     NIONS =    158
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  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  25  72  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 =     775.0000    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 =  0.53E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      31.54       212.83
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.880393  1.663701 10.545754  0.775091
  Thomas-Fermi vector in A             =   2.000747
 
 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           82
 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) 
   0.94342624  0.50556870  0.49757034
   0.05568325  0.49451167  0.50283551
   0.50552025  0.94430019  0.05298477
   0.49440024  0.05658701  0.94661700
   0.94396462  0.50549419  0.05309114
   0.05613356  0.49458175  0.94675122
   0.94333416  0.05666254  0.49988952
   0.05666674  0.94333577  0.50011682
   0.50538226  0.94388417  0.49743738
   0.49453913  0.05601824  0.50258352
   0.49982816  0.50011339  0.94744007
   0.50141857  0.49865022  0.06012403
   0.01087636  0.52590317  0.23124092
   0.98844615  0.47541202  0.76776253
   0.22427041  0.22455980  0.53766759
   0.77554196  0.77572073  0.46220706
   0.22426361  0.22444367  0.01363209
   0.77545807  0.77573929  0.98633880
   0.52462327  0.01154197  0.23166006
   0.47406458  0.98913385  0.76798603
   0.99996325  0.23138931  0.23528667
   0.99991290  0.76859905  0.76484250
   0.99969738  0.23152170  0.53346482
   0.00019220  0.76846679  0.46653012
   0.52948917  0.23179613  0.23215074
   0.47340936  0.76621361  0.76829057
   0.23157577  0.99985482  0.23528857
   0.76843766  0.00025590  0.76459051
   0.23373727  0.52660486  0.00804781
   0.76825525  0.47049927  0.99329761
   0.23266553  0.52555380  0.23442117
   0.76741523  0.47120337  0.76802085
   0.23135871  0.00006006  0.53350724
   0.76865142  0.00006060  0.46649024
   0.52888063  0.23250651  0.00675495
   0.47437049  0.76740539  0.99252708
   0.44667254  0.55336945  0.18155923
   0.07445851  0.52034498  0.33213966
   0.92470891  0.47930785  0.66839852
   0.06533871  0.32852329  0.52988506
   0.93417110  0.67156985  0.47027830
   0.32844365  0.06583685  0.07611963
   0.67146286  0.93465023  0.92365309
   0.52079192  0.07522675  0.07245186
   0.47956134  0.92560137  0.92690805
   0.06561885  0.32848062  0.07616458
   0.93412929  0.67156877  0.92376832
   0.06964375  0.06982617  0.52814203
   0.93033307  0.93015082  0.47191559
   0.52081075  0.07473643  0.33170153
   0.47953440  0.92468600  0.66836876
   0.06989352  0.06972281  0.33247522
   0.93012826  0.93029817  0.66753872
   0.07527286  0.52050555  0.07264433
   0.92530586  0.47914888  0.92718916
   0.33061707  0.52537561  0.07360923
   0.67043153  0.47224531  0.92920444
   0.32841996  0.06588096  0.52955076
   0.67152899  0.93437172  0.47018333
   0.52778040  0.32956003  0.07196877
   0.47460424  0.66939117  0.92950771
   0.11677143  0.52648929  0.24191562
   0.88298211  0.47245566  0.75880616
   0.10675870  0.23684619  0.53731620
   0.89302522  0.76326946  0.46267938
   0.23675131  0.10698906  0.11910588
   0.76313199  0.89322397  0.88079599
   0.52761818  0.11696671  0.11431430
   0.47344196  0.88327594  0.88510892
   0.10690762  0.23674821  0.11910272
   0.89282989  0.76331374  0.88088463
   0.11040792  0.11065763  0.53567700
   0.88953423  0.88936746  0.46434707
   0.52774589  0.11658727  0.24119638
   0.47330934  0.88262061  0.75875994
   0.11067216  0.11051534  0.24335095
   0.88930131  0.88954133  0.75664336
   0.11735433  0.52669307  0.11478092
   0.88343850  0.47225103  0.88543499
   0.24149385  0.52849792  0.11590601
   0.75959511  0.46871857  0.88587819
   0.23666212  0.10716757  0.53717501
   0.76327194  0.89309441  0.46261417
   0.53131550  0.24039225  0.11430037
   0.47146915  0.75851750  0.88579145
   0.07519418  0.52714403  0.19881160
   0.92473825  0.47269168  0.80113079
   0.19187643  0.19217872  0.53856854
   0.80796717  0.80806995  0.46130041
   0.19193122  0.19203873  0.07748594
   0.80782057  0.80811544  0.92247925
   0.52734426  0.07524915  0.19861850
   0.47282199  0.92481653  0.80109724
   0.06567095  0.19617301  0.20210392
   0.93418594  0.80386844  0.79793788
   0.06544533  0.19628133  0.53618668
   0.93443717  0.80374127  0.46382029
   0.53013926  0.19908265  0.19896925
   0.47226708  0.79951070  0.80120614
   0.19629598  0.06560435  0.20210898
   0.80367999  0.93451256  0.79780808
   0.20046561  0.52772716  0.07310589
   0.80094054  0.46986954  0.92806669
   0.19991026  0.52728208  0.20051981
   0.80038642  0.47024490  0.80118777
   0.19608888  0.06578691  0.53616262
   0.80386673  0.93435374  0.46378167
   0.52982149  0.19956033  0.07192192
   0.47265745  0.80013614  0.92761210
   0.99696014  0.52197020  0.36866855
   0.00209879  0.47799440  0.63171451
   0.89084812  0.63715144  0.47280262
   0.10850868  0.36301992  0.52747977
   0.63700256  0.89147221  0.99888632
   0.36282625  0.10917009  0.00093135
   0.52213603  0.99782662  0.11178238
   0.47790251  0.00311120  0.88762881
   0.98961844  0.37398019  0.11461884
   0.01020125  0.62613164  0.88530266
   0.99227766  0.11310694  0.52317253
   0.00771364  0.88686368  0.47686673
   0.51130452  0.11653432  0.37354371
   0.48888232  0.88297747  0.62650379
   0.88684887  0.00766257  0.62849944
   0.11318014  0.99234451  0.37150437
   0.88349031  0.48867913  0.00129603
   0.11699893  0.51113268  0.99844566
   0.63034102  0.47657993  0.88853483
   0.36915425  0.52190121  0.11471317
   0.62605790  0.01035131  0.47820202
   0.37382664  0.98982978  0.52165617
   0.52338400  0.36958993  0.99558451
   0.47814007  0.63091260  0.00563113
   0.98925569  0.37399309  0.52192968
   0.01021923  0.62598467  0.47830522
   0.88281772  0.48886952  0.62652215
   0.11621515  0.51099885  0.37401603
   0.62596699  0.01075067  0.88515704
   0.37405778  0.98976972  0.11453653
   0.51120121  0.11713539  0.99827914
   0.48893477  0.88382659  0.00116561
   0.99249995  0.11301445  0.37129607
   0.00752990  0.88698453  0.62873497
   0.99779731  0.52202654  0.11186532
   0.00266212  0.47797009  0.88782509
   0.52531446  0.36746084  0.11303726
   0.47690355  0.63019935  0.88931929
   0.89097117  0.63700453  0.99893634
   0.10884617  0.36298463  0.00098769
   0.88703194  0.00753933  0.47666160
   0.11296709  0.99242847  0.52339983
   0.63698305  0.89115615  0.47273551
   0.36302257  0.10902917  0.52699668
   0.63259463  0.47476451  0.00566785
   0.36974741  0.52302279  0.99656714
   0.52194204  0.99739816  0.36847607
   0.47805812  0.00214549  0.63167462
   0.49583659  0.50436367  0.16367309
 
 position of ions in cartesian coordinates  (Angst):
  28.16571000 10.85914000  7.85880000
  10.95089000 10.70611000  7.94196000
  20.03446000 15.69845000  0.83686000
  19.09854000  5.87577000 14.95120000
  23.96730000  8.53290000  0.83854000
  15.16302000 13.02933000 14.95332000
  23.54295000  3.54022000  7.89543000
  15.58624000 18.02160000  7.89902000
  24.23528000 18.01654000  7.85670000
  14.89152000  3.54379000  7.93798000
  23.79849000 13.12327000 14.96420000
  15.41355000  8.45792000  0.94962000
   7.83866000  9.79808000  3.65230000
  31.28155000 11.78000000 12.12631000
  11.74554000  6.47975000  8.49211000
  27.38168000 15.08599000  7.30026000
   6.78298000  3.73668000  0.21531000
  32.34239000 17.82797000 15.57858000
  12.44778000  1.40028000  3.65892000
  26.65964000 20.17072000 12.12984000
  23.93904000  5.00956000  3.71620000
  34.50780000 16.55274000 12.08019000
  26.75823000  6.57146000  8.42573000
  12.36860000 14.99014000  7.36854000
  14.82447000  4.99980000  3.66667000
  24.34425000 16.53182000 12.13465000
  17.04265000 17.55932000  3.71623000
  22.08674000  4.00367000 12.07621000
  10.03832000  8.64204000  0.12711000
  29.11209000 12.87952000 15.68849000
  12.14990000  9.80901000  3.70253000
  26.97037000 11.71262000 12.13039000
   9.52114000  2.79170000  8.42640000
  19.26663000  2.44115000  7.36791000
  12.68616000  3.83238000  0.10669000
  26.49807000 17.72424000 15.67632000
  16.07153000  9.98675000  2.86761000
   9.96476000 10.23510000  5.24593000
  29.14979000 11.32386000 10.55692000
   9.67673000  8.13686000  8.36919000
  29.44544000 13.42733000  7.42774000
   7.74679000  1.47335000  1.20226000
  31.38342000 20.09523000 14.58850000
  11.52516000  1.60751000  1.14433000
  27.61330000 19.96448000 14.63991000
   5.38617000  5.76280000  1.20297000
  33.73797000 15.79947000 14.59032000
   7.06775000  3.90298000  8.34166000
  32.06124000 17.65876000  7.45360000
  13.97486000  2.95561000  5.23901000
  25.15563000 18.59714000 10.55645000
   5.21906000  2.87778000  5.25123000
  33.91084000 18.68445000 10.54334000
   7.52542000  8.88033000  1.14737000
  31.60974000 12.67497000 14.64435000
  12.51792000  8.96491000  1.16261000
  26.63350000 12.57277000 14.67618000
  12.03958000  3.84592000  8.36391000
  27.08866000 17.71863000  7.42624000
  14.28611000  5.75848000  1.13670000
  24.89222000 15.79393000 14.68097000
   9.99157000  9.86349000  3.82090000
  29.12872000 11.68487000 11.98485000
   9.59908000  6.67856000  8.48656000
  29.52703000 14.88512000  7.30772000
   6.80798000  2.37026000  1.88120000
  32.32017000 19.19452000 13.91160000
  12.48507000  2.50814000  1.80552000
  26.66159000 19.05462000 13.97972000
   5.64157000  4.48933000  1.88115000
  33.48301000 17.07343000 13.91300000
   8.34892000  4.60921000  8.46067000
  30.77958000 16.95314000  7.33406000
  13.68485000  3.16565000  3.80954000
  25.45606000 18.38300000 11.98412000
   5.58500000  3.07776000  3.84357000
  33.54415000 18.48495000 11.95069000
   8.80131000  9.20179000  1.81289000
  30.33426000 12.34391000 13.98487000
  11.22888000  9.23715000  1.83066000
  27.90939000 12.28854000 13.99187000
  10.76611000  4.56005000  8.48433000
  28.36246000 17.00494000  7.30669000
  13.83293000  4.52372000  1.80530000
  25.33959000 17.02077000 13.99050000
   8.78703000  9.64871000  3.14010000
  30.33855000 11.91012000 12.65334000
  10.79334000  5.95565000  8.50634000
  28.33410000 15.60954000  7.28594000
   6.42772000  3.54149000  1.22384000
  32.69788000 18.02266000 14.56996000
  12.84644000  2.26784000  3.13705000
  26.28389000 19.29356000 12.65281000
   5.21106000  4.26087000  3.19210000
  33.91613000 17.30184000 12.60291000
   8.37070000  6.01019000  8.46872000
  30.75646000 15.55203000  7.32574000
  14.18454000  4.29199000  3.14259000
  24.97819000 17.24777000 12.65453000
   6.38421000  2.12859000  3.19218000
  32.74488000 19.43470000 12.60086000
  10.02308000  9.00068000  1.15466000
  29.11946000 12.52802000 14.65821000
  11.21402000  9.65990000  3.16708000
  27.91143000 11.87046000 12.65424000
   9.54470000  3.87897000  8.46834000
  29.58450000 17.68485000  7.32513000
  12.98054000  3.63522000  1.13596000
  26.18893000 17.91920000 14.65103000
  28.14921000 10.45272000  5.82288000
  10.96500000 11.11052000  9.97752000
  28.27640000 12.87845000  7.46761000
  10.84475000  8.68764000  8.33120000
  30.98336000 19.78363000 15.77676000
   8.14738000  1.78772000  0.01471000
  21.46573000 16.88015000  1.76553000
  17.66827000  4.69390000 14.01952000
  24.07157000  6.70700000  1.81033000
  15.05449000 14.85623000 13.98278000
  25.29271000  4.58380000  8.26317000
  13.83632000 16.97774000  7.53180000
  14.61965000  3.85708000  5.89988000
  24.50849000 17.69701000  9.89522000
  23.16251000  3.41275000  9.92674000
  15.96729000 18.14920000  5.86767000
  22.13472000  7.98736000  0.02047000
  16.99947000 13.57003000 15.76980000
  25.51879000 12.43082000 14.03383000
  13.61563000  9.12318000  1.81182000
  16.72918000  2.67047000  7.55289000
  22.39825000 18.89356000  8.23922000
  23.35939000 11.24354000 15.72461000
  15.81589000 10.33284000  0.08894000
  27.92085000  8.83781000  8.24354000
  11.20013000 12.72487000  7.55452000
  28.04293000 11.26096000  9.89551000
  11.07125000 10.30152000  5.90734000
  20.58434000  4.80573000 13.98048000
  18.54775000 16.76298000  1.80903000
  20.53846000  7.13482000 15.76717000
  18.59799000 14.43980000  0.01841000
  23.85818000  3.78784000  5.86438000
  15.27181000 17.77412000  9.93046000
  25.73472000  9.11033000  1.76684000
  13.40032000 12.44981000 14.02262000
  15.01928000  6.59226000  1.78535000
  24.15081000 14.94367000 14.04622000
  33.25835000 15.62820000 15.77755000
   5.86642000  5.93304000  0.01560000
  21.72727000  2.61649000  7.52856000
  17.40209000 18.94512000  8.26676000
  25.99846000 17.02623000  7.46655000
  13.13016000  4.53721000  8.32357000
  17.18514000  7.78299000  0.08952000
  21.98751000 13.75438000 15.74013000
  23.88776000 18.21589000  5.81984000
  15.23808000  3.33926000  9.97689000
  16.34514000  9.09288000  2.58511000
 


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


 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   145558. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      20827. kBytes
   fftplans  :      14893. kBytes
   grid      :      48978. kBytes
   one-center:        248. kBytes
   wavefun   :      30612. kBytes
 
     INWAV:  cpu time    3.5731: real time    3.5824
 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          425 (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    0.0098: real time    0.0102


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


    POTLOK:  cpu time    0.6753: real time    0.6778
    SETDIJ:  cpu time    0.0393: real time    0.0567
    TRIAL :  cpu time    6.5553: real time    6.5917
    CORREC:  cpu time    3.0623: real time    3.0665
    CHARGE:  cpu time    0.9076: real time    0.9078
    --------------------------------------------
      LOOP:  cpu time   11.2501: real time   11.3118

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1224183E+04  (-0.8018185E-05)
 number of electron     774.9999998 magnetization       0.9877830
 augmentation part       68.3359835 magnetization       0.2396975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       661.60050034
  Ewald energy   TEWEN  =     35800.50382511
  -Hartree energ DENC   =    -83749.83891027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3240.19194391
  PAW double counting   =     78968.48890998   -78928.80757045
  entropy T*S    EENTRO =        -0.00053758
  eigenvalues    EBANDS =    -11656.11185632
  atomic energy  EATOM  =     54439.79097796
  ---------------------------------------------------
  free energy    TOTEN  =     -1224.18275652 eV

  energy without entropy =    -1224.18221894  energy(sigma->0) =    -1224.18248773


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




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


    POTLOK:  cpu time    0.6667: real time    0.6668
    SETDIJ:  cpu time    0.0345: real time    0.0347
    TRIAL :  cpu time    6.5250: real time    6.5271
    CORREC:  cpu time    3.0327: real time    3.0336
    CHARGE:  cpu time    0.9082: real time    0.9085
    --------------------------------------------
      LOOP:  cpu time   11.1689: real time   11.1737

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6390983E-05  (-0.2708577E-06)
 number of electron     774.9999998 magnetization       0.9876560
 augmentation part       68.3360129 magnetization       0.2396660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       661.60050034
  Ewald energy   TEWEN  =     35800.50382511
  -Hartree energ DENC   =    -83749.80998988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3240.19113612
  PAW double counting   =     78968.36729633   -78928.68578369
  entropy T*S    EENTRO =        -0.00054235
  eigenvalues    EBANDS =    -11656.14018761
  atomic energy  EATOM  =     54439.79097796
  ---------------------------------------------------
  free energy    TOTEN  =     -1224.18276291 eV

  energy without entropy =    -1224.18222056  energy(sigma->0) =    -1224.18249174


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




----------------------------------------- Iteration    1(   3)  ---------------------------------------


    POTLOK:  cpu time    0.6706: real time    0.6709
    SETDIJ:  cpu time    0.0349: real time    0.0349
    TRIAL :  cpu time    6.5742: real time    6.5762
    CORREC:  cpu time    3.0361: real time    3.0373
    CHARGE:  cpu time    0.9062: real time    0.9064
    --------------------------------------------
      LOOP:  cpu time   11.2235: real time   11.2273

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3140667E-06  (-0.8246631E-07)
 number of electron     774.9999998 magnetization       0.9877891
 augmentation part       68.3360196 magnetization       0.2396997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       661.60050034
  Ewald energy   TEWEN  =     35800.50382511
  -Hartree energ DENC   =    -83749.81567072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3240.19130575
  PAW double counting   =     78968.36368820   -78928.68211986
  entropy T*S    EENTRO =        -0.00053742
  eigenvalues    EBANDS =    -11656.13472765
  atomic energy  EATOM  =     54439.79097796
  ---------------------------------------------------
  free energy    TOTEN  =     -1224.18276322 eV

  energy without entropy =    -1224.18222581  energy(sigma->0) =    -1224.18249452


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


  average scaling for gradient   0.9189


 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 -83.6082       2 -83.6089       3 -83.6090       4 -83.6083       5 -83.6044
       6 -83.6021       7 -83.6117       8 -83.6109       9 -83.6020      10 -83.6042
      11 -83.9947      12 -84.3581      13 -40.0808      14 -40.0730      15 -40.0238
      16 -40.0272      17 -40.0267      18 -40.0232      19 -40.0729      20 -40.0806
      21 -40.0879      22 -40.0971      23 -40.0968      24 -40.0996      25 -40.0382
      26 -40.1178      27 -40.0996      28 -40.0970      29 -40.1174      30 -40.0378
      31 -40.0910      32 -40.1075      33 -40.0968      34 -40.0877      35 -40.1068
      36 -40.0899      37 -41.7960      38 -59.6741      39 -59.6736      40 -59.6588
      41 -59.6609      42 -59.6611      43 -59.6590      44 -59.6735      45 -59.6739
      46 -59.6534      47 -59.6550      48 -59.6654      49 -59.6640      50 -59.6622
      51 -59.6735      52 -59.6642      53 -59.6656      54 -59.6734      55 -59.6620
      56 -59.7427      57 -59.7306      58 -59.6547      59 -59.6532      60 -59.7305
      61 -59.7422      62 -57.3388      63 -57.3323      64 -57.2876      65 -57.2880
      66 -57.2886      67 -57.2882      68 -57.3320      69 -57.3384      70 -57.2850
      71 -57.2868      72 -57.3163      73 -57.3158      74 -57.3246      75 -57.3473
      76 -57.3165      77 -57.3170      78 -57.3472      79 -57.3243      80 -57.3722
      81 -57.3505      82 -57.2862      83 -57.2845      84 -57.3505      85 -57.3720
      86 -57.1172      87 -57.1062      88 -57.0381      89 -57.0368      90 -57.0368
      91 -57.0381      92 -57.1063      93 -57.1171      94 -57.1045      95 -57.1072
      96 -57.1073      97 -57.1091      98 -57.1088      99 -57.1478     100 -57.1097
     101 -57.1079     102 -57.1473     103 -57.1081     104 -57.1325     105 -57.1323
     106 -57.1066     107 -57.1039     108 -57.1316     109 -57.1317     110 -78.7916
     111 -78.7882     112 -78.8102     113 -78.8085     114 -78.8079     115 -78.8097
     116 -78.7881     117 -78.7916     118 -78.8095     119 -78.8125     120 -78.8029
     121 -78.8019     122 -78.7718     123 -78.7851     124 -78.8021     125 -78.8012
     126 -78.7720     127 -78.7853     128 -78.8507     129 -78.8214     130 -78.8103
     131 -78.8132     132 -78.8504     133 -78.8207     134 -78.8153     135 -78.8200
     136 -78.7912     137 -78.7899     138 -78.8147     139 -78.8194     140 -78.7914
     141 -78.7898     142 -78.8003     143 -78.8029     144 -78.7796     145 -78.7770
     146 -78.8396     147 -78.8764     148 -78.8056     149 -78.8019     150 -78.8012
     151 -78.8038     152 -78.8022     153 -78.8061     154 -78.8401     155 -78.8770
     156 -78.7767     157 -78.7792     158 -77.5022
 
 
 
 E-fermi :  -2.3057     XC(G=0):  -4.0216     alpha+bet : -3.0754


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -63.8935      1.00000
      2     -63.3030      1.00000
      3     -63.3012      1.00000
      4     -63.3010      1.00000
      5     -63.2955      1.00000
      6     -63.2953      1.00000
      7     -63.2694      1.00000
      8     -62.5929      1.00000
      9     -62.5893      1.00000
     10     -62.5893      1.00000
     11     -62.5834      1.00000
     12     -62.5834      1.00000
     13     -39.2771      1.00000
     14     -38.6080      1.00000
     15     -38.6077      1.00000
     16     -38.6072      1.00000
     17     -38.6019      1.00000
     18     -38.6017      1.00000
     19     -37.9396      1.00000
     20     -37.9120      1.00000
     21     -37.5142      1.00000
     22     -37.4760      1.00000
     23     -37.4514      1.00000
     24     -37.4502      1.00000
     25     -37.4502      1.00000
     26     -37.4446      1.00000
     27     -37.4447      1.00000
     28     -37.4446      1.00000
     29     -37.4393      1.00000
     30     -37.4392      1.00000
     31     -37.4322      1.00000
     32     -37.4321      1.00000
     33     -36.9524      1.00000
     34     -36.9503      1.00000
     35     -36.9501      1.00000
     36     -36.9467      1.00000
     37     -36.9446      1.00000
     38     -36.9445      1.00000
     39     -36.9404      1.00000
     40     -36.9403      1.00000
     41     -36.9333      1.00000
     42     -36.9331      1.00000
     43     -36.4390      1.00000
     44     -35.4351      1.00000
     45     -35.4303      1.00000
     46     -35.4302      1.00000
     47     -35.4235      1.00000
     48     -35.4235      1.00000
     49     -25.3300      1.00000
     50     -25.2762      1.00000
     51     -25.2736      1.00000
     52     -25.2706      1.00000
     53     -25.2655      1.00000
     54     -25.2641      1.00000
     55     -25.2061      1.00000
     56     -25.1523      1.00000
     57     -25.1497      1.00000
     58     -25.1481      1.00000
     59     -25.1387      1.00000
     60     -25.1382      1.00000
     61     -25.1190      1.00000
     62     -25.0919      1.00000
     63     -25.0488      1.00000
     64     -25.0478      1.00000
     65     -25.0388      1.00000
     66     -25.0380      1.00000
     67     -25.0362      1.00000
     68     -25.0272      1.00000
     69     -25.0229      1.00000
     70     -25.0227      1.00000
     71     -25.0102      1.00000
     72     -25.0102      1.00000
     73     -22.9240      1.00000
     74     -22.8836      1.00000
     75     -22.8829      1.00000
     76     -22.8799      1.00000
     77     -22.8747      1.00000
     78     -22.8740      1.00000
     79     -22.8264      1.00000
     80     -22.7853      1.00000
     81     -22.7795      1.00000
     82     -22.7791      1.00000
     83     -22.7674      1.00000
     84     -22.7670      1.00000
     85     -22.7125      1.00000
     86     -22.6913      1.00000
     87     -22.6640      1.00000
     88     -22.6632      1.00000
     89     -22.6569      1.00000
     90     -22.6560      1.00000
     91     -22.6501      1.00000
     92     -22.6425      1.00000
     93     -22.6309      1.00000
     94     -22.6307      1.00000
     95     -22.6173      1.00000
     96     -22.6171      1.00000
     97     -21.3330      1.00000
     98     -19.7429      1.00000
     99     -19.7398      1.00000
    100     -19.7279      1.00000
    101     -19.7261      1.00000
    102     -19.7253      1.00000
    103     -19.7245      1.00000
    104     -19.7090      1.00000
    105     -19.7089      1.00000
    106     -17.3256      1.00000
    107     -17.3158      1.00000
    108     -17.3142      1.00000
    109     -17.3132      1.00000
    110     -17.3105      1.00000
    111     -17.2969      1.00000
    112     -17.2902      1.00000
    113     -17.2880      1.00000
    114     -17.2721      1.00000
    115     -17.2711      1.00000
    116     -17.2654      1.00000
    117     -17.2646      1.00000
    118     -17.2611      1.00000
    119     -17.2606      1.00000
    120     -17.2477      1.00000
    121     -17.2474      1.00000
    122     -14.2197      1.00000
    123     -14.2161      1.00000
    124     -14.1723      1.00000
    125     -14.1652      1.00000
    126     -14.1639      1.00000
    127     -14.1453      1.00000
    128     -14.1376      1.00000
    129     -14.1201      1.00000
    130     -14.1181      1.00000
    131     -14.1169      1.00000
    132     -14.0795      1.00000
    133     -14.0769      1.00000
    134     -14.0575      1.00000
    135     -14.0568      1.00000
    136     -14.0397      1.00000
    137     -14.0381      1.00000
    138     -13.8246      1.00000
    139     -13.7801      1.00000
    140     -13.7597      1.00000
    141     -13.7549      1.00000
    142     -13.4851      1.00000
    143     -13.4838      1.00000
    144     -13.4696      1.00000
    145     -13.4693      1.00000
    146     -11.6045      1.00000
    147     -11.5852      1.00000
    148     -11.5651      1.00000
    149     -11.5592      1.00000
    150     -11.5451      1.00000
    151     -11.4899      1.00000
    152     -11.4731      1.00000
    153     -11.4675      1.00000
    154     -11.2981      1.00000
    155     -11.2836      1.00000
    156     -11.2822      1.00000
    157     -11.2783      1.00000
    158     -11.2781      1.00000
    159     -11.2740      1.00000
    160     -11.2701      1.00000
    161     -11.2649      1.00000
    162     -10.9501      1.00000
    163     -10.9398      1.00000
    164     -10.9238      1.00000
    165     -10.8927      1.00000
    166     -10.8717      1.00000
    167     -10.8677      1.00000
    168     -10.8658      1.00000
    169     -10.8501      1.00000
    170     -10.8387      1.00000
    171     -10.8228      1.00000
    172     -10.8098      1.00000
    173     -10.8035      1.00000
    174     -10.4487      1.00000
    175     -10.4418      1.00000
    176     -10.4285      1.00000
    177     -10.3894      1.00000
    178     -10.3865      1.00000
    179     -10.3830      1.00000
    180     -10.3742      1.00000
    181     -10.3734      1.00000
    182     -10.3667      1.00000
    183     -10.3502      1.00000
    184     -10.3388      1.00000
    185     -10.3170      1.00000
    186      -9.7679      1.00000
    187      -9.7562      1.00000
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    192      -9.7219      1.00000
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    387      -2.3355      0.99999
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    470       3.0454      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -63.7607      1.00000
      2     -63.3028      1.00000
      3     -63.3011      1.00000
      4     -63.3009      1.00000
      5     -63.2954      1.00000
      6     -63.2953      1.00000
      7     -62.9721      1.00000
      8     -62.5927      1.00000
      9     -62.5892      1.00000
     10     -62.5892      1.00000
     11     -62.5833      1.00000
     12     -62.5833      1.00000
     13     -38.8905      1.00000
     14     -38.6080      1.00000
     15     -38.6076      1.00000
     16     -38.6071      1.00000
     17     -38.6018      1.00000
     18     -38.6017      1.00000
     19     -37.8510      1.00000
     20     -37.8428      1.00000
     21     -37.4511      1.00000
     22     -37.4501      1.00000
     23     -37.4500      1.00000
     24     -37.4443      1.00000
     25     -37.4445      1.00000
     26     -37.4444      1.00000
     27     -37.4392      1.00000
     28     -37.4391      1.00000
     29     -37.4321      1.00000
     30     -37.4319      1.00000
     31     -37.2578      1.00000
     32     -37.2296      1.00000
     33     -36.9521      1.00000
     34     -36.9502      1.00000
     35     -36.9500      1.00000
     36     -36.9464      1.00000
     37     -36.9444      1.00000
     38     -36.9443      1.00000
     39     -36.9402      1.00000
     40     -36.9402      1.00000
     41     -36.9331      1.00000
     42     -36.9330      1.00000
     43     -36.0834      1.00000
     44     -35.4350      1.00000
     45     -35.4303      1.00000
     46     -35.4302      1.00000
     47     -35.4235      1.00000
     48     -35.4234      1.00000
     49     -25.3273      1.00000
     50     -25.2762      1.00000
     51     -25.2736      1.00000
     52     -25.2706      1.00000
     53     -25.2655      1.00000
     54     -25.2641      1.00000
     55     -25.2038      1.00000
     56     -25.1523      1.00000
     57     -25.1497      1.00000
     58     -25.1481      1.00000
     59     -25.1387      1.00000
     60     -25.1381      1.00000
     61     -25.1158      1.00000
     62     -25.0886      1.00000
     63     -25.0488      1.00000
     64     -25.0478      1.00000
     65     -25.0388      1.00000
     66     -25.0380      1.00000
     67     -25.0362      1.00000
     68     -25.0272      1.00000
     69     -25.0229      1.00000
     70     -25.0227      1.00000
     71     -25.0102      1.00000
     72     -25.0101      1.00000
     73     -22.9209      1.00000
     74     -22.8836      1.00000
     75     -22.8829      1.00000
     76     -22.8799      1.00000
     77     -22.8747      1.00000
     78     -22.8740      1.00000
     79     -22.8237      1.00000
     80     -22.7853      1.00000
     81     -22.7795      1.00000
     82     -22.7791      1.00000
     83     -22.7674      1.00000
     84     -22.7670      1.00000
     85     -22.7094      1.00000
     86     -22.6880      1.00000
     87     -22.6640      1.00000
     88     -22.6632      1.00000
     89     -22.6569      1.00000
     90     -22.6560      1.00000
     91     -22.6501      1.00000
     92     -22.6426      1.00000
     93     -22.6309      1.00000
     94     -22.6307      1.00000
     95     -22.6173      1.00000
     96     -22.6171      1.00000
     97     -21.0195      1.00000
     98     -19.7428      1.00000
     99     -19.7397      1.00000
    100     -19.7279      1.00000
    101     -19.7261      1.00000
    102     -19.7253      1.00000
    103     -19.7244      1.00000
    104     -19.7090      1.00000
    105     -19.7089      1.00000
    106     -17.3256      1.00000
    107     -17.3158      1.00000
    108     -17.3142      1.00000
    109     -17.3131      1.00000
    110     -17.3101      1.00000
    111     -17.2966      1.00000
    112     -17.2903      1.00000
    113     -17.2881      1.00000
    114     -17.2721      1.00000
    115     -17.2711      1.00000
    116     -17.2654      1.00000
    117     -17.2646      1.00000
    118     -17.2610      1.00000
    119     -17.2604      1.00000
    120     -17.2478      1.00000
    121     -17.2475      1.00000
    122     -14.2197      1.00000
    123     -14.2161      1.00000
    124     -14.1724      1.00000
    125     -14.1646      1.00000
    126     -14.1636      1.00000
    127     -14.1452      1.00000
    128     -14.1370      1.00000
    129     -14.1201      1.00000
    130     -14.1180      1.00000
    131     -14.1169      1.00000
    132     -14.0796      1.00000
    133     -14.0769      1.00000
    134     -14.0577      1.00000
    135     -14.0569      1.00000
    136     -14.0396      1.00000
    137     -14.0381      1.00000
    138     -13.8241      1.00000
    139     -13.7801      1.00000
    140     -13.7587      1.00000
    141     -13.7537      1.00000
    142     -13.4851      1.00000
    143     -13.4838      1.00000
    144     -13.4694      1.00000
    145     -13.4691      1.00000
    146     -11.5995      1.00000
    147     -11.5851      1.00000
    148     -11.5631      1.00000
    149     -11.5576      1.00000
    150     -11.5450      1.00000
    151     -11.4867      1.00000
    152     -11.4730      1.00000
    153     -11.4675      1.00000
    154     -11.2949      1.00000
    155     -11.2828      1.00000
    156     -11.2817      1.00000
    157     -11.2781      1.00000
    158     -11.2759      1.00000
    159     -11.2740      1.00000
    160     -11.2686      1.00000
    161     -11.2642      1.00000
    162     -10.9501      1.00000
    163     -10.9390      1.00000
    164     -10.9198      1.00000
    165     -10.8920      1.00000
    166     -10.8716      1.00000
    167     -10.8658      1.00000
    168     -10.8651      1.00000
    169     -10.8474      1.00000
    170     -10.8358      1.00000
    171     -10.8228      1.00000
    172     -10.8088      1.00000
    173     -10.8025      1.00000
    174     -10.4445      1.00000
    175     -10.4407      1.00000
    176     -10.4280      1.00000
    177     -10.3893      1.00000
    178     -10.3865      1.00000
    179     -10.3783      1.00000
    180     -10.3727      1.00000
    181     -10.3723      1.00000
    182     -10.3655      1.00000
    183     -10.3473      1.00000
    184     -10.3376      1.00000
    185     -10.3162      1.00000
    186      -9.7645      1.00000
    187      -9.7527      1.00000
    188      -9.7510      1.00000
    189      -9.7422      1.00000
    190      -9.7386      1.00000
    191      -9.7262      1.00000
    192      -9.7204      1.00000
    193      -9.7130      1.00000
    194      -9.7028      1.00000
    195      -9.6810      1.00000
    196      -9.6577      1.00000
    197      -9.6423      1.00000
    198      -9.6229      1.00000
    199      -9.6223      1.00000
    200      -9.6187      1.00000
    201      -9.6176      1.00000
    202      -9.6159      1.00000
    203      -9.5986      1.00000
    204      -9.5911      1.00000
    205      -9.5830      1.00000
    206      -9.5751      1.00000
    207      -9.5600      1.00000
    208      -9.5560      1.00000
    209      -9.5555      1.00000
    210      -9.5485      1.00000
    211      -9.5473      1.00000
    212      -9.5407      1.00000
    213      -9.5397      1.00000
    214      -9.5355      1.00000
    215      -9.5313      1.00000
    216      -9.4671      1.00000
    217      -9.4453      1.00000
    218      -9.4345      1.00000
    219      -9.4114      1.00000
    220      -9.4095      1.00000
    221      -9.3756      1.00000
    222      -9.3655      1.00000
    223      -9.3528      1.00000
    224      -9.2496      1.00000
    225      -9.1990      1.00000
    226      -9.1774      1.00000
    227      -9.1446      1.00000
    228      -9.0212      1.00000
    229      -8.9890      1.00000
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    231      -8.9809      1.00000
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    235      -8.8787      1.00000
    236      -8.8687      1.00000
    237      -8.8666      1.00000
    238      -8.8373      1.00000
    239      -8.8266      1.00000
    240      -8.7911      1.00000
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    242      -8.7752      1.00000
    243      -8.7675      1.00000
    244      -8.6971      1.00000
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    246      -8.6878      1.00000
    247      -8.6254      1.00000
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    250      -8.5183      1.00000
    251      -7.3401      1.00000
    252      -7.2750      1.00000
    253      -7.2709      1.00000
    254      -7.2543      1.00000
    255      -7.2483      1.00000
    256      -7.2201      1.00000
    257      -7.2182      1.00000
    258      -7.1872      1.00000
    259      -7.1812      1.00000
    260      -7.1694      1.00000
    261      -7.1570      1.00000
    262      -7.1355      1.00000
    263      -7.1232      1.00000
    264      -7.1177      1.00000
    265      -7.1150      1.00000
    266      -7.1107      1.00000
    267      -7.0966      1.00000
    268      -7.0551      1.00000
    269      -7.0528      1.00000
    270      -7.0502      1.00000
    271      -7.0402      1.00000
    272      -7.0381      1.00000
    273      -7.0248      1.00000
    274      -7.0100      1.00000
    275      -7.0089      1.00000
    276      -7.0079      1.00000
    277      -6.9938      1.00000
    278      -6.9868      1.00000
    279      -6.7194      1.00000
    280      -6.6886      1.00000
    281      -6.6821      1.00000
    282      -6.6802      1.00000
    283      -6.6689      1.00000
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    285      -6.5250      1.00000
    286      -6.5195      1.00000
    287      -6.5061      1.00000
    288      -6.4952      1.00000
    289      -6.4906      1.00000
    290      -6.4805      1.00000
    291      -6.4719      1.00000
    292      -6.4623      1.00000
    293      -6.1437      1.00000
    294      -6.1144      1.00000
    295      -6.0813      1.00000
    296      -6.0126      1.00000
    297      -5.7879      1.00000
    298      -5.7034      1.00000
    299      -5.6985      1.00000
    300      -5.6846      1.00000
    301      -5.6799      1.00000
    302      -5.6657      1.00000
    303      -5.6639      1.00000
    304      -5.6198      1.00000
    305      -5.6124      1.00000
    306      -5.6096      1.00000
    307      -5.6085      1.00000
    308      -5.6037      1.00000
    309      -5.6011      1.00000
    310      -5.5994      1.00000
    311      -5.5957      1.00000
    312      -5.5877      1.00000
    313      -5.5813      1.00000
    314      -5.5620      1.00000
    315      -5.5550      1.00000
    316      -5.5499      1.00000
    317      -5.5329      1.00000
    318      -5.5310      1.00000
    319      -5.5258      1.00000
    320      -5.5139      1.00000
    321      -5.5100      1.00000
    322      -5.4994      1.00000
    323      -5.4908      1.00000
    324      -5.4726      1.00000
    325      -5.4648      1.00000
    326      -5.4641      1.00000
    327      -5.4455      1.00000
    328      -5.4409      1.00000
    329      -5.4310      1.00000
    330      -5.2380      1.00000
    331      -5.1764      1.00000
    332      -5.1652      1.00000
    333      -5.1558      1.00000
    334      -5.1534      1.00000
    335      -5.1444      1.00000
    336      -5.1268      1.00000
    337      -5.0441      1.00000
    338      -5.0432      1.00000
    339      -5.0329      1.00000
    340      -5.0276      1.00000
    341      -5.0226      1.00000
    342      -5.0216      1.00000
    343      -5.0123      1.00000
    344      -5.0039      1.00000
    345      -5.0021      1.00000
    346      -4.9994      1.00000
    347      -4.9940      1.00000
    348      -4.9856      1.00000
    349      -4.9615      1.00000
    350      -4.8807      1.00000
    351      -4.8746      1.00000
    352      -4.8544      1.00000
    353      -4.7371      1.00000
    354      -4.7267      1.00000
    355      -4.7217      1.00000
    356      -4.6970      1.00000
    357      -4.6954      1.00000
    358      -4.6929      1.00000
    359      -4.6893      1.00000
    360      -4.6802      1.00000
    361      -4.6800      1.00000
    362      -4.6361      1.00000
    363      -4.6244      1.00000
    364      -4.6150      1.00000
    365      -3.7811      1.00000
    366      -3.7731      1.00000
    367      -3.7707      1.00000
    368      -3.7652      1.00000
    369      -3.7623      1.00000
    370      -3.7119      1.00000
    371      -3.7117      1.00000
    372      -3.7044      1.00000
    373      -3.7032      1.00000
    374      -3.7031      1.00000
    375      -3.6974      1.00000
    376      -3.6950      1.00000
    377      -3.6945      1.00000
    378      -3.6821      1.00000
    379      -3.6798      1.00000
    380      -3.6795      1.00000
    381      -3.2493      1.00000
    382      -2.5179      1.00000
    383      -2.3975      1.00000
    384      -2.3580      1.00000
    385      -2.3495      1.00000
    386      -2.3355      0.99999
    387      -2.3225      0.99183
    388      -2.2907      0.01429
    389      -0.7374      0.00000
    390      -0.7207      0.00000
    391      -0.7188      0.00000
    392      -0.6746      0.00000
    393      -0.6644      0.00000
    394      -0.6601      0.00000
    395      -0.6572      0.00000
    396      -0.6540      0.00000
    397      -0.5111      0.00000
    398      -0.5075      0.00000
    399      -0.4938      0.00000
    400      -0.4424      0.00000
    401      -0.2526      0.00000
    402      -0.2452      0.00000
    403      -0.2359      0.00000
    404      -0.1576      0.00000
    405      -0.1527      0.00000
    406      -0.1419      0.00000
    407      -0.1324      0.00000
    408      -0.1291      0.00000
    409      -0.0470      0.00000
    410      -0.0316      0.00000
    411       0.2370      0.00000
    412       0.2729      0.00000
    413       0.2823      0.00000
    414       0.2847      0.00000
    415       0.3977      0.00000
    416       0.6077      0.00000
    417       0.6711      0.00000
    418       0.6754      0.00000
    419       0.6760      0.00000
    420       0.6832      0.00000
    421       0.6836      0.00000
    422       0.6901      0.00000
    423       0.6917      0.00000
    424       0.6927      0.00000
    425       0.7003      0.00000
    426       0.7004      0.00000
    427       0.7452      0.00000
    428       0.7586      0.00000
    429       0.7717      0.00000
    430       0.9637      0.00000
    431       1.0052      0.00000
    432       1.0245      0.00000
    433       1.0555      0.00000
    434       1.1128      0.00000
    435       1.1276      0.00000
    436       1.3219      0.00000
    437       1.8205      0.00000
    438       1.8752      0.00000
    439       1.8806      0.00000
    440       1.9051      0.00000
    441       1.9909      0.00000
    442       2.0101      0.00000
    443       2.1099      0.00000
    444       2.1383      0.00000
    445       2.1486      0.00000
    446       2.1843      0.00000
    447       2.2105      0.00000
    448       2.3009      0.00000
    449       2.3497      0.00000
    450       2.3997      0.00000
    451       2.4073      0.00000
    452       2.4547      0.00000
    453       2.5114      0.00000
    454       2.5331      0.00000
    455       2.5679      0.00000
    456       2.6475      0.00000
    457       2.6872      0.00000
    458       2.7223      0.00000
    459       2.7402      0.00000
    460       2.7523      0.00000
    461       2.7581      0.00000
    462       2.7802      0.00000
    463       2.8210      0.00000
    464       2.8429      0.00000
    465       2.8526      0.00000
    466       2.8579      0.00000
    467       2.8823      0.00000
    468       2.9141      0.00000
    469       2.9294      0.00000
    470       2.9728      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
 -4.657  13.145   0.003  -0.002  -0.031  -0.005   0.003   0.064
 13.145   3.191  -0.003   0.002   0.045   0.002  -0.001  -0.028
  0.003  -0.003 -20.076  -0.001  -0.002  11.068   0.001   0.004
 -0.002   0.002  -0.001 -20.076   0.001   0.001  11.069  -0.002
 -0.031   0.045  -0.002   0.001 -20.050   0.004  -0.002  11.013
 -0.005   0.002  11.068   0.001   0.004   4.547  -0.000  -0.003
  0.003  -0.001   0.001  11.069  -0.002  -0.000   4.546   0.001
  0.064  -0.028   0.004  -0.002  11.013  -0.003   0.001   4.581
 -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   0.001  -0.002  -0.000
 -0.012   0.010  -0.002  -0.001   0.031   0.002   0.001  -0.024
  0.002  -0.001   0.000  -0.035  -0.003  -0.000   0.031   0.002
  0.020  -0.017  -0.001  -0.001  -0.054   0.002   0.000   0.041
 -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   0.001  -0.002  -0.000
 -0.012   0.010  -0.002  -0.001   0.032   0.002   0.001  -0.025
  0.002  -0.001   0.000  -0.036  -0.003  -0.000   0.031   0.002
  0.020  -0.017  -0.001  -0.001  -0.055   0.002   0.000   0.042
 pseudopotential strength for first ion, spin component:           2
 -4.657  13.145   0.003  -0.002  -0.031  -0.005   0.003   0.064
 13.145   3.191  -0.003   0.002   0.045   0.002  -0.001  -0.028
  0.003  -0.003 -20.076  -0.001  -0.002  11.068   0.001   0.004
 -0.002   0.002  -0.001 -20.076   0.001   0.001  11.069  -0.002
 -0.031   0.045  -0.002   0.001 -20.050   0.004  -0.002  11.013
 -0.005   0.002  11.068   0.001   0.004   4.547  -0.000  -0.003
  0.003  -0.001   0.001  11.069  -0.002  -0.000   4.546   0.001
  0.064  -0.028   0.004  -0.002  11.013  -0.003   0.001   4.581
 -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   0.001  -0.002  -0.000
 -0.012   0.010  -0.002  -0.001   0.031   0.002   0.001  -0.024
  0.002  -0.001   0.000  -0.035  -0.003  -0.000   0.031   0.002
  0.020  -0.017  -0.001  -0.001  -0.054   0.002   0.000   0.041
 -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   0.001  -0.002  -0.000
 -0.012   0.010  -0.002  -0.001   0.032   0.002   0.001  -0.025
  0.002  -0.001   0.000  -0.036  -0.003  -0.000   0.031   0.002
  0.020  -0.017  -0.001  -0.001  -0.055   0.002   0.000   0.042
 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   0.001   0.092  -0.013  -0.154  -0.023  -0.001  -0.089
 -0.023   1.354   0.001  -0.000  -0.016  -0.008   0.004   0.134  -0.159   0.024  -0.516   0.082   0.949   0.094  -0.016   0.261
  0.000   0.001   2.002  -0.000   0.000  -0.042   0.000  -0.003  -0.006  -0.000  -0.004   0.000   0.006  -0.009  -0.000   0.003
 -0.000  -0.000  -0.000   2.002  -0.000   0.000  -0.042   0.002   0.000  -0.001   0.002  -0.005  -0.003  -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  -0.007  -0.089  -0.010   0.000  -0.041
  0.000  -0.008  -0.042   0.000  -0.003   0.104  -0.000   0.005  -0.040   0.006  -0.000   0.001   0.021   0.120  -0.003   0.004
 -0.000   0.004   0.000  -0.042   0.002  -0.000   0.101  -0.003   0.002   0.005   0.003  -0.038  -0.010  -0.002  -0.011   0.000
 -0.001   0.134  -0.003   0.002  -0.003   0.005  -0.003   0.039   0.024   0.002   0.112  -0.013  -0.193  -0.034  -0.003  -0.174
  0.023  -0.159  -0.006   0.000   0.012  -0.040   0.002   0.024   1.901  -0.283  -0.162  -0.059  -1.127  -2.248   0.314   0.231
  0.001   0.024  -0.000  -0.001   0.000   0.006   0.005   0.002  -0.283   3.274   2.397   0.019   1.369   0.314  -3.293  -2.854
  0.092  -0.516  -0.004   0.002   0.052  -0.000   0.003   0.112  -0.162   2.397   8.790  -0.308   0.241   0.231  -2.854  -9.697
 -0.013   0.082   0.000  -0.005  -0.007   0.001  -0.038  -0.013  -0.059   0.019  -0.308   1.691   0.373   0.058   0.024   0.303
 -0.154   0.949   0.006  -0.003  -0.089   0.021  -0.010  -0.193  -1.127   1.369   0.241   0.373   8.680   1.185  -1.631  -0.535
 -0.023   0.094  -0.009  -0.000  -0.010   0.120  -0.002  -0.034  -2.248   0.314   0.231   0.058   1.185   3.521  -0.323  -0.252
 -0.001  -0.016  -0.000   0.002   0.000  -0.003  -0.011  -0.003   0.314  -3.293  -2.854   0.024  -1.631  -0.323   4.055   3.160
 -0.089   0.261   0.003  -0.003  -0.041   0.004   0.000  -0.174   0.231  -2.854  -9.697   0.303  -0.535  -0.252   3.160  11.156
  0.012  -0.046  -0.000  -0.010   0.006  -0.002   0.118   0.018   0.058   0.024   0.302  -2.025  -0.384  -0.058  -0.075  -0.292
  0.150  -0.530  -0.006   0.003   0.069  -0.018   0.011   0.299   1.186  -1.631  -0.534  -0.384  -9.260  -1.226   1.807   0.564
 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        2.330   6.157   4.212  12.699
  2        2.331   6.157   4.212  12.700
  3        2.331   6.157   4.212  12.700
  4        2.330   6.156   4.212  12.699
  5        2.330   6.157   4.210  12.697
  6        2.330   6.156   4.212  12.698
  7        2.331   6.157   4.211  12.699
  8        2.331   6.157   4.211  12.700
  9        2.330   6.157   4.212  12.699
 10        2.330   6.157   4.211  12.697
 11        2.290   6.152   4.139  12.581
 12        2.301   6.208   4.007  12.517
 13        0.637   0.049   0.000   0.686
 14        0.638   0.049   0.000   0.686
 15        0.638   0.049   0.000   0.687
 16        0.638   0.049   0.000   0.687
 17        0.638   0.049   0.000   0.687
 18        0.638   0.049   0.000   0.687
 19        0.638   0.049   0.000   0.686
 20        0.637   0.049   0.000   0.686
 21        0.637   0.048   0.000   0.685
 22        0.637   0.048   0.000   0.686
 23        0.637   0.048   0.000   0.686
 24        0.637   0.048   0.000   0.686
 25        0.636   0.048   0.000   0.684
 26        0.637   0.048   0.000   0.686
 27        0.637   0.048   0.000   0.686
 28        0.637   0.048   0.000   0.686
 29        0.637   0.048   0.000   0.686
 30        0.636   0.048   0.000   0.684
 31        0.637   0.048   0.000   0.685
 32        0.637   0.048   0.000   0.686
 33        0.637   0.048   0.000   0.686
 34        0.637   0.048   0.000   0.685
 35        0.637   0.048   0.000   0.686
 36        0.637   0.048   0.000   0.685
 37        0.617   0.118   0.000   0.735
 38        0.862   1.699   0.000   2.561
 39        0.862   1.699   0.000   2.561
 40        0.863   1.705   0.000   2.568
 41        0.863   1.705   0.000   2.568
 42        0.863   1.705   0.000   2.568
 43        0.863   1.705   0.000   2.568
 44        0.862   1.699   0.000   2.561
 45        0.862   1.699   0.000   2.561
 46        0.863   1.705   0.000   2.568
 47        0.863   1.705   0.000   2.568
 48        0.863   1.703   0.000   2.565
 49        0.863   1.702   0.000   2.565
 50        0.862   1.699   0.000   2.560
 51        0.861   1.698   0.000   2.559
 52        0.862   1.702   0.000   2.565
 53        0.863   1.702   0.000   2.565
 54        0.861   1.698   0.000   2.559
 55        0.862   1.699   0.000   2.560
 56        0.862   1.700   0.000   2.561
 57        0.862   1.700   0.000   2.562
 58        0.863   1.705   0.000   2.568
 59        0.863   1.705   0.000   2.568
 60        0.862   1.700   0.000   2.562
 61        0.862   1.700   0.000   2.561
 62        0.865   1.789   0.000   2.655
 63        0.865   1.789   0.000   2.654
 64        0.868   1.799   0.000   2.667
 65        0.868   1.799   0.000   2.667
 66        0.868   1.799   0.000   2.667
 67        0.868   1.799   0.000   2.667
 68        0.865   1.789   0.000   2.654
 69        0.865   1.789   0.000   2.655
 70        0.868   1.799   0.000   2.667
 71        0.868   1.799   0.000   2.667
 72        0.866   1.792   0.000   2.658
 73        0.866   1.791   0.000   2.657
 74        0.865   1.789   0.000   2.654
 75        0.865   1.787   0.000   2.652
 76        0.866   1.791   0.000   2.657
 77        0.866   1.792   0.000   2.657
 78        0.865   1.787   0.000   2.652
 79        0.865   1.789   0.000   2.654
 80        0.864   1.785   0.000   2.649
 81        0.865   1.786   0.000   2.651
 82        0.868   1.799   0.000   2.667
 83        0.868   1.799   0.000   2.667
 84        0.865   1.786   0.000   2.651
 85        0.864   1.785   0.000   2.649
 86        0.874   1.763   0.000   2.637
 87        0.874   1.763   0.000   2.637
 88        0.877   1.771   0.000   2.648
 89        0.877   1.772   0.000   2.649
 90        0.877   1.772   0.000   2.649
 91        0.877   1.771   0.000   2.648
 92        0.874   1.763   0.000   2.637
 93        0.874   1.763   0.000   2.637
 94        0.873   1.764   0.000   2.637
 95        0.873   1.764   0.000   2.637
 96        0.873   1.765   0.000   2.637
 97        0.873   1.764   0.000   2.637
 98        0.873   1.761   0.000   2.634
 99        0.872   1.760   0.000   2.633
100        0.873   1.764   0.000   2.637
101        0.873   1.764   0.000   2.637
102        0.872   1.760   0.000   2.633
103        0.873   1.761   0.000   2.634
104        0.873   1.762   0.000   2.635
105        0.873   1.762   0.000   2.634
106        0.873   1.765   0.000   2.637
107        0.873   1.764   0.000   2.637
108        0.873   1.762   0.000   2.634
109        0.873   1.762   0.000   2.635
110        1.571   3.561   0.000   5.132
111        1.571   3.561   0.000   5.132
112        1.571   3.565   0.000   5.136
113        1.571   3.566   0.000   5.137
114        1.571   3.566   0.000   5.137
115        1.571   3.565   0.000   5.136
116        1.571   3.561   0.000   5.132
117        1.571   3.561   0.000   5.132
118        1.572   3.562   0.000   5.133
119        1.571   3.562   0.000   5.133
120        1.571   3.562   0.000   5.134
121        1.571   3.562   0.000   5.133
122        1.571   3.560   0.000   5.131
123        1.571   3.559   0.000   5.130
124        1.571   3.562   0.000   5.134
125        1.571   3.562   0.000   5.133
126        1.571   3.560   0.000   5.131
127        1.571   3.559   0.000   5.130
128        1.571   3.558   0.000   5.129
129        1.573   3.556   0.000   5.130
130        1.572   3.562   0.000   5.134
131        1.571   3.562   0.000   5.133
132        1.571   3.558   0.000   5.129
133        1.573   3.556   0.000   5.130
134        1.571   3.562   0.000   5.133
135        1.572   3.562   0.000   5.134
136        1.571   3.560   0.000   5.131
137        1.571   3.560   0.000   5.131
138        1.571   3.562   0.000   5.133
139        1.572   3.562   0.000   5.133
140        1.571   3.560   0.000   5.131
141        1.571   3.560   0.000   5.131
142        1.571   3.563   0.000   5.134
143        1.571   3.562   0.000   5.134
144        1.571   3.561   0.000   5.131
145        1.571   3.561   0.000   5.132
146        1.574   3.558   0.000   5.131
147        1.571   3.559   0.000   5.130
148        1.571   3.565   0.000   5.137
149        1.571   3.565   0.000   5.136
150        1.571   3.563   0.000   5.134
151        1.571   3.563   0.000   5.134
152        1.571   3.565   0.000   5.136
153        1.571   3.565   0.000   5.137
154        1.574   3.558   0.000   5.131
155        1.571   3.559   0.000   5.130
156        1.571   3.561   0.000   5.132
157        1.571   3.561   0.000   5.131
158        1.574   3.485   0.000   5.060
------------------------------------------------
tot      183.253 375.837  50.261 609.351
 


 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        0.078   0.005   0.619   0.702
 12        0.012   0.052  -0.022   0.043
 13        0.000  -0.000   0.000   0.000
 14        0.000  -0.000   0.000   0.000
 15       -0.000   0.000   0.000  -0.000
 16       -0.000   0.000   0.000  -0.000
 17       -0.000   0.000   0.000  -0.000
 18       -0.000   0.000   0.000  -0.000
 19        0.000  -0.000   0.000   0.000
 20        0.000  -0.000   0.000   0.000
 21       -0.000   0.000   0.000  -0.000
 22       -0.000   0.000   0.000  -0.000
 23       -0.000   0.000   0.000  -0.000
 24       -0.000   0.000   0.000  -0.000
 25        0.000   0.000   0.000   0.000
 26        0.000  -0.000   0.000   0.000
 27       -0.000   0.000   0.000  -0.000
 28       -0.000   0.000   0.000  -0.000
 29        0.000  -0.000   0.000   0.000
 30        0.000   0.000   0.000   0.000
 31        0.000  -0.000   0.000   0.000
 32        0.000  -0.000   0.000   0.000
 33       -0.000   0.000   0.000  -0.000
 34       -0.000   0.000   0.000  -0.000
 35        0.000  -0.000   0.000   0.000
 36        0.000  -0.000   0.000   0.000
 37       -0.002   0.003   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  -0.001   0.000  -0.001
 57        0.000  -0.001   0.000  -0.001
 58        0.000   0.000   0.000   0.000
 59        0.000   0.000   0.000   0.000
 60        0.000  -0.001   0.000  -0.001
 61       -0.000  -0.001   0.000  -0.001
 62        0.000   0.000   0.000   0.000
 63        0.000   0.000   0.000   0.000
 64       -0.000  -0.000   0.000  -0.000
 65       -0.000  -0.000   0.000  -0.000
 66       -0.000  -0.000   0.000  -0.000
 67       -0.000  -0.000   0.000  -0.000
 68        0.000   0.000   0.000   0.000
 69        0.000   0.000   0.000   0.000
 70       -0.000  -0.000   0.000  -0.000
 71       -0.000  -0.000   0.000  -0.000
 72       -0.000  -0.000   0.000  -0.000
 73       -0.000  -0.000   0.000  -0.000
 74        0.000   0.000   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   0.001   0.000   0.001
 81        0.000   0.000   0.000   0.000
 82       -0.000  -0.000   0.000  -0.000
 83       -0.000  -0.000   0.000  -0.000
 84        0.000   0.000   0.000   0.000
 85        0.000   0.000   0.000   0.001
 86       -0.000  -0.000   0.000  -0.000
 87       -0.000  -0.000   0.000  -0.000
 88        0.000   0.000   0.000   0.000
 89        0.000   0.000   0.000   0.000
 90        0.000   0.000   0.000   0.000
 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   0.000   0.000   0.000
 96        0.000   0.000   0.000   0.000
 97        0.000   0.000   0.000   0.000
 98        0.000  -0.000   0.000  -0.000
 99       -0.000  -0.000   0.000  -0.000
100        0.000   0.000   0.000   0.000
101        0.000   0.000   0.000   0.000
102       -0.000  -0.000   0.000  -0.000
103        0.000  -0.000   0.000  -0.000
104       -0.000  -0.000   0.000  -0.000
105       -0.000  -0.000   0.000  -0.000
106        0.000   0.000   0.000   0.000
107        0.000   0.000   0.000   0.000
108       -0.000  -0.000   0.000  -0.000
109       -0.000  -0.000   0.000  -0.000
110        0.000   0.000   0.000   0.000
111       -0.000  -0.000   0.000  -0.000
112       -0.000  -0.000   0.000  -0.000
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  -0.004   0.000  -0.004
129        0.000   0.003   0.000   0.003
130       -0.000  -0.000   0.000  -0.000
131       -0.000  -0.000   0.000  -0.000
132       -0.000  -0.004   0.000  -0.004
133        0.000   0.003   0.000   0.003
134       -0.000  -0.000   0.000  -0.000
135       -0.000  -0.000   0.000  -0.000
136        0.000   0.000   0.000   0.000
137       -0.000  -0.000   0.000  -0.000
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   0.002   0.000   0.002
147        0.000   0.003   0.000   0.003
148       -0.000  -0.000   0.000  -0.000
149       -0.000  -0.000   0.000  -0.000
150       -0.000  -0.000   0.000  -0.000
151       -0.000  -0.000   0.000  -0.000
152       -0.000  -0.000   0.000  -0.000
153       -0.000  -0.000   0.000  -0.000
154        0.000   0.002   0.000   0.002
155        0.000   0.003   0.000   0.003
156        0.000   0.000   0.000   0.000
157        0.000   0.000   0.000   0.000
158        0.004   0.173   0.000   0.177
------------------------------------------------
tot        0.092   0.237   0.600   0.929
 
    FORLOC:  cpu time    0.1718: real time    0.1718
    FORNL :  cpu time    6.0597: real time    6.0646
    STRESS:  cpu time    8.7775: real time    8.7815
    FORCOR:  cpu time    0.7366: real time    0.7377
    OFIELD:  cpu time    0.0016: real time    0.0020

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

         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)  -10.44832

 E6    (eV) :    -6.9723
 E8    (eV) :    -3.4760
 % E8        : 33.27
    FORVDW:  cpu time    1.1553: real time    1.4025

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   661.60050   661.60050   661.60050
  Ewald   12186.00787 11070.14493 12544.08192  1049.95098   -60.37619  -388.89818
  Hartree 28153.50382 27170.85922 28425.45332   892.67090   -86.15378  -349.38668
  E(xc)   -3438.13370 -3438.28513 -3437.92001     0.29471     0.12113    -0.07122
  Local  -50679.63484-48565.35794-51300.13863 -1948.45905   157.92442   748.02482
  n-local -1830.59818 -1829.02383 -1832.51225    -0.64939    -0.66686    -2.15752
  augment   709.06188   707.49448   708.56345     0.69115    -0.82821    -0.61925
  Kinetic 14248.60371 14238.27109 14239.17903     1.60163    -9.74750    -6.84619
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -4.19475    -4.08184    -4.24825    -0.09375    -0.00204     0.00373
  -------------------------------------------------------------------------------------
  Total       6.21631    11.62150     4.05907    -3.99282     0.27097     0.04950
  in kB       1.99869     3.73659     1.30509    -1.28379     0.08712     0.01592
  external pressure =        2.35 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 -.731E+02 0.389E+02   -.117E+04 0.730E+02 -.388E+02   -.249E+01 0.104E+00 -.421E-01
   -.116E+04 0.683E+02 -.526E+02   0.115E+04 -.682E+02 0.525E+02   0.249E+01 -.884E-01 0.573E-01
   -.299E+02 0.687E+03 -.932E+03   0.299E+02 -.686E+03 0.930E+03   -.148E-01 -.147E+01 0.202E+01
   0.206E+02 -.708E+03 0.941E+03   -.206E+02 0.706E+03 -.939E+03   0.183E-01 0.149E+01 -.201E+01
   0.565E+03 -.395E+03 -.932E+03   -.563E+03 0.395E+03 0.930E+03   -.123E+01 0.795E+00 0.203E+01
   -.588E+03 0.393E+03 0.939E+03   0.587E+03 -.393E+03 -.937E+03   0.129E+01 -.762E+00 -.199E+01
   0.564E+03 -.103E+04 -.203E+01   -.563E+03 0.103E+04 0.203E+01   -.121E+01 0.220E+01 -.468E-03
   -.569E+03 0.103E+04 -.576E+01   0.568E+03 -.102E+04 0.576E+01   0.121E+01 -.219E+01 0.232E-02
   0.569E+03 0.103E+04 0.354E+02   -.567E+03 -.103E+04 -.354E+02   -.125E+01 -.216E+01 -.377E-02
   -.561E+03 -.101E+04 -.531E+02   0.559E+03 0.101E+04 0.530E+02   0.126E+01 0.216E+01 0.849E-01
   0.595E+03 0.315E+03 0.982E+03   -.596E+03 -.315E+03 -.982E+03   0.421E+00 -.334E+00 0.301E+00
   -.430E+03 -.209E+03 -.696E+03   0.432E+03 0.211E+03 0.701E+03   -.225E+01 -.201E+01 -.428E+01
   0.732E+02 -.303E+02 -.337E+02   -.784E+02 0.312E+02 0.365E+02   0.523E+01 -.831E+00 -.282E+01
   -.732E+02 0.285E+02 0.345E+02   0.784E+02 -.293E+02 -.374E+02   -.520E+01 0.726E+00 0.291E+01
   -.705E+02 -.387E+02 -.227E+02   0.758E+02 0.416E+02 0.226E+02   -.529E+01 -.291E+01 0.852E-01
   0.712E+02 0.392E+02 0.219E+02   -.765E+02 -.421E+02 -.218E+02   0.529E+01 0.291E+01 -.851E-01
   -.779E+01 -.425E+01 0.837E+02   0.976E+01 0.534E+01 -.893E+02   -.198E+01 -.109E+01 0.560E+01
   0.687E+01 0.384E+01 -.832E+02   -.884E+01 -.492E+01 0.888E+02   0.198E+01 0.108E+01 -.560E+01
   0.151E+02 0.771E+02 -.345E+02   -.173E+02 -.819E+02 0.374E+02   0.219E+01 0.479E+01 -.288E+01
   -.134E+02 -.780E+02 0.340E+02   0.155E+02 0.828E+02 -.369E+02   -.206E+01 -.484E+01 0.288E+01
   0.651E+02 -.516E+02 -.338E+02   -.683E+02 0.557E+02 0.367E+02   0.325E+01 -.412E+01 -.289E+01
   -.660E+02 0.517E+02 0.337E+02   0.692E+02 -.558E+02 -.366E+02   -.325E+01 0.412E+01 0.288E+01
   0.752E+02 -.465E+02 -.184E+02   -.804E+02 0.496E+02 0.181E+02   0.512E+01 -.308E+01 0.243E+00
   -.748E+02 0.463E+02 0.178E+02   0.800E+02 -.494E+02 -.175E+02   -.512E+01 0.308E+01 -.242E+00
   -.663E+02 -.410E+02 -.360E+02   0.698E+02 0.449E+02 0.389E+02   -.352E+01 -.391E+01 -.289E+01
   0.677E+02 0.459E+02 0.364E+02   -.712E+02 -.498E+02 -.393E+02   0.348E+01 0.394E+01 0.286E+01
   -.871E+01 0.826E+02 -.339E+02   0.104E+02 -.876E+02 0.368E+02   -.174E+01 0.494E+01 -.289E+01
   0.833E+01 -.833E+02 0.340E+02   -.101E+02 0.882E+02 -.368E+02   0.174E+01 -.494E+01 0.289E+01
   0.368E+00 0.881E+01 0.891E+02   -.296E+00 -.108E+02 -.947E+02   -.858E-01 0.198E+01 0.565E+01
   -.290E+01 -.609E+01 -.856E+02   0.285E+01 0.804E+01 0.912E+02   0.491E-01 -.195E+01 -.568E+01
   -.701E+02 -.320E+02 -.364E+02   0.752E+02 0.328E+02 0.393E+02   -.515E+01 -.806E+00 -.295E+01
   0.752E+02 0.333E+02 0.362E+02   -.803E+02 -.341E+02 -.390E+02   0.517E+01 0.858E+00 0.288E+01
   0.881E+00 0.884E+02 -.185E+02   -.102E+01 -.944E+02 0.183E+02   0.136E+00 0.598E+01 0.237E+00
   -.970E+00 -.879E+02 0.178E+02   0.111E+01 0.939E+02 -.175E+02   -.143E+00 -.598E+01 -.241E+00
   0.697E+01 -.413E+01 0.894E+02   -.860E+01 0.522E+01 -.951E+02   0.163E+01 -.109E+01 0.565E+01
   -.809E+01 0.195E+01 -.848E+02   0.980E+01 -.304E+01 0.904E+02   -.171E+01 0.108E+01 -.564E+01
   -.141E+02 -.113E+03 -.981E+02   0.119E+02 0.121E+03 0.101E+03   0.216E+01 -.740E+01 -.247E+01
   -.530E+01 -.165E+02 0.232E+03   0.545E+01 0.153E+02 -.238E+03   -.135E+00 0.128E+01 0.576E+01
   0.128E+02 0.163E+02 -.233E+03   -.129E+02 -.151E+02 0.239E+03   0.146E+00 -.125E+01 -.578E+01
   0.363E+02 0.212E+03 -.109E+03   -.368E+02 -.218E+03 0.110E+03   0.491E+00 0.592E+01 -.825E+00
   -.326E+02 -.212E+03 0.107E+03   0.331E+02 0.218E+03 -.108E+03   -.497E+00 -.592E+01 0.840E+00
   0.211E+03 -.783E+02 -.836E+02   -.215E+03 0.817E+02 0.863E+02   0.411E+01 -.339E+01 -.277E+01
   -.213E+03 0.751E+02 0.857E+02   0.217E+03 -.785E+02 -.885E+02   -.409E+01 0.340E+01 0.277E+01
   -.201E+03 -.101E+03 -.665E+02   0.205E+03 0.104E+03 0.690E+02   -.401E+01 -.353E+01 -.253E+01
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 -----------------------------------------------------------------------------------------------
   0.228E+02 -.184E+02 0.161E+02   0.125E-11 0.131E-11 -.568E-12   -.228E+02 0.184E+02 -.161E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     28.16571     10.85914      7.85880         0.005693     -0.001730     -0.000107
     10.95089     10.70611      7.94196        -0.000118      0.000683      0.000632
     20.03446     15.69845      0.83686         0.000297      0.000741      0.000629
     19.09854      5.87577     14.95120         0.000232     -0.004296      0.003496
     23.96730      8.53290      0.83854         0.004347     -0.000914     -0.001126
     15.16302     13.02933     14.95332        -0.001016      0.002405      0.002836
     23.54295      3.54022      7.89543         0.004488     -0.008796     -0.000008
     15.58624     18.02160      7.89902        -0.005406      0.007390     -0.001189
     24.23528     18.01654      7.85670         0.000751      0.003009      0.001279
     14.89152      3.54379      7.93798        -0.000252     -0.002857      0.002713
     23.79849     13.12327     14.96420         0.011599      0.000457      0.014745
     15.41355      8.45792      0.94962         0.002568      0.007434      0.009050
      7.83866      9.79808      3.65230         0.004135     -0.011210      0.003952
     31.28155     11.78000     12.12631         0.000559      0.003791      0.004073
     11.74554      6.47975      8.49211        -0.004884     -0.000837     -0.001321
     27.38168     15.08599      7.30026         0.002672      0.003221     -0.001569
      6.78298      3.73668      0.21531        -0.003391     -0.000063      0.003461
     32.34239     17.82797     15.57858        -0.000263      0.001752     -0.005079
     12.44778      1.40028      3.65892         0.000971      0.004041      0.003588
     26.65964     20.17072     12.12984         0.009352     -0.008597      0.000016
     23.93904      5.00956      3.71620         0.002354     -0.002633     -0.002483
     34.50780     16.55274     12.08019        -0.005262      0.001984      0.000418
     26.75823      6.57146      8.42573         0.003255     -0.003636      0.000093
     12.36860     14.99014      7.36854        -0.005265      0.002407      0.002660
     14.82447      4.99980      3.66667        -0.008498      0.003059      0.002489
     24.34425     16.53182     12.13465         0.003395      0.005825     -0.011779
     17.04265     17.55932      3.71623         0.000976      0.006120     -0.002273
     22.08674      4.00367     12.07621         0.001685     -0.004159      0.000958
     10.03832      8.64204      0.12711        -0.013124     -0.003185      0.001100
     29.11209     12.87952     15.68849         0.000621      0.008360     -0.003877
     12.14990      9.80901      3.70253        -0.000768     -0.003439     -0.007357
     26.97037     11.71262     12.13039         0.005292      0.006747     -0.000711
      9.52114      2.79170      8.42640        -0.000538      0.005113     -0.003007
     19.26663      2.44115      7.36791        -0.000657     -0.004339     -0.000231
     12.68616      3.83238      0.10669        -0.004573      0.001156      0.007388
     26.49807     17.72424     15.67632        -0.004123     -0.005323     -0.004839
     16.07153      9.98675      2.86761        -0.011734      0.004343     -0.011594
      9.96476     10.23510      5.24593         0.010204     -0.006949     -0.000965
     29.14979     11.32386     10.55692        -0.003289      0.003705     -0.000686
      9.67673      8.13686      8.36919        -0.001175      0.002215      0.000578
     29.44544     13.42733      7.42774        -0.003490     -0.002277      0.000032
      7.74679      1.47335      1.20226         0.001611     -0.000191     -0.003296
     31.38342     20.09523     14.58850         0.000070      0.002489      0.000022
     11.52516      1.60751      1.14433        -0.001569      0.004132      0.001105
     27.61330     19.96448     14.63991         0.002730     -0.010962      0.005273
      5.38617      5.76280      1.20297         0.003491      0.001078     -0.001226
     33.73797     15.79947     14.59032         0.006566     -0.000361     -0.002390
      7.06775      3.90298      8.34166        -0.008592     -0.001377      0.000301
     32.06124     17.65876      7.45360         0.007803      0.000425     -0.001696
     13.97486      2.95561      5.23901        -0.001821      0.003312      0.004826
     25.15563     18.59714     10.55645         0.002969     -0.006855     -0.000246
      5.21906      2.87778      5.25123        -0.002133     -0.004402      0.006513
     33.91084     18.68445     10.54334         0.001471      0.004183     -0.008006
      7.52542      8.88033      1.14737         0.003285     -0.006998     -0.001727
     31.60974     12.67497     14.64435         0.002747      0.005527      0.002567
     12.51792      8.96491      1.16261         0.009982      0.005762     -0.016587
     26.63350     12.57277     14.67618        -0.003260      0.000092     -0.000169
     12.03958      3.84592      8.36391        -0.001570     -0.003363      0.004606
     27.08866     17.71863      7.42624        -0.005360     -0.003590      0.002710
     14.28611      5.75848      1.13670         0.001183      0.003226     -0.001627
     24.89222     15.79393     14.68097        -0.018722     -0.010287      0.004217
      9.99157      9.86349      3.82090         0.004968     -0.003541      0.001142
     29.12872     11.68487     11.98485        -0.000290      0.004498      0.000654
      9.59908      6.67856      8.48656        -0.004443      0.000076      0.000638
     29.52703     14.88512      7.30772         0.005935     -0.001073     -0.001979
      6.80798      2.37026      1.88120        -0.000145     -0.003795      0.001515
     32.32017     19.19452     13.91160         0.000204      0.002015     -0.002931
     12.48507      2.50814      1.80552        -0.002220      0.002394      0.003009
     26.66159     19.05462     13.97972         0.002517     -0.005126      0.003125
      5.64157      4.48933      1.88115        -0.001826      0.003733      0.001665
     33.48301     17.07343     13.91300         0.003359     -0.000642     -0.002522
      8.34892      4.60921      8.46067         0.003880      0.001162     -0.001488
     30.77958     16.95314      7.33406        -0.005881     -0.002448     -0.000241
     13.68485      3.16565      3.80954        -0.002008      0.004012      0.001467
     25.45606     18.38300     11.98412         0.000870     -0.007062      0.000823
      5.58500      3.07776      3.84357         0.001638      0.002569     -0.006419
     33.54415     18.48495     11.95069        -0.002784     -0.003134      0.004087
      8.80131      9.20179      1.81289         0.005034     -0.005177     -0.002820
     30.33426     12.34391     13.98487        -0.001542      0.005061      0.000732
     11.22888      9.23715      1.83066         0.003495      0.002003     -0.005198
     27.90939     12.28854     13.99187        -0.004208      0.005345      0.002675
     10.76611      4.56005      8.48433        -0.002335     -0.004320      0.001783
     28.36246     17.00494      7.30669         0.001277      0.004747      0.000406
     13.83293      4.52372      1.80530        -0.000954      0.006892     -0.001078
     25.33959     17.02077     13.99050        -0.005359     -0.002845      0.000979
      8.78703      9.64871      3.14010         0.001729     -0.005894      0.001150
     30.33855     11.91012     12.65334        -0.002171      0.004313      0.002412
     10.79334      5.95565      8.50634         0.003460      0.001727     -0.000799
     28.33410     15.60954      7.28594        -0.006799     -0.002830     -0.000005
      6.42772      3.54149      1.22384         0.001840      0.001535     -0.007046
     32.69788     18.02266     14.56996        -0.001868     -0.001595      0.003881
     12.84644      2.26784      3.13705        -0.000711      0.005346      0.000630
     26.28389     19.29356     12.65281         0.003877     -0.004600     -0.001952
      5.21106      4.26087      3.19210        -0.000201      0.000070      0.000693
     33.91613     17.30184     12.60291        -0.000153     -0.000529     -0.001335
      8.37070      6.01019      8.46872        -0.002381      0.003239     -0.000797
     30.75646     15.55203      7.32574        -0.000487     -0.000989      0.000479
     14.18454      4.29199      3.14259        -0.004660      0.007785      0.003723
     24.97819     17.24777     12.65453        -0.001261     -0.005007      0.000543
      6.38421      2.12859      3.19218         0.000509     -0.000639      0.000835
     32.74488     19.43470     12.60086        -0.001437      0.002588     -0.001583
     10.02308      9.00068      1.15466         0.003152     -0.002358     -0.003082
     29.11946     12.52802     14.65821        -0.001160      0.008340     -0.000566
     11.21402      9.65990      3.16708         0.003767     -0.003558     -0.010139
     27.91143     11.87046     12.65424        -0.001396      0.007468      0.001236
      9.54470      3.87897      8.46834         0.000709     -0.001555     -0.001205
     29.58450     17.68485      7.32513        -0.000790      0.000703      0.000115
     12.98054      3.63522      1.13596        -0.002932      0.007589      0.001977
     26.18893     17.91920     14.65103        -0.005852     -0.008238     -0.001939
     28.14921     10.45272      5.82288        -0.004741     -0.004835     -0.005216
     10.96500     11.11052      9.97752         0.008808      0.002800      0.005659
     28.27640     12.87845      7.46761        -0.007385      0.006219     -0.005137
     10.84475      8.68764      8.33120         0.007378     -0.004110      0.008542
     30.98336     19.78363     15.77676         0.009036     -0.003722      0.007507
      8.14738      1.78772      0.01471        -0.007617      0.006213     -0.004967
     21.46573     16.88015      1.76553         0.002709     -0.000740      0.010383
     17.66827      4.69390     14.01952        -0.001439     -0.003232     -0.007705
     24.07157      6.70700      1.81033         0.003446      0.001931      0.008668
     15.05449     14.85623     13.98278         0.005632      0.001741     -0.009963
     25.29271      4.58380      8.26317         0.000628      0.008241      0.000680
     13.83632     16.97774      7.53180        -0.001177     -0.009167     -0.000771
     14.61965      3.85708      5.89988         0.001806      0.007860     -0.001025
     24.50849     17.69701      9.89522        -0.000638     -0.013572      0.003511
     23.16251      3.41275      9.92674        -0.004409      0.006174      0.004189
     15.96729     18.14920      5.86767         0.004767     -0.006441     -0.005158
     22.13472      7.98736      0.02047        -0.005303      0.003348      0.003980
     16.99947     13.57003     15.76980         0.010903     -0.006645     -0.004440
     25.51879     12.43082     14.03383         0.001604     -0.014341     -0.011950
     13.61563      9.12318      1.81182         0.008299      0.020511     -0.005386
     16.72918      2.67047      7.55289         0.005704      0.003687      0.006574
     22.39825     18.89356      8.23922        -0.008938     -0.007619      0.002034
     23.35939     11.24354     15.72461        -0.001779     -0.015820     -0.009565
     15.81589     10.33284      0.08894        -0.016013      0.007008      0.014657
     27.92085      8.83781      8.24354        -0.008536     -0.003995      0.000642
     11.20013     12.72487      7.55452         0.008699      0.002969      0.003031
     28.04293     11.26096      9.89551        -0.006149      0.003758      0.004888
     11.07125     10.30152      5.90734         0.009957     -0.006339     -0.003692
     20.58434      4.80573     13.98048         0.002611      0.003000     -0.008983
     18.54775     16.76298      1.80903        -0.000026     -0.000653      0.009413
     20.53846      7.13482     15.76717         0.001230      0.008410     -0.003537
     18.59799     14.43980      0.01841         0.000379     -0.011300      0.003844
     23.85818      3.78784      5.86438        -0.003365      0.008123     -0.004148
     15.27181     17.77412      9.93046         0.003715     -0.008891      0.002848
     25.73472      9.11033      1.76684         0.004905      0.000137      0.008266
     13.40032     12.44981     14.02262        -0.000866     -0.002839     -0.009569
     15.01928      6.59226      1.78535         0.002801      0.001117      0.006743
     24.15081     14.94367     14.04622        -0.010626      0.005748     -0.009862
     33.25835     15.62820     15.77755         0.004033      0.010489      0.007844
      5.86642      5.93304      0.01560         0.004825     -0.008749     -0.008119
     21.72727      2.61649      7.52856        -0.007723      0.006349     -0.000776
     17.40209     18.94512      8.26676         0.007203     -0.006957      0.000359
     25.99846     17.02623      7.46655         0.000545     -0.011097     -0.002729
     13.13016      4.53721      8.32357        -0.000190      0.007708      0.010843
     17.18514      7.78299      0.08952         0.004677      0.002711      0.006731
     21.98751     13.75438     15.74013        -0.010444      0.005431     -0.010378
     23.88776     18.21589      5.81984        -0.006411     -0.006093     -0.005354
     15.23808      3.33926      9.97689         0.006466      0.000841      0.006930
     16.34514      9.09288      2.58511        -0.001457      0.003815      0.001255
 -----------------------------------------------------------------------------------
    total drift:                                0.001468     -0.000267      0.000460


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1234.63107919 eV

  energy  without entropy=    -1234.63054178  energy(sigma->0) =    -1234.63081048
 


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


    POTLOK:  cpu time    0.7850: real time    0.7862


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


 stress matrix after NEB project (eV)
      6.21631     -3.99282      0.04950
     -3.99282     11.62150      0.27097
      0.04950      0.27097      4.05907
  FORCES: max atom, RMS     0.022812    0.009113
  FORCE total and by dimension    0.114548    0.020511
  Stress total and by dimension   14.906868   11.621497
 writing wavefunctions
     LOOP+:  cpu time   98.8990: real time   99.5579
    4ORBIT:  cpu time    0.0001: real time    0.0005
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        2.330   6.157   4.212  12.699
  2        2.331   6.157   4.212  12.700
  3        2.331   6.157   4.212  12.700
  4        2.330   6.156   4.212  12.699
  5        2.330   6.157   4.210  12.697
  6        2.330   6.156   4.212  12.698
  7        2.331   6.157   4.211  12.699
  8        2.331   6.157   4.211  12.700
  9        2.330   6.157   4.212  12.699
 10        2.330   6.157   4.211  12.697
 11        2.290   6.152   4.139  12.581
 12        2.301   6.208   4.007  12.517
 13        0.637   0.049   0.000   0.686
 14        0.638   0.049   0.000   0.686
 15        0.638   0.049   0.000   0.687
 16        0.638   0.049   0.000   0.687
 17        0.638   0.049   0.000   0.687
 18        0.638   0.049   0.000   0.687
 19        0.638   0.049   0.000   0.686
 20        0.637   0.049   0.000   0.686
 21        0.637   0.048   0.000   0.685
 22        0.637   0.048   0.000   0.686
 23        0.637   0.048   0.000   0.686
 24        0.637   0.048   0.000   0.686
 25        0.636   0.048   0.000   0.684
 26        0.637   0.048   0.000   0.686
 27        0.637   0.048   0.000   0.686
 28        0.637   0.048   0.000   0.686
 29        0.637   0.048   0.000   0.686
 30        0.636   0.048   0.000   0.684
 31        0.637   0.048   0.000   0.685
 32        0.637   0.048   0.000   0.686
 33        0.637   0.048   0.000   0.686
 34        0.637   0.048   0.000   0.685
 35        0.637   0.048   0.000   0.686
 36        0.637   0.048   0.000   0.685
 37        0.617   0.118   0.000   0.735
 38        0.862   1.699   0.000   2.561
 39        0.862   1.699   0.000   2.561
 40        0.863   1.705   0.000   2.568
 41        0.863   1.705   0.000   2.568
 42        0.863   1.705   0.000   2.568
 43        0.863   1.705   0.000   2.568
 44        0.862   1.699   0.000   2.561
 45        0.862   1.699   0.000   2.561
 46        0.863   1.705   0.000   2.568
 47        0.863   1.705   0.000   2.568
 48        0.863   1.703   0.000   2.565
 49        0.863   1.702   0.000   2.565
 50        0.862   1.699   0.000   2.560
 51        0.861   1.698   0.000   2.559
 52        0.862   1.702   0.000   2.565
 53        0.863   1.702   0.000   2.565
 54        0.861   1.698   0.000   2.559
 55        0.862   1.699   0.000   2.560
 56        0.862   1.700   0.000   2.561
 57        0.862   1.700   0.000   2.562
 58        0.863   1.705   0.000   2.568
 59        0.863   1.705   0.000   2.568
 60        0.862   1.700   0.000   2.562
 61        0.862   1.700   0.000   2.561
 62        0.865   1.789   0.000   2.655
 63        0.865   1.789   0.000   2.654
 64        0.868   1.799   0.000   2.667
 65        0.868   1.799   0.000   2.667
 66        0.868   1.799   0.000   2.667
 67        0.868   1.799   0.000   2.667
 68        0.865   1.789   0.000   2.654
 69        0.865   1.789   0.000   2.655
 70        0.868   1.799   0.000   2.667
 71        0.868   1.799   0.000   2.667
 72        0.866   1.792   0.000   2.658
 73        0.866   1.791   0.000   2.657
 74        0.865   1.789   0.000   2.654
 75        0.865   1.787   0.000   2.652
 76        0.866   1.791   0.000   2.657
 77        0.866   1.792   0.000   2.657
 78        0.865   1.787   0.000   2.652
 79        0.865   1.789   0.000   2.654
 80        0.864   1.785   0.000   2.649
 81        0.865   1.786   0.000   2.651
 82        0.868   1.799   0.000   2.667
 83        0.868   1.799   0.000   2.667
 84        0.865   1.786   0.000   2.651
 85        0.864   1.785   0.000   2.649
 86        0.874   1.763   0.000   2.637
 87        0.874   1.763   0.000   2.637
 88        0.877   1.771   0.000   2.648
 89        0.877   1.772   0.000   2.649
 90        0.877   1.772   0.000   2.649
 91        0.877   1.771   0.000   2.648
 92        0.874   1.763   0.000   2.637
 93        0.874   1.763   0.000   2.637
 94        0.873   1.764   0.000   2.637
 95        0.873   1.764   0.000   2.637
 96        0.873   1.765   0.000   2.637
 97        0.873   1.764   0.000   2.637
 98        0.873   1.761   0.000   2.634
 99        0.872   1.760   0.000   2.633
100        0.873   1.764   0.000   2.637
101        0.873   1.764   0.000   2.637
102        0.872   1.760   0.000   2.633
103        0.873   1.761   0.000   2.634
104        0.873   1.762   0.000   2.635
105        0.873   1.762   0.000   2.634
106        0.873   1.765   0.000   2.637
107        0.873   1.764   0.000   2.637
108        0.873   1.762   0.000   2.634
109        0.873   1.762   0.000   2.635
110        1.571   3.561   0.000   5.132
111        1.571   3.561   0.000   5.132
112        1.571   3.565   0.000   5.136
113        1.571   3.566   0.000   5.137
114        1.571   3.566   0.000   5.137
115        1.571   3.565   0.000   5.136
116        1.571   3.561   0.000   5.132
117        1.571   3.561   0.000   5.132
118        1.572   3.562   0.000   5.133
119        1.571   3.562   0.000   5.133
120        1.571   3.562   0.000   5.134
121        1.571   3.562   0.000   5.133
122        1.571   3.560   0.000   5.131
123        1.571   3.559   0.000   5.130
124        1.571   3.562   0.000   5.134
125        1.571   3.562   0.000   5.133
126        1.571   3.560   0.000   5.131
127        1.571   3.559   0.000   5.130
128        1.571   3.558   0.000   5.129
129        1.573   3.556   0.000   5.130
130        1.572   3.562   0.000   5.134
131        1.571   3.562   0.000   5.133
132        1.571   3.558   0.000   5.129
133        1.573   3.556   0.000   5.130
134        1.571   3.562   0.000   5.133
135        1.572   3.562   0.000   5.134
136        1.571   3.560   0.000   5.131
137        1.571   3.560   0.000   5.131
138        1.571   3.562   0.000   5.133
139        1.572   3.562   0.000   5.133
140        1.571   3.560   0.000   5.131
141        1.571   3.560   0.000   5.131
142        1.571   3.563   0.000   5.134
143        1.571   3.562   0.000   5.134
144        1.571   3.561   0.000   5.131
145        1.571   3.561   0.000   5.132
146        1.574   3.558   0.000   5.131
147        1.571   3.559   0.000   5.130
148        1.571   3.565   0.000   5.137
149        1.571   3.565   0.000   5.136
150        1.571   3.563   0.000   5.134
151        1.571   3.563   0.000   5.134
152        1.571   3.565   0.000   5.136
153        1.571   3.565   0.000   5.137
154        1.574   3.558   0.000   5.131
155        1.571   3.559   0.000   5.130
156        1.571   3.561   0.000   5.132
157        1.571   3.561   0.000   5.131
158        1.574   3.485   0.000   5.060
------------------------------------------------
tot      183.253 375.837  50.261 609.351
 


 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        0.078   0.005   0.619   0.702
 12        0.012   0.052  -0.022   0.043
 13        0.000  -0.000   0.000   0.000
 14        0.000  -0.000   0.000   0.000
 15       -0.000   0.000   0.000  -0.000
 16       -0.000   0.000   0.000  -0.000
 17       -0.000   0.000   0.000  -0.000
 18       -0.000   0.000   0.000  -0.000
 19        0.000  -0.000   0.000   0.000
 20        0.000  -0.000   0.000   0.000
 21       -0.000   0.000   0.000  -0.000
 22       -0.000   0.000   0.000  -0.000
 23       -0.000   0.000   0.000  -0.000
 24       -0.000   0.000   0.000  -0.000
 25        0.000   0.000   0.000   0.000
 26        0.000  -0.000   0.000   0.000
 27       -0.000   0.000   0.000  -0.000
 28       -0.000   0.000   0.000  -0.000
 29        0.000  -0.000   0.000   0.000
 30        0.000   0.000   0.000   0.000
 31        0.000  -0.000   0.000   0.000
 32        0.000  -0.000   0.000   0.000
 33       -0.000   0.000   0.000  -0.000
 34       -0.000   0.000   0.000  -0.000
 35        0.000  -0.000   0.000   0.000
 36        0.000  -0.000   0.000   0.000
 37       -0.002   0.003   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  -0.001   0.000  -0.001
 57        0.000  -0.001   0.000  -0.001
 58        0.000   0.000   0.000   0.000
 59        0.000   0.000   0.000   0.000
 60        0.000  -0.001   0.000  -0.001
 61       -0.000  -0.001   0.000  -0.001
 62        0.000   0.000   0.000   0.000
 63        0.000   0.000   0.000   0.000
 64       -0.000  -0.000   0.000  -0.000
 65       -0.000  -0.000   0.000  -0.000
 66       -0.000  -0.000   0.000  -0.000
 67       -0.000  -0.000   0.000  -0.000
 68        0.000   0.000   0.000   0.000
 69        0.000   0.000   0.000   0.000
 70       -0.000  -0.000   0.000  -0.000
 71       -0.000  -0.000   0.000  -0.000
 72       -0.000  -0.000   0.000  -0.000
 73       -0.000  -0.000   0.000  -0.000
 74        0.000   0.000   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   0.001   0.000   0.001
 81        0.000   0.000   0.000   0.000
 82       -0.000  -0.000   0.000  -0.000
 83       -0.000  -0.000   0.000  -0.000
 84        0.000   0.000   0.000   0.000
 85        0.000   0.000   0.000   0.001
 86       -0.000  -0.000   0.000  -0.000
 87       -0.000  -0.000   0.000  -0.000
 88        0.000   0.000   0.000   0.000
 89        0.000   0.000   0.000   0.000
 90        0.000   0.000   0.000   0.000
 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   0.000   0.000   0.000
 96        0.000   0.000   0.000   0.000
 97        0.000   0.000   0.000   0.000
 98        0.000  -0.000   0.000  -0.000
 99       -0.000  -0.000   0.000  -0.000
100        0.000   0.000   0.000   0.000
101        0.000   0.000   0.000   0.000
102       -0.000  -0.000   0.000  -0.000
103        0.000  -0.000   0.000  -0.000
104       -0.000  -0.000   0.000  -0.000
105       -0.000  -0.000   0.000  -0.000
106        0.000   0.000   0.000   0.000
107        0.000   0.000   0.000   0.000
108       -0.000  -0.000   0.000  -0.000
109       -0.000  -0.000   0.000  -0.000
110        0.000   0.000   0.000   0.000
111       -0.000  -0.000   0.000  -0.000
112       -0.000  -0.000   0.000  -0.000
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  -0.004   0.000  -0.004
129        0.000   0.003   0.000   0.003
130       -0.000  -0.000   0.000  -0.000
131       -0.000  -0.000   0.000  -0.000
132       -0.000  -0.004   0.000  -0.004
133        0.000   0.003   0.000   0.003
134       -0.000  -0.000   0.000  -0.000
135       -0.000  -0.000   0.000  -0.000
136        0.000   0.000   0.000   0.000
137       -0.000  -0.000   0.000  -0.000
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   0.002   0.000   0.002
147        0.000   0.003   0.000   0.003
148       -0.000  -0.000   0.000  -0.000
149       -0.000  -0.000   0.000  -0.000
150       -0.000  -0.000   0.000  -0.000
151       -0.000  -0.000   0.000  -0.000
152       -0.000  -0.000   0.000  -0.000
153       -0.000  -0.000   0.000  -0.000
154        0.000   0.002   0.000   0.002
155        0.000   0.003   0.000   0.003
156        0.000   0.000   0.000   0.000
157        0.000   0.000   0.000   0.000
158        0.004   0.173   0.000   0.177
------------------------------------------------
tot        0.092   0.237   0.600   0.929
 

 total amount of memory used by VASP on root node   145558. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      20827. kBytes
   fftplans  :      14893. kBytes
   grid      :      48978. kBytes
   one-center:        248. kBytes
   wavefun   :      30612. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      209.592
                            User time (sec):      206.168
                          System time (sec):        3.424
                         Elapsed time (sec):      212.516
  
                   Maximum memory used (kb):      415804.
                   Average memory used (kb):           0.
  
                          Minor page faults:       117459
                          Major page faults:            6
                 Voluntary context switches:        28778
