 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.09.02  23:01:45
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  20 cores,    5 groups


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


 INCAR:
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE Ru_pv 28Jan2005               
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE Cl 06Sep2000                  
 POTCAR:    PAW_PBE O 08Apr2002                   
 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 Ru_pv 28Jan2005               
   VRHFIN =Ru: 4p5s4d                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1873.4746 eV,  137.6965 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ru_pv 28Jan2005                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.170    partial core radius                                     
   POMASS =  101.070; ZVAL   =   14.000    mass and valenz                      
   RCORE  =    2.500    outmost cutoff radius                                   
   RWIGS  =    2.650; RWIGS  =    1.402    wigner-seitz radius (au A)           
   ENMAX  =  240.049; ENMIN  =  180.037 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  430.792                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.546    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.520    radius for radial grids                                 
   RDEPT  =    2.044    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
   11 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50    -21933.2692   2.0000                                         
     2  0  0.50     -3153.4096   2.0000                                         
     2  1  1.50     -2823.9548   6.0000                                         
     3  0  0.50      -555.3322   2.0000                                         
     3  1  1.50      -447.1024   6.0000                                         
     3  2  2.50      -273.0570  10.0000                                         
     4  0  0.50       -76.3589   2.0000                                         
     4  1  1.50       -46.4050   6.0000                                         
     4  2  2.50        -5.2029   7.0000                                         
     5  0  0.50        -4.2392   1.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     1    -46.4050190     23  2.100                                             
     1      4.0817478     23  2.100                                             
     2     -5.2028758     23  2.500                                             
     2     -6.5634584     23  2.500                                             
     0     -4.2392192     23  2.500                                             
     0      7.0918828     23  2.500                                             
     3     -5.4423304     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=           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
  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
    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 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 Cl 06Sep2000                  
   VRHFIN =Cl: s2p5                                                             
   LEXCH  = PE                                                                  
   EATOM  =   409.7259 eV,   30.1140 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cl 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   35.453; ZVAL   =    7.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.100; RWIGS  =    1.111    wigner-seitz radius (au A)           
   ENMAX  =  262.472; ENMIN  =  196.854 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  356.192                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.945    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.020    radius for radial grids                                 
   RDEPT  =    1.678    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -2751.1850   2.0000                                         
     2  0  0.50      -252.6861   2.0000                                         
     2  1  1.50      -191.6157   6.0000                                         
     3  0  0.50       -20.6916   2.0000                                         
     3  1  0.50        -8.5949   5.0000                                         
     3  2  1.50        -8.1635   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -20.6915656     23  1.900                                             
     0    -22.0521482     23  1.900                                             
     1     -8.5948577     23  1.900                                             
     1     -5.3847331     23  1.900                                             
     2     -8.1634956     23  1.900                                             
  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 H 15Jun2001                   :
 energy of atom  1       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE Ru_pv 28Jan2005               :
 energy of atom  2       EATOM=-1873.4746
 kinetic energy error for atom=    0.0068 (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 Cl 06Sep2000                  :
 energy of atom  4       EATOM= -409.7259
 kinetic energy error for atom=    0.0023 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  5       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR:  H Ru  C Cl  O                          
  positions in direct lattice
  velocities in cartesian coordinates
 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:  H Ru  C Cl  O                          
  positions in direct lattice
  velocities in cartesian coordinates
 


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


 ion  position               nearest neighbor table
   1  0.464  0.471  0.232-  89 1.09
   2  0.534  0.530  0.767-  90 1.09
   3  0.534  0.767  0.530-  91 1.09
   4  0.464  0.232  0.471-  92 1.09
   5  0.534  0.767  0.005-  93 1.09
   6  0.464  0.232  0.994-  94 1.09
   7  0.464  0.994  0.232-  95 1.09
   8  0.534  0.004  0.767-  96 1.09
   9  0.761  0.768  0.232-  97 1.09
  10  0.237  0.233  0.767-  98 1.09
  11  0.762  0.768  0.529-  99 1.09
  12  0.237  0.233  0.470- 100 1.09
  13  0.237  0.767  0.233- 101 1.09
  14  0.761  0.232  0.768- 102 1.09
  15  0.760  0.994  0.231- 103 1.09
  16  0.236  0.005  0.766- 104 1.09
  17  0.236  0.470  0.005- 105 1.09
  18  0.761  0.529  0.995- 106 1.09
  19  0.237  0.470  0.233- 107 1.09
  20  0.762  0.529  0.768- 108 1.09
  21  0.761  0.995  0.529- 109 1.09
  22  0.236  0.005  0.470- 110 1.09
  23  0.236  0.766  0.005- 111 1.09
  24  0.760  0.231  0.994- 112 1.09
  25  0.314  0.414  0.586- 113 1.10
  26  0.222  0.342  0.603- 113 1.10
  27  0.349  0.416  0.694- 113 1.10
  28  0.314  0.326  0.621- 113 1.10
  29  0.560  0.500  0.500- 122 2.05 146 2.05 144 2.05 120 2.05 114 2.31  30 2.33
  30  0.437  0.500  0.500- 168 1.74 147 2.05 145 2.05 123 2.05 121 2.05  29 2.33
  31  0.561  0.062  0.062- 149 2.04 151 2.04 126 2.04 124 2.04  32 2.33 115 2.33
  32  0.438  0.940  0.940- 148 2.02 150 2.02 125 2.02 127 2.02  31 2.33
  33  0.562  0.500  0.063- 136 2.04 154 2.04 128 2.04 158 2.04  34 2.33 116 2.33
  34  0.439  0.500  0.940- 137 2.02 129 2.02 155 2.02 159 2.02  33 2.33
  35  0.999  0.937  0.499- 160 2.04 130 2.04 152 2.04 134 2.04  36 2.33 117 2.34
  36  0.999  0.060  0.499- 161 2.02 131 2.02 135 2.02 153 2.02  35 2.33
  37  0.562  0.063  0.500- 141 2.04 162 2.04 133 2.04 166 2.04  38 2.33 118 2.33
  38  0.439  0.940  0.500- 140 2.02 163 2.02 167 2.02 132 2.02  37 2.33
  39  0.999  0.499  0.937- 138 2.04 165 2.04 157 2.04 142 2.04  40 2.33 119 2.34
  40  0.999  0.499  0.060- 164 2.02 143 2.02 139 2.02 156 2.02  39 2.33
  41  0.404  0.475  0.332- 120 1.28 147 1.28  65 1.48
  42  0.596  0.525  0.668- 146 1.28 121 1.28  66 1.48
  43  0.596  0.668  0.525- 144 1.28 123 1.28  67 1.48
  44  0.404  0.333  0.475- 122 1.28 145 1.28  68 1.48
  45  0.594  0.928  0.070- 149 1.28 125 1.29  69 1.48
  46  0.403  0.071  0.928- 124 1.28 148 1.29  70 1.48
  47  0.403  0.928  0.071- 126 1.28 150 1.29  71 1.48
  48  0.594  0.070  0.928- 151 1.28 127 1.29  72 1.48
  49  0.595  0.667  0.071- 128 1.28 159 1.29  73 1.48
  50  0.404  0.333  0.929- 158 1.28 129 1.29  74 1.48
  51  0.857  0.929  0.524- 130 1.28 161 1.29  75 1.48
  52  0.141  0.071  0.475- 160 1.28 131 1.29  76 1.48
  53  0.404  0.929  0.333- 166 1.28 132 1.29  77 1.48
  54  0.595  0.071  0.667- 133 1.28 167 1.29  78 1.48
  55  0.857  0.929  0.333- 152 1.28 135 1.29  79 1.48
  56  0.141  0.071  0.666- 134 1.28 153 1.29  80 1.48
  57  0.403  0.475  0.071- 154 1.28 137 1.29  81 1.48
  58  0.595  0.525  0.929- 136 1.28 155 1.29  82 1.48
  59  0.141  0.475  0.071- 165 1.28 139 1.29  83 1.48
  60  0.857  0.524  0.929- 138 1.28 164 1.29  84 1.48
  61  0.595  0.929  0.525- 141 1.28 163 1.29  85 1.48
  62  0.403  0.071  0.475- 162 1.28 140 1.29  86 1.48
  63  0.141  0.666  0.071- 142 1.28 156 1.29  87 1.48
  64  0.857  0.333  0.929- 157 1.28 143 1.29  88 1.48
  65  0.354  0.469  0.241-  89 1.40 107 1.40  41 1.48
  66  0.645  0.531  0.759- 108 1.40  90 1.40  42 1.48
  67  0.645  0.759  0.531-  99 1.40  91 1.40  43 1.48
  68  0.354  0.241  0.469-  92 1.40 100 1.40  44 1.48
  69  0.644  0.886  0.113-  93 1.40 103 1.40  45 1.48
  70  0.354  0.114  0.885- 104 1.40  94 1.40  46 1.48
  71  0.354  0.885  0.114- 111 1.40  95 1.40  47 1.48
  72  0.644  0.113  0.886-  96 1.40 112 1.40  48 1.48
  73  0.644  0.759  0.113-  93 1.40  97 1.40  49 1.48
  74  0.355  0.241  0.886-  98 1.40  94 1.40  50 1.48
  75  0.772  0.887  0.531- 109 1.40  99 1.40  51 1.48
  76  0.227  0.114  0.469- 100 1.40 110 1.40  52 1.48
  77  0.355  0.886  0.241- 101 1.40  95 1.40  53 1.48
  78  0.644  0.113  0.759-  96 1.40 102 1.40  54 1.48
  79  0.771  0.886  0.240- 103 1.40  97 1.40  55 1.48
  80  0.227  0.114  0.758-  98 1.40 104 1.40  56 1.48
  81  0.354  0.469  0.113- 105 1.40  89 1.40  57 1.48
  82  0.644  0.531  0.886-  90 1.40 106 1.40  58 1.48
  83  0.227  0.469  0.114- 107 1.40 105 1.40  59 1.48
  84  0.772  0.531  0.887- 106 1.40 108 1.40  60 1.48
  85  0.644  0.886  0.531-  91 1.40 109 1.40  61 1.48
  86  0.354  0.113  0.469- 110 1.40  92 1.40  62 1.48
  87  0.227  0.758  0.114- 101 1.40 111 1.40  63 1.48
  88  0.771  0.240  0.886- 112 1.40 102 1.40  64 1.48
  89  0.397  0.469  0.198-   1 1.09  65 1.40  81 1.40
  90  0.602  0.531  0.801-   2 1.09  82 1.40  66 1.40
  91  0.602  0.801  0.531-   3 1.09  85 1.40  67 1.40
  92  0.397  0.198  0.469-   4 1.09  68 1.40  86 1.40
  93  0.601  0.801  0.070-   5 1.09  69 1.40  73 1.40
  94  0.397  0.199  0.928-   6 1.09  74 1.40  70 1.40
  95  0.397  0.928  0.199-   7 1.09  77 1.40  71 1.40
  96  0.601  0.070  0.801-   8 1.09  72 1.40  78 1.40
  97  0.729  0.801  0.198-   9 1.09  73 1.40  79 1.40
  98  0.269  0.199  0.800-  10 1.09  80 1.40  74 1.40
  99  0.730  0.802  0.531-  11 1.09  67 1.40  75 1.40
 100  0.269  0.199  0.469-  12 1.09  76 1.40  68 1.40
 101  0.269  0.801  0.199-  13 1.09  87 1.40  77 1.40
 102  0.729  0.198  0.801-  14 1.09  78 1.40  88 1.40
 103  0.729  0.929  0.198-  15 1.09  79 1.40  69 1.40
 104  0.269  0.071  0.800-  16 1.09  70 1.40  80 1.40
 105  0.269  0.469  0.071-  17 1.09  81 1.40  83 1.40
 106  0.729  0.531  0.929-  18 1.09  84 1.40  82 1.40
 107  0.269  0.469  0.199-  19 1.09  83 1.40  65 1.40
 108  0.730  0.531  0.802-  20 1.09  66 1.40  84 1.40
 109  0.729  0.929  0.531-  21 1.09  75 1.40  85 1.40
 110  0.269  0.071  0.469-  22 1.09  86 1.40  76 1.40
 111  0.269  0.800  0.071-  23 1.09  71 1.40  87 1.40
 112  0.729  0.198  0.929-  24 1.09  88 1.40  72 1.40
 113  0.300  0.374  0.626-  25 1.10  26 1.10  27 1.10  28 1.10
 114  0.682  0.500  0.500-  29 2.31
 115  0.685  0.185  0.185-  31 2.33
 116  0.685  0.500  0.185-  33 2.33
 117  0.001  0.815  0.500-  35 2.34
 118  0.685  0.185  0.500-  37 2.33
 119  0.001  0.500  0.815-  39 2.34
 120  0.484  0.479  0.370-  41 1.28  29 2.05
 121  0.516  0.522  0.630-  42 1.28  30 2.05
 122  0.484  0.370  0.479-  44 1.28  29 2.05
 123  0.516  0.630  0.521-  43 1.28  30 2.05
 124  0.483  0.113  0.005-  46 1.28  31 2.04
 125  0.513  0.886  0.993-  45 1.29  32 2.02
 126  0.483  0.005  0.113-  47 1.28  31 2.04
 127  0.513  0.993  0.886-  48 1.29  32 2.02
 128  0.634  0.629  0.114-  49 1.28  33 2.04
 129  0.365  0.371  0.886-  50 1.29  34 2.02
 130  0.891  0.886  0.521-  51 1.28  35 2.04
 131  0.106  0.113  0.478-  52 1.29  36 2.02
 132  0.365  0.886  0.371-  53 1.29  38 2.02
 133  0.634  0.114  0.629-  54 1.28  37 2.04
 134  0.107  0.995  0.629-  56 1.28  35 2.04
 135  0.891  0.006  0.371-  55 1.29  36 2.02
 136  0.634  0.521  0.005-  58 1.28  33 2.04
 137  0.364  0.479  0.994-  57 1.29  34 2.02
 138  0.891  0.521  0.886-  60 1.28  39 2.04
 139  0.106  0.479  0.113-  59 1.29  40 2.02
 140  0.365  0.994  0.479-  62 1.29  38 2.02
 141  0.634  0.006  0.521-  61 1.28  37 2.04
 142  0.107  0.629  0.995-  63 1.28  39 2.04
 143  0.891  0.371  0.006-  64 1.29  40 2.02
 144  0.635  0.630  0.521-  43 1.28  29 2.05
 145  0.364  0.370  0.478-  44 1.28  30 2.05
 146  0.635  0.521  0.630-  42 1.28  29 2.05
 147  0.364  0.479  0.370-  41 1.28  30 2.05
 148  0.364  0.993  0.886-  46 1.29  32 2.02
 149  0.633  0.005  0.113-  45 1.28  31 2.04
 150  0.364  0.886  0.994-  47 1.29  32 2.02
 151  0.633  0.113  0.005-  48 1.28  31 2.04
 152  0.891  0.886  0.370-  55 1.28  35 2.04
 153  0.106  0.114  0.628-  56 1.29  36 2.02
 154  0.483  0.479  0.113-  57 1.28  33 2.04
 155  0.514  0.521  0.886-  58 1.29  34 2.02
 156  0.106  0.628  0.114-  63 1.29  40 2.02
 157  0.891  0.370  0.886-  64 1.28  39 2.04
 158  0.484  0.371  0.005-  50 1.28  33 2.04
 159  0.514  0.628  0.994-  49 1.29  34 2.02
 160  0.107  0.994  0.478-  52 1.28  35 2.04
 161  0.891  0.006  0.520-  51 1.29  36 2.02
 162  0.483  0.114  0.479-  62 1.28  37 2.04
 163  0.514  0.886  0.521-  61 1.29  38 2.02
 164  0.891  0.520  0.006-  60 1.29  40 2.02
 165  0.107  0.478  0.994-  59 1.28  39 2.04
 166  0.484  0.005  0.371-  53 1.28  37 2.04
 167  0.514  0.994  0.628-  54 1.29  38 2.02
 168  0.345  0.500  0.500-  30 1.74
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    505
   number of dos      NEDOS =    301   number of ions     NIONS =    168
   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=  28595
   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 =              28  12  73   6  49
 NGX,Y,Z   is equivalent  to a cutoff of  12.61, 12.60, 12.60 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.22, 25.20, 25.20 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   141 NGY =  141 NGZ =  141
 SYSTEM =  unknown system                          
 POSCAR =   H Ru  C Cl  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.  35.30 35.32 35.32*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    150;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
   ROPT   =    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=  -0.824E-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 =   1.00101.07 12.01 35.45 16.00
  Ionic Valenz
   ZVAL   =   1.00 14.00  4.00  7.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00
   NELECT =     824.0000    total number of electrons
   NUPDOWN=      16.0000    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 =  0.50E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      28.83       194.58
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.907087  1.714146 11.194972  0.822807
  Thomas-Fermi vector in A             =   2.030853
 
 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           93
 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 :     4844.00
      direct lattice vectors                 reciprocal lattice vectors
    18.984500000  0.000000000  0.000000000     0.052674550  0.030416569  0.043030049
    -9.499548523 16.451048237  0.000000000     0.000000000  0.060786400  0.021520800
    -9.499350000 -5.491156672 15.510001601     0.000000000  0.000000000  0.064474526

  length of vectors
    18.984500000 18.996800000 18.998700000     0.074507457  0.064483574  0.064474526


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     4844.00
      direct lattice vectors                 reciprocal lattice vectors
    18.984500000  0.000000000  0.000000000     0.052674550  0.030416569  0.043030049
    -9.499548523 16.451048237  0.000000000     0.000000000  0.060786400  0.021520800
    -9.499350000 -5.491156672 15.510001601     0.000000000  0.000000000  0.064474526

  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) 
   0.46431479  0.47061029  0.23206308
   0.53433988  0.52974588  0.76740178
   0.53439657  0.76749522  0.52980975
   0.46438158  0.23209849  0.47067104
   0.53401261  0.76696498  0.00450816
   0.46441120  0.23224319  0.99385731
   0.46449541  0.99390664  0.23227953
   0.53401939  0.00447663  0.76695304
   0.76140686  0.76767702  0.23219414
   0.23739647  0.23289104  0.76706980
   0.76159267  0.76804611  0.52931640
   0.23710327  0.23253155  0.47009734
   0.23735948  0.76716257  0.23286603
   0.76142826  0.23222539  0.76768894
   0.76046939  0.99448727  0.23109729
   0.23641636  0.00538545  0.76600826
   0.23629547  0.47040178  0.00512786
   0.76071145  0.52936248  0.99488678
   0.23711844  0.47012706  0.23254306
   0.76160233  0.52933757  0.76805072
   0.76075598  0.99493563  0.52936395
   0.23632991  0.00510638  0.47041337
   0.23640797  0.76604680  0.00541947
   0.76044729  0.23108564  0.99445245
   0.31396176  0.41376524  0.58645155
   0.22204699  0.34178066  0.60344213
   0.34911399  0.41564881  0.69359819
   0.31419175  0.32605627  0.62070315
   0.55981448  0.50008703  0.50013410
   0.43680753  0.50002314  0.49988659
   0.56110988  0.06200976  0.06199523
   0.43844290  0.93954844  0.93956797
   0.56174232  0.49981645  0.06262811
   0.43911965  0.49970415  0.94008869
   0.99863597  0.93731357  0.49933625
   0.99865009  0.05975690  0.49927600
   0.56185418  0.06272135  0.49986936
   0.43923255  0.94016260  0.49975523
   0.99862719  0.49935056  0.93730650
   0.99855990  0.49925539  0.05968621
   0.40356326  0.47506287  0.33248034
   0.59602534  0.52503003  0.66759391
   0.59605542  0.66763210  0.52502581
   0.40357738  0.33250343  0.47504649
   0.59425878  0.92846346  0.06990784
   0.40301987  0.07060086  0.92820077
   0.40303852  0.92822934  0.07062104
   0.59424950  0.06988324  0.92844955
   0.59496490  0.66651681  0.07066715
   0.40358135  0.33319033  0.92880566
   0.85707163  0.92931262  0.52432462
   0.14063486  0.07086506  0.47474595
   0.40367885  0.92887908  0.33323460
   0.59501429  0.07070859  0.66653370
   0.85690459  0.92903805  0.33258297
   0.14085069  0.07117220  0.66595131
   0.40321713  0.47514621  0.07066615
   0.59477352  0.52476966  0.92905529
   0.14061670  0.47475790  0.07087353
   0.85704348  0.52433914  0.92927493
   0.59485723  0.92914042  0.52480281
   0.40329857  0.07071281  0.47519322
   0.14083693  0.66598172  0.07117411
   0.85688844  0.33257907  0.92901462
   0.35421376  0.46894600  0.24066870
   0.64460351  0.53113158  0.75941135
   0.64464787  0.75945637  0.53114407
   0.35423918  0.24069235  0.46896380
   0.64362206  0.88577921  0.11269503
   0.35420538  0.11367443  0.88505176
   0.35423871  0.88509449  0.11370973
   0.64360778  0.11267036  0.88575760
   0.64405973  0.75857626  0.11319523
   0.35459540  0.24135623  0.88551164
   0.77155378  0.88673343  0.53080605
   0.22656300  0.11371180  0.46884747
   0.35466287  0.88557503  0.24139438
   0.64407317  0.11320238  0.75857733
   0.77129982  0.88627194  0.24047774
   0.22689502  0.11415044  0.75781426
   0.35402140  0.46908028  0.11335765
   0.64392912  0.53105536  0.88630727
   0.22654296  0.46885454  0.11372453
   0.77152478  0.53081672  0.88669954
   0.64397869  0.88636175  0.53106283
   0.35407712  0.11337842  0.46911803
   0.22690087  0.75785657  0.11417202
   0.77129267  0.24047411  0.88625710
   0.39694950  0.46893181  0.19839766
   0.60158990  0.53132903  0.80138539
   0.60161952  0.80142739  0.53132502
   0.39700504  0.19843224  0.46898068
   0.60126870  0.80078757  0.07014858
   0.39716478  0.19880309  0.92812418
   0.39723099  0.92817504  0.19883815
   0.60126952  0.07013071  0.80077566
   0.72927573  0.80116882  0.19830630
   0.26935754  0.19915581  0.80045029
   0.72964101  0.80172813  0.53107262
   0.26894604  0.19866973  0.46865680
   0.26938344  0.80051882  0.19916661
   0.72928670  0.19832060  0.80116818
   0.72887818  0.92886076  0.19782619
   0.26896965  0.07110165  0.79999078
   0.26874261  0.46884789  0.07077456
   0.72910606  0.53105428  0.92928554
   0.26895629  0.46868843  0.19867360
   0.72961041  0.53107366  0.80169823
   0.72915085  0.92932930  0.53105726
   0.26877975  0.07076717  0.46886705
   0.26898351  0.80003433  0.07113361
   0.72886261  0.19781333  0.92883596
   0.29987092  0.37434391  0.62605218
   0.68181245  0.50026221  0.50024499
   0.68548361  0.18491273  0.18494017
   0.68524017  0.50014637  0.18494885
   0.00061565  0.81528074  0.50023868
   0.68538095  0.18505513  0.50020753
   0.00060283  0.50023372  0.81529065
   0.48363131  0.47889125  0.37020947
   0.51579201  0.52159223  0.63007202
   0.48371728  0.37022329  0.47897043
   0.51570648  0.63016011  0.52142028
   0.48306349  0.11319138  0.00475455
   0.51319087  0.88576893  0.99298958
   0.48308473  0.00478939  0.11319916
   0.51318327  0.99295243  0.88577516
   0.63392161  0.62914332  0.11351055
   0.36465409  0.37140277  0.88631029
   0.89061067  0.88643566  0.52050478
   0.10622199  0.11349380  0.47848750
   0.36475368  0.88636623  0.37144461
   0.63398364  0.11358385  0.62917890
   0.10697613  0.99465887  0.62856333
   0.89124138  0.00597316  0.37091507
   0.63380764  0.52107115  0.00544932
   0.36448584  0.47893249  0.99365883
   0.89061039  0.52052463  0.88642396
   0.10617618  0.47850002  0.11347884
   0.36457502  0.99369311  0.47897771
   0.63392062  0.00554801  0.52110875
   0.10697951  0.62860634  0.99467650
   0.89120568  0.37090414  0.00593695
   0.63467892  0.63001223  0.52128140
   0.36417639  0.36991074  0.47837184
   0.63464778  0.52121149  0.62999089
   0.36417935  0.47857476  0.36984440
   0.36411084  0.99347527  0.88574995
   0.63323417  0.00483235  0.11272574
   0.36411081  0.88575379  0.99350892
   0.63323197  0.11271853  0.00480750
   0.89053608  0.88628086  0.37007239
   0.10632473  0.11368996  0.62769874
   0.48335505  0.47878165  0.11347010
   0.51376734  0.52077788  0.88632360
   0.10629179  0.62770681  0.11367495
   0.89053515  0.37008193  0.88627235
   0.48360879  0.37056867  0.00531295
   0.51392308  0.62813884  0.99369157
   0.10681311  0.99440192  0.47835156
   0.89143915  0.00622737  0.52032931
   0.48344477  0.11353823  0.47883520
   0.51386626  0.88641192  0.52081765
   0.89139861  0.52033272  0.00617900
   0.10680411  0.47835493  0.99442262
   0.48371457  0.00538594  0.37061335
   0.51398020  0.99371680  0.62814876
   0.34536478  0.50018570  0.49986629
 
 position of ions in cartesian coordinates  (Angst):
   2.13975049  6.46773780  3.59929881
  -2.17798927  4.50095164 11.90240282
  -2.17845472  9.71683263  8.21735003
   2.14015232  1.23373497  7.30010863
   2.80931680 12.59262289  0.06992154
  -2.83058943 -1.63678229 15.41472839
  -2.82995574 15.07532281  3.60265590
   2.81000974 -4.13781398 11.89544288
   4.95665010 11.35407723  3.60133152
  -4.99217097 -0.38079863 11.89725381
   2.13420299  9.72860428  8.20969820
  -2.17327688  1.24400956  7.29121052
  -4.99362289 11.34192453  3.61175254
   4.95675255 -0.39514920 11.90685664
   2.79467704 15.09136660  3.58431927
  -2.83949348 -4.11767506 11.88078928
  -0.03136447  7.71044447  0.07953318
  -0.03775571  3.24548851 15.43069554
  -2.17342772  6.45715260  3.60674317
   2.13418886  4.49067106 11.91246787
  -0.03748083 13.46091367  8.21043566
  -0.03052445 -2.49910819  7.29611210
  -2.84049299 12.57251363  0.08405596
   2.79485032 -1.65909318 15.42395913
  -3.54108439  3.58657452  9.09586444
  -4.76361902  2.30905491  9.35938844
  -3.90945346  3.02920228 10.75770898
  -3.02889051  1.95558917  9.62710682
   1.12624810  5.48064117  7.75708074
  -1.20601913  5.48094926  7.75324176
   9.47441141  0.67970006  0.96154614
  -9.52695187 10.29724174 14.57270076
   5.32144007  7.87860377  0.97136212
  -5.34072835  3.05848286 14.58077704
   5.31117909 12.67785716  7.74470600
  13.64841152 -1.75853902  7.74377150
   5.32226224 -1.71302903  7.75297455
  -5.33985971 12.72242593  7.75120446
   5.31103044  3.06794333 14.53762539
  13.64747933  7.88552816  0.92573324
  -0.00978312  5.98958057  5.15677061
  -0.01401340  4.97143159 10.35438266
  -0.01379330  8.10024896  8.14315112
  -0.00955057  2.86147532  7.36797175
   1.79764299 14.89032228  1.08427078
  -1.83684953 -3.93543773 14.39639542
  -1.83712879 14.88255450  1.09533241
   1.79800324 -3.94860931 14.40025398
   4.29221034 10.57685572  1.09604764
  -4.32641763  0.38111283 14.40577723
   2.46228301 12.40901816  8.13227565
  -2.51308154 -1.44109985  7.36331042
  -4.32580285 13.45119115  5.16846913
   4.29271230 -2.49681052 10.33793874
   4.28314114 13.45738457  5.15836246
  -4.32822849 -2.48598575 10.32890594
   2.46991855  7.42861428  1.09603216
  -2.51901823  3.53142282 14.40964900
  -2.51370046  7.42108747  1.09924855
   2.46204901  3.52313427 14.41305570
  -2.51863309 12.40355946  8.13969245
   2.47065530 -1.44606064  7.37024763
  -4.32891477 10.56526925  1.10391055
   4.28321251  0.36990954 14.40901829
  -0.01640039  6.39310382  3.73277185
  -0.02194914  4.56762458 11.77847131
  -0.02169847  9.57725802  8.23804540
  -0.01626628  1.38448783  7.27362926
   2.73381086 13.95317039  1.74790011
  -2.76286013 -2.98989434 13.72715427
  -2.76312165 13.93633413  1.76363810
   2.73413288 -3.01028832 13.73810184
   3.94573880 11.85780196  1.75565816
  -3.97274384 -0.89192011 13.73428689
   1.18168305 11.67295527  8.23280270
  -1.23277168 -0.70383668  7.27182506
  -3.97255546 13.24310316  3.74402723
   3.94604409 -2.30316917 11.76553556
   3.93917587 13.25960154  3.72981011
  -3.97563205 -2.28338244 11.75370033
   1.18804444  7.09439777  1.75817727
  -1.23945662  3.86956521 13.74662712
  -1.23341070  7.08866949  1.76386758
   1.18142383  3.86348534 13.75271122
  -1.23917478 11.66543068  8.23678537
   1.18861706 -0.71080678  7.27602133
  -3.97625561 11.84059852  1.77080817
   3.93934387 -0.91052532 13.74584902
   1.19659859  6.62498721  3.07714795
  -1.23914286  4.34038676 12.42948875
  -1.23899492 10.26673171  8.24085196
   1.19691386  0.68917195  7.27389117
   3.14129932 12.78859813  1.08800453
  -3.16514131 -1.82595606 14.39520755
  -3.16484538 14.17760098  3.08398008
   3.14174283 -3.24346085 12.42003176
   4.35041208 12.09113602  3.07573099
  -4.38202947 -1.11907615 12.41498533
   1.19096989 10.27306511  8.23693716
  -1.23340168  0.69485738  7.26886773
  -4.38241092 12.07571872  3.08907447
   4.35061024 -1.13675830 12.42611969
   3.13440969 14.19443859  3.06828447
  -3.16857166 -3.22317805 12.40785835
  -0.02421168  7.32440511  1.09771360
  -0.03067052  3.63354713 14.41322025
  -1.23359785  6.61946810  3.08142780
   1.19071677  4.33446786 12.43434082
  -0.03034325 12.37232244  8.23669900
  -0.02353923 -1.41042835  7.27212866
  -3.16917064 12.77079758  1.10328242
   3.13461696 -1.84614717 14.40624725
  -3.81028735  2.72059907  9.71007033
   3.43960103  5.48291407  7.75880062
   9.50016474  2.02647273  2.86842239
   6.50088331  7.21234894  2.86855701
 -12.48505343 10.66533378  7.75870278
   6.50202801  0.29763286  7.75821965
 -12.48528132  3.75248039 12.64515925
   1.11549860  5.84538486  5.74194944
  -1.14811192  5.12091478  9.77241810
   1.11626881  3.46045953  7.42883206
  -1.14896053  7.50359399  8.08722930
   8.05028679  1.83600883  0.07374307
  -8.10448848  9.11916614 15.40126991
   8.05030661 -0.54280376  1.75571908
  -8.10436022 11.47117808 13.73837419
   4.97983090  9.72676297  1.76054881
  -5.02475472  1.24309618 13.74667394
   3.54260260 11.72462249  8.07302995
  -3.60688863 -0.76035791  7.42134182
  -5.02389511 12.54199298  5.76110651
   4.98007658 -1.58634643  9.75856571
 -13.38886492 12.91164125  9.74901829
  13.33957762 -1.93848802  5.75289337
   7.03081544  8.54224355  0.08451903
  -7.06917402  2.42260526 15.41165004
   3.54259260  3.69568300 13.74843703
  -3.60780762  7.24869688  1.76005698
  -7.06833839 13.71715163  7.42894500
   7.03176798 -2.77021916  8.08239749
 -13.38930416  4.87930879 15.42743411
  13.33927515  6.06916111  0.09208212
   1.11239559  7.50192381  8.08507540
  -1.14449997  3.45860476  7.41954798
   1.11269308  5.11509664  9.77115971
  -1.14576258  5.84218292  5.73628718
 -10.93915311 11.47991777 13.73798311
  10.90490778 -0.53949742  1.74837638
 -10.93948833  9.11606517 15.40932490
  10.90514904  1.82793925  0.07456427
   4.97166685 12.54812376  5.73982343
  -5.02421157 -1.57647306  9.73560842
   3.55015226  7.25337797  1.75992139
  -3.61303682  3.70040038 13.74688038
  -5.02487294  9.70222814  1.76309859
   4.97174200  1.22157526 13.74608561
   5.61036651  6.06706878  0.08240381
  -5.64988670  4.87702619 15.41215788
 -11.96260477 13.73225053  7.41923352
  11.92157910 -2.75476302  8.07030848
   3.55077214 -0.76153623  7.42673472
  -3.61244817 11.72251400  8.07788263
  11.92113449  8.52608885  0.09583631
 -11.96290165  2.40890961 15.42349642
   5.61132934 -1.94649157  5.74821372
  -5.64920886 12.89841977  9.74258831
  -2.94336549  5.48373501  7.75292702
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:  130431

 maximum and minimum number of plane-waves per node :      6531     6515

 maximum number of plane-waves:    130431
 maximum index in each direction: 
   IXMAX=   35   IYMAX=   35   IZMAX=   35
   IXMIN=  -35   IYMIN=  -35   IZMIN=  -35

 NGX is ok and might be reduce to 142
 NGY is ok and might be reduce to 142
 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   169147. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      22237. kBytes
   fftplans  :      13300. kBytes
   grid      :      39338. kBytes
   one-center:        279. kBytes
   wavefun   :      63993. kBytes
 
     INWAV:  cpu time    8.4306: real time    8.5384
 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          875 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.105
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0096: real time    0.0096


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


    POTLOK:  cpu time    0.7981: real time    0.8000
    SETDIJ:  cpu time    0.0376: real time    0.0378
    TRIAL :  cpu time   14.1408: real time   14.2219
    CORREC:  cpu time    4.9007: real time    4.9264
    CHARGE:  cpu time    1.0448: real time    1.0485
    --------------------------------------------
      LOOP:  cpu time   20.9515: real time   21.0642

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1218440E+04  (-0.1859812E-06)
 number of electron     824.0000026 magnetization      16.0000000
 augmentation part       94.7750426 magnetization       7.1569265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       742.61962433
  Ewald energy   TEWEN  =     32737.16554173
  -Hartree energ DENC   =    -83678.74390470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3272.43200260
  PAW double counting   =     81038.55943409   -81064.45284058
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11483.02010172
  atomic energy  EATOM  =     57217.00041463
  ---------------------------------------------------
  free energy    TOTEN  =     -1218.43982963 eV

  energy without entropy =    -1218.43982963  energy(sigma->0) =    -1218.43982963


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




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


    POTLOK:  cpu time    0.7877: real time    0.7895
    SETDIJ:  cpu time    0.0379: real time    0.0380
    TRIAL :  cpu time   14.1049: real time   14.1430
    CORREC:  cpu time    5.0137: real time    5.0360
    CHARGE:  cpu time    1.1083: real time    1.1120
    --------------------------------------------
      LOOP:  cpu time   21.0537: real time   21.1200

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1446315E-06  (-0.4859664E-07)
 number of electron     824.0000026 magnetization      16.0000000
 augmentation part       94.7750315 magnetization       7.1569270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       742.61962433
  Ewald energy   TEWEN  =     32737.16554173
  -Hartree energ DENC   =    -83678.73484234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3272.43202014
  PAW double counting   =     81038.55518721   -81064.44879949
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11483.02897598
  atomic energy  EATOM  =     57217.00041463
  ---------------------------------------------------
  free energy    TOTEN  =     -1218.43982977 eV

  energy without entropy =    -1218.43982977  energy(sigma->0) =    -1218.43982977


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


  average scaling for gradient   0.9334


 average (electrostatic) potential at core
  the test charge radii are     0.5201  1.1008  0.6991  0.9406  0.7215
  (the norm of the test charge is              1.0000)
       1 -40.1843       2 -40.3100       3 -40.3220       4 -40.1827       5 -40.3274
       6 -40.1511       7 -40.1567       8 -40.3290       9 -40.1639      10 -40.3000
      11 -40.1936      12 -40.3002      13 -40.3202      14 -40.1658      15 -40.2380
      16 -40.2338      17 -40.2532      18 -40.2389      19 -40.3126      20 -40.1911
      21 -40.2416      22 -40.2514      23 -40.2393      24 -40.2394      25 -38.6897
      26 -38.8073      27 -38.8576      28 -38.9018      29 -83.0053      30 -84.1627
      31 -82.8452      32 -82.3725      33 -82.8364      34 -82.3562      35 -82.8496
      36 -82.3828      37 -82.8380      38 -82.3582      39 -82.8532      40 -82.3865
      41 -60.0821      42 -60.0821      43 -60.0847      44 -60.0805      45 -60.0602
      46 -60.0394      47 -60.0416      48 -60.0609      49 -60.0483      50 -60.0395
      51 -60.0486      52 -60.0579      53 -60.0457      54 -60.0505      55 -60.0467
      56 -60.0548      57 -60.0418      58 -60.0560      59 -60.0636      60 -60.0499
      61 -60.0568      62 -60.0425      63 -60.0622      64 -60.0498      65 -57.5991
      66 -57.5977      67 -57.6025      68 -57.5968      69 -57.6003      70 -57.5799
      71 -57.5858      72 -57.6018      73 -57.5931      74 -57.5813      75 -57.5921
      76 -57.5986      77 -57.5899      78 -57.5946      79 -57.5888      80 -57.5895
      81 -57.5910      82 -57.5970      83 -57.6022      84 -57.5892      85 -57.6017
      86 -57.5895      87 -57.5980      88 -57.5901      89 -57.3788      90 -57.4105
      91 -57.4193      92 -57.3770      93 -57.4156      94 -57.3589      95 -57.3652
      96 -57.4176      97 -57.3690      98 -57.4007      99 -57.3827     100 -57.4077
     101 -57.4116     102 -57.3703     103 -57.3915     104 -57.3835     105 -57.4011
     106 -57.3950     107 -57.4148     108 -57.3799     109 -57.3976     110 -57.3993
     111 -57.3894     112 -57.3929     113 -55.2040     114 -97.4784     115 -96.4836
     116 -96.4741     117 -96.4922     118 -96.4754     119 -96.4953     120 -79.1211
     121 -79.2207     122 -79.1205     123 -79.2247     124 -79.1410     125 -79.1924
     126 -79.1429     127 -79.1929     128 -79.1477     129 -79.1744     130 -79.1569
     131 -79.1927     132 -79.1795     133 -79.1500     134 -79.1573     135 -79.1797
     136 -79.1594     137 -79.1808     138 -79.1587     139 -79.1985     140 -79.1822
     141 -79.1607     142 -79.1634     143 -79.1843     144 -79.1239     145 -79.2221
     146 -79.1217     147 -79.2240     148 -79.1738     149 -79.1612     150 -79.1754
     151 -79.1615     152 -79.1494     153 -79.1867     154 -79.1455     155 -79.1934
     156 -79.1937     157 -79.1534     158 -79.1402     159 -79.1820     160 -79.1659
     161 -79.1882     162 -79.1465     163 -79.1923     164 -79.1907     165 -79.1707
     166 -79.1445     167 -79.1851     168 -78.7458
 
 
 
 E-fermi :  -2.6826     XC(G=0):  -4.4584     alpha+bet : -3.3340


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -47.8587      1.00000
      2     -46.8547      1.00000
      3     -46.8346      1.00000
      4     -46.3863      1.00000
      5     -46.3824      1.00000
      6     -46.3769      1.00000
      7     -46.3650      1.00000
      8     -46.3632      1.00000
      9     -46.3453      1.00000
     10     -46.3417      1.00000
     11     -46.3366      1.00000
     12     -46.3345      1.00000
     13     -46.3309      1.00000
     14     -46.3288      1.00000
     15     -46.3273      1.00000
     16     -46.3253      1.00000
     17     -46.3176      1.00000
     18     -46.3160      1.00000
     19     -46.1793      1.00000
     20     -46.0587      1.00000
     21     -46.0547      1.00000
     22     -46.0464      1.00000
     23     -46.0453      1.00000
     24     -46.0424      1.00000
     25     -46.0339      1.00000
     26     -46.0327      1.00000
     27     -46.0316      1.00000
     28     -46.0216      1.00000
     29     -46.0192      1.00000
     30     -45.8867      1.00000
     31     -45.8724      1.00000
     32     -45.2545      1.00000
     33     -45.2513      1.00000
     34     -45.2389      1.00000
     35     -45.2243      1.00000
     36     -45.2224      1.00000
     37     -25.7136      1.00000
     38     -25.6652      1.00000
     39     -25.6609      1.00000
     40     -25.6549      1.00000
     41     -25.6537      1.00000
     42     -25.6512      1.00000
     43     -25.5510      1.00000
     44     -25.5357      1.00000
     45     -25.5181      1.00000
     46     -25.4966      1.00000
     47     -25.4923      1.00000
     48     -25.4893      1.00000
     49     -25.4854      1.00000
     50     -25.4833      1.00000
     51     -25.4735      1.00000
     52     -25.4697      1.00000
     53     -25.4628      1.00000
     54     -25.4608      1.00000
     55     -25.4591      1.00000
     56     -25.4520      1.00000
     57     -25.4483      1.00000
     58     -25.4436      1.00000
     59     -25.4409      1.00000
     60     -25.4386      1.00000
     61     -23.3867      1.00000
     62     -23.3776      1.00000
     63     -23.3733      1.00000
     64     -23.3688      1.00000
     65     -23.3667      1.00000
     66     -23.3652      1.00000
     67     -23.2579      1.00000
     68     -23.2427      1.00000
     69     -23.2381      1.00000
     70     -23.2345      1.00000
     71     -23.2326      1.00000
     72     -23.2305      1.00000
     73     -23.1956      1.00000
     74     -23.1825      1.00000
     75     -23.1706      1.00000
     76     -23.1674      1.00000
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     78     -23.1600      1.00000
     79     -23.1575      1.00000
     80     -23.1531      1.00000
     81     -23.1485      1.00000
     82     -23.1455      1.00000
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     84     -23.1403      1.00000
     85     -20.9910      1.00000
     86     -20.0032      1.00000
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     89     -19.9872      1.00000
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     93     -19.9591      1.00000
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     98     -17.5415      1.00000
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    100     -17.5253      1.00000
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    121     -14.4028      1.00000
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    450       0.0155      0.00000
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    454       0.1300      0.00000
    455       0.1599      0.00000
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    462       0.4757      0.00000
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    464       0.5425      0.00000
    465       1.3749      0.00000
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    468       2.0319      0.00000
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    500       3.1766      0.00000
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    502       3.2593      0.00000
    503       3.2971      0.00000
    504       3.3606      0.00000
    505       3.4215      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -47.7054      1.00000
      2     -46.8128      1.00000
      3     -46.7930      1.00000
      4     -45.9121      1.00000
      5     -45.7782      1.00000
      6     -45.7621      1.00000
      7     -45.4005      1.00000
      8     -45.3966      1.00000
      9     -45.3909      1.00000
     10     -45.3796      1.00000
     11     -45.3790      1.00000
     12     -45.3777      1.00000
     13     -45.3754      1.00000
     14     -45.3707      1.00000
     15     -45.3637      1.00000
     16     -45.3620      1.00000
     17     -45.3588      1.00000
     18     -45.3551      1.00000
     19     -45.3492      1.00000
     20     -45.3428      1.00000
     21     -45.3410      1.00000
     22     -45.0162      1.00000
     23     -45.0123      1.00000
     24     -45.0042      1.00000
     25     -44.9942      1.00000
     26     -44.9926      1.00000
     27     -44.9923      1.00000
     28     -44.9888      1.00000
     29     -44.9798      1.00000
     30     -44.9703      1.00000
     31     -44.9682      1.00000
     32     -44.2630      1.00000
     33     -44.2597      1.00000
     34     -44.2498      1.00000
     35     -44.2390      1.00000
     36     -44.2373      1.00000
     37     -25.7112      1.00000
     38     -25.6326      1.00000
     39     -25.6283      1.00000
     40     -25.6224      1.00000
     41     -25.6213      1.00000
     42     -25.6188      1.00000
     43     -25.5493      1.00000
     44     -25.5337      1.00000
     45     -25.5161      1.00000
     46     -25.4642      1.00000
     47     -25.4599      1.00000
     48     -25.4572      1.00000
     49     -25.4532      1.00000
     50     -25.4512      1.00000
     51     -25.4406      1.00000
     52     -25.4368      1.00000
     53     -25.4299      1.00000
     54     -25.4278      1.00000
     55     -25.4260      1.00000
     56     -25.4190      1.00000
     57     -25.4154      1.00000
     58     -25.4109      1.00000
     59     -25.4081      1.00000
     60     -25.4058      1.00000
     61     -23.3855      1.00000
     62     -23.3283      1.00000
     63     -23.3240      1.00000
     64     -23.3198      1.00000
     65     -23.3177      1.00000
     66     -23.3161      1.00000
     67     -23.2571      1.00000
     68     -23.1950      1.00000
     69     -23.1934      1.00000
     70     -23.1887      1.00000
     71     -23.1855      1.00000
     72     -23.1836      1.00000
     73     -23.1817      1.00000
     74     -23.1814      1.00000
     75     -23.1219      1.00000
     76     -23.1186      1.00000
     77     -23.1132      1.00000
     78     -23.1115      1.00000
     79     -23.1087      1.00000
     80     -23.1044      1.00000
     81     -23.0998      1.00000
     82     -23.0972      1.00000
     83     -23.0946      1.00000
     84     -23.0918      1.00000
     85     -20.5430      1.00000
     86     -20.0053      1.00000
     87     -20.0009      1.00000
     88     -19.9902      1.00000
     89     -19.9895      1.00000
     90     -19.9848      1.00000
     91     -19.9809      1.00000
     92     -19.9698      1.00000
     93     -19.9628      1.00000
     94     -17.5653      1.00000
     95     -17.5614      1.00000
     96     -17.5559      1.00000
     97     -17.5491      1.00000
     98     -17.5432      1.00000
     99     -17.5310      1.00000
    100     -17.5269      1.00000
    101     -17.5220      1.00000
    102     -17.5146      1.00000
    103     -17.5139      1.00000
    104     -17.5132      1.00000
    105     -17.5121      1.00000
    106     -17.4963      1.00000
    107     -17.4946      1.00000
    108     -17.4915      1.00000
    109     -17.4887      1.00000
    110     -16.6568      1.00000
    111     -15.8595      1.00000
    112     -15.8564      1.00000
    113     -15.8449      1.00000
    114     -15.8325      1.00000
    115     -15.8312      1.00000
    116     -14.4522      1.00000
    117     -14.4483      1.00000
    118     -14.4406      1.00000
    119     -14.4315      1.00000
    120     -14.4290      1.00000
    121     -14.4026      1.00000
    122     -14.3986      1.00000
    123     -14.3932      1.00000
    124     -14.3408      1.00000
    125     -14.3369      1.00000
    126     -14.3356      1.00000
    127     -14.3342      1.00000
    128     -14.3209      1.00000
    129     -14.3197      1.00000
    130     -14.3151      1.00000
    131     -14.3146      1.00000
    132     -14.1783      1.00000
    133     -14.1226      1.00000
    134     -14.0535      1.00000
    135     -14.0424      1.00000
    136     -14.0330      1.00000
    137     -13.7620      1.00000
    138     -13.7604      1.00000
    139     -13.7438      1.00000
    140     -13.7396      1.00000
    141     -11.9334      1.00000
    142     -11.9159      1.00000
    143     -11.8838      1.00000
    144     -11.8823      1.00000
    145     -11.8797      1.00000
    146     -11.8110      1.00000
    147     -11.7951      1.00000
    148     -11.7926      1.00000
    149     -11.5632      1.00000
    150     -11.5596      1.00000
    151     -11.5573      1.00000
    152     -11.5405      1.00000
    153     -11.5367      1.00000
    154     -11.5351      1.00000
    155     -11.5294      1.00000
    156     -11.5261      1.00000
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    223      -9.3058      1.00000
    224      -9.2900      1.00000
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    233      -9.1356      1.00000
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    236      -9.0400      1.00000
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    240      -9.0110      1.00000
    241      -9.0058      1.00000
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    243      -8.7821      1.00000
    244      -8.7800      1.00000
    245      -8.1417      1.00000
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    247      -7.6120      1.00000
    248      -7.5708      1.00000
    249      -7.5632      1.00000
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    253      -7.4651      1.00000
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    277      -7.1129      1.00000
    278      -7.1112      1.00000
    279      -7.1082      1.00000
    280      -7.0532      1.00000
    281      -7.0210      1.00000
    282      -6.8607      1.00000
    283      -6.8360      1.00000
    284      -6.8256      1.00000
    285      -6.7800      1.00000
    286      -6.7719      1.00000
    287      -6.7618      1.00000
    288      -6.7574      1.00000
    289      -6.7271      1.00000
    290      -6.6194      1.00000
    291      -6.5821      1.00000
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    296      -6.4505      1.00000
    297      -6.3241      1.00000
    298      -6.3198      1.00000
    299      -6.3068      1.00000
    300      -6.2914      1.00000
    301      -6.2897      1.00000
    302      -6.2811      1.00000
    303      -6.0106      1.00000
    304      -5.9903      1.00000
    305      -5.9882      1.00000
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    315      -5.9193      1.00000
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    317      -5.9134      1.00000
    318      -5.9088      1.00000
    319      -5.9062      1.00000
    320      -5.9029      1.00000
    321      -5.8951      1.00000
    322      -5.8843      1.00000
    323      -5.8549      1.00000
    324      -5.8514      1.00000
    325      -5.8431      1.00000
    326      -5.8370      1.00000
    327      -5.8334      1.00000
    328      -5.8287      1.00000
    329      -5.8220      1.00000
    330      -5.8104      1.00000
    331      -5.8083      1.00000
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    333      -5.7947      1.00000
    334      -5.5886      1.00000
    335      -5.5696      1.00000
    336      -5.5247      1.00000
    337      -5.5218      1.00000
    338      -5.5190      1.00000
    339      -5.5166      1.00000
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    341      -5.5137      1.00000
    342      -5.5114      1.00000
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    355      -5.1888      1.00000
    356      -5.1586      1.00000
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    358      -4.9621      1.00000
    359      -4.9582      1.00000
    360      -4.9561      1.00000
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    376      -4.3196      1.00000
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    381      -4.0220      1.00000
    382      -3.7112      1.00000
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    384      -3.6940      1.00000
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    394      -3.2991      1.00000
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    400      -3.2724      1.00000
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    404      -2.7357      1.00000
    405      -2.6366      0.00000
    406      -2.1631      0.00000
    407      -2.1609      0.00000
    408      -1.9361      0.00000
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    410      -1.9264      0.00000
    411      -1.9183      0.00000
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    414      -1.5040      0.00000
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    416      -1.5011      0.00000
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    432      -0.6982      0.00000
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    434      -0.6602      0.00000
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    436      -0.5692      0.00000
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    438      -0.5016      0.00000
    439      -0.4777      0.00000
    440       0.0692      0.00000
    441       0.0781      0.00000
    442       0.1150      0.00000
    443       0.1231      0.00000
    444       0.1285      0.00000
    445       0.1660      0.00000
    446       0.1693      0.00000
    447       0.1761      0.00000
    448       0.1826      0.00000
    449       0.1946      0.00000
    450       0.1962      0.00000
    451       0.2097      0.00000
    452       0.2135      0.00000
    453       0.2314      0.00000
    454       0.2607      0.00000
    455       0.4234      0.00000
    456       0.4410      0.00000
    457       0.4913      0.00000
    458       0.5443      0.00000
    459       0.6982      0.00000
    460       0.7005      0.00000
    461       0.7187      0.00000
    462       0.7332      0.00000
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    464       0.8509      0.00000
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    471       2.1910      0.00000
    472       2.1915      0.00000
    473       2.2680      0.00000
    474       2.3049      0.00000
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    490       2.6079      0.00000
    491       2.6185      0.00000
    492       2.6971      0.00000
    493       2.7454      0.00000
    494       2.7525      0.00000
    495       2.7663      0.00000
    496       2.8680      0.00000
    497       2.9998      0.00000
    498       3.0188      0.00000
    499       3.0789      0.00000
    500       3.1651      0.00000
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    502       3.2458      0.00000
    503       3.2966      0.00000
    504       3.3969      0.00000
    505       3.4754      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
 -2.323  -4.000  -0.000   0.001   0.002
 -4.000  -6.801  -0.001   0.003   0.005
 -0.000  -0.001  -0.343  -0.000  -0.001
  0.001   0.003  -0.000  -0.342   0.002
  0.002   0.005  -0.001   0.002  -0.339
 pseudopotential strength for first ion, spin component:           2
 -2.323  -4.000  -0.000   0.001   0.002
 -4.000  -6.801  -0.001   0.003   0.005
 -0.000  -0.001  -0.343  -0.000  -0.001
  0.001   0.003  -0.000  -0.342   0.002
  0.002   0.005  -0.001   0.002  -0.339
 total augmentation occupancy for first ion, spin component:           1
  3.327  -0.563   0.067  -0.223  -0.404
 -0.563   0.109  -0.011   0.038   0.068
  0.067  -0.011   0.009  -0.004  -0.007
 -0.223   0.038  -0.004   0.021   0.025
 -0.404   0.068  -0.007   0.025   0.052
 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


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.632   0.049   0.000   0.681
  2        0.635   0.049   0.000   0.684
  3        0.635   0.049   0.000   0.684
  4        0.632   0.049   0.000   0.681
  5        0.636   0.049   0.000   0.684
  6        0.632   0.049   0.000   0.681
  7        0.632   0.049   0.000   0.681
  8        0.636   0.049   0.000   0.684
  9        0.632   0.049   0.000   0.681
 10        0.635   0.049   0.000   0.684
 11        0.632   0.049   0.000   0.681
 12        0.635   0.049   0.000   0.683
 13        0.636   0.049   0.000   0.684
 14        0.632   0.049   0.000   0.681
 15        0.634   0.049   0.000   0.682
 16        0.634   0.049   0.000   0.682
 17        0.634   0.049   0.000   0.683
 18        0.634   0.049   0.000   0.682
 19        0.635   0.049   0.000   0.684
 20        0.632   0.049   0.000   0.681
 21        0.634   0.049   0.000   0.683
 22        0.634   0.049   0.000   0.683
 23        0.634   0.049   0.000   0.682
 24        0.634   0.049   0.000   0.682
 25        0.636   0.045   0.000   0.682
 26        0.640   0.044   0.000   0.684
 27        0.641   0.043   0.000   0.684
 28        0.642   0.043   0.000   0.685
 29        0.327   6.278   5.896  12.501
 30        0.363   6.380   5.845  12.588
 31        0.332   6.309   5.818  12.458
 32        0.356   6.224   5.971  12.550
 33        0.332   6.309   5.818  12.459
 34        0.357   6.224   5.973  12.554
 35        0.332   6.309   5.819  12.460
 36        0.356   6.224   5.970  12.550
 37        0.332   6.309   5.818  12.459
 38        0.357   6.224   5.973  12.554
 39        0.332   6.309   5.819  12.460
 40        0.356   6.224   5.970  12.551
 41        0.867   1.711   0.000   2.578
 42        0.867   1.711   0.000   2.577
 43        0.867   1.711   0.000   2.578
 44        0.867   1.711   0.000   2.578
 45        0.864   1.703   0.000   2.567
 46        0.864   1.702   0.000   2.566
 47        0.864   1.702   0.000   2.566
 48        0.864   1.703   0.000   2.567
 49        0.864   1.703   0.000   2.567
 50        0.864   1.702   0.000   2.566
 51        0.865   1.704   0.000   2.568
 52        0.864   1.704   0.000   2.568
 53        0.864   1.702   0.000   2.566
 54        0.864   1.703   0.000   2.567
 55        0.864   1.702   0.000   2.566
 56        0.864   1.703   0.000   2.567
 57        0.864   1.703   0.000   2.568
 58        0.864   1.704   0.000   2.568
 59        0.864   1.704   0.000   2.568
 60        0.865   1.703   0.000   2.568
 61        0.864   1.704   0.000   2.568
 62        0.864   1.703   0.000   2.568
 63        0.864   1.703   0.000   2.567
 64        0.864   1.702   0.000   2.566
 65        0.866   1.790   0.000   2.656
 66        0.866   1.790   0.000   2.656
 67        0.866   1.790   0.000   2.656
 68        0.866   1.790   0.000   2.656
 69        0.865   1.787   0.000   2.653
 70        0.865   1.786   0.000   2.651
 71        0.865   1.785   0.000   2.651
 72        0.865   1.787   0.000   2.653
 73        0.865   1.787   0.000   2.652
 74        0.865   1.787   0.000   2.652
 75        0.866   1.788   0.000   2.654
 76        0.866   1.789   0.000   2.654
 77        0.865   1.786   0.000   2.652
 78        0.865   1.787   0.000   2.652
 79        0.865   1.786   0.000   2.651
 80        0.865   1.787   0.000   2.652
 81        0.866   1.788   0.000   2.653
 82        0.866   1.789   0.000   2.654
 83        0.866   1.789   0.000   2.654
 84        0.866   1.788   0.000   2.654
 85        0.866   1.789   0.000   2.654
 86        0.866   1.788   0.000   2.653
 87        0.865   1.787   0.000   2.652
 88        0.865   1.786   0.000   2.652
 89        0.876   1.760   0.000   2.636
 90        0.875   1.762   0.000   2.637
 91        0.875   1.762   0.000   2.637
 92        0.876   1.760   0.000   2.636
 93        0.875   1.761   0.000   2.636
 94        0.875   1.758   0.000   2.633
 95        0.875   1.758   0.000   2.633
 96        0.875   1.761   0.000   2.636
 97        0.875   1.758   0.000   2.634
 98        0.875   1.761   0.000   2.636
 99        0.876   1.761   0.000   2.636
100        0.875   1.762   0.000   2.637
101        0.875   1.761   0.000   2.636
102        0.875   1.759   0.000   2.634
103        0.875   1.760   0.000   2.634
104        0.875   1.759   0.000   2.634
105        0.875   1.760   0.000   2.635
106        0.875   1.760   0.000   2.635
107        0.875   1.762   0.000   2.637
108        0.876   1.760   0.000   2.636
109        0.875   1.760   0.000   2.635
110        0.875   1.760   0.000   2.635
111        0.875   1.759   0.000   2.634
112        0.875   1.760   0.000   2.634
113        0.841   1.807   0.000   2.648
114        1.611   3.444   0.000   5.055
115        1.603   3.489   0.000   5.092
116        1.604   3.487   0.000   5.091
117        1.603   3.490   0.000   5.093
118        1.604   3.487   0.000   5.091
119        1.603   3.490   0.000   5.093
120        1.577   3.547   0.000   5.124
121        1.576   3.545   0.000   5.121
122        1.577   3.547   0.000   5.124
123        1.576   3.545   0.000   5.121
124        1.577   3.542   0.000   5.118
125        1.573   3.547   0.000   5.119
126        1.577   3.542   0.000   5.118
127        1.573   3.546   0.000   5.119
128        1.577   3.542   0.000   5.119
129        1.573   3.546   0.000   5.119
130        1.577   3.542   0.000   5.119
131        1.573   3.547   0.000   5.119
132        1.573   3.546   0.000   5.119
133        1.577   3.542   0.000   5.119
134        1.577   3.543   0.000   5.119
135        1.573   3.546   0.000   5.119
136        1.577   3.543   0.000   5.120
137        1.573   3.546   0.000   5.119
138        1.577   3.542   0.000   5.119
139        1.573   3.547   0.000   5.119
140        1.573   3.547   0.000   5.119
141        1.577   3.543   0.000   5.120
142        1.577   3.543   0.000   5.119
143        1.573   3.546   0.000   5.119
144        1.577   3.547   0.000   5.124
145        1.576   3.545   0.000   5.121
146        1.577   3.547   0.000   5.124
147        1.576   3.545   0.000   5.121
148        1.573   3.546   0.000   5.119
149        1.577   3.543   0.000   5.120
150        1.573   3.546   0.000   5.119
151        1.577   3.543   0.000   5.120
152        1.577   3.542   0.000   5.119
153        1.573   3.546   0.000   5.119
154        1.577   3.542   0.000   5.119
155        1.573   3.547   0.000   5.120
156        1.573   3.546   0.000   5.119
157        1.577   3.542   0.000   5.119
158        1.577   3.542   0.000   5.119
159        1.573   3.547   0.000   5.119
160        1.577   3.543   0.000   5.120
161        1.573   3.547   0.000   5.120
162        1.577   3.542   0.000   5.119
163        1.573   3.547   0.000   5.120
164        1.573   3.547   0.000   5.120
165        1.577   3.543   0.000   5.120
166        1.577   3.542   0.000   5.118
167        1.573   3.547   0.000   5.119
168        1.613   3.250   0.000   4.863
------------------------------------------------
tot      172.111 398.805  70.687 641.603
 


 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        0.000  -0.000   0.000   0.000
 12        0.000  -0.000   0.000   0.000
 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        0.012   0.049   0.192   0.253
 30        0.004   0.087   0.049   0.141
 31        0.003   0.007   1.232   1.241
 32        0.006   0.008   1.295   1.309
 33        0.003   0.007   1.231   1.241
 34        0.006   0.008   1.292   1.305
 35        0.003   0.007   1.232   1.241
 36        0.006   0.008   1.297   1.311
 37        0.003   0.007   1.231   1.241
 38        0.006   0.008   1.292   1.306
 39        0.003   0.007   1.232   1.241
 40        0.006   0.008   1.297   1.311
 41        0.001   0.000   0.000   0.001
 42        0.001   0.000   0.000   0.001
 43        0.001   0.000   0.000   0.001
 44        0.001   0.000   0.000   0.001
 45       -0.001  -0.007   0.000  -0.008
 46       -0.001  -0.007   0.000  -0.008
 47       -0.001  -0.007   0.000  -0.008
 48       -0.001  -0.007   0.000  -0.008
 49       -0.001  -0.007   0.000  -0.008
 50       -0.001  -0.007   0.000  -0.008
 51       -0.001  -0.007   0.000  -0.008
 52       -0.001  -0.007   0.000  -0.008
 53       -0.001  -0.007   0.000  -0.008
 54       -0.001  -0.007   0.000  -0.008
 55       -0.001  -0.007   0.000  -0.008
 56       -0.001  -0.007   0.000  -0.008
 57       -0.001  -0.007   0.000  -0.008
 58       -0.001  -0.007   0.000  -0.008
 59       -0.001  -0.007   0.000  -0.008
 60       -0.001  -0.007   0.000  -0.008
 61       -0.001  -0.007   0.000  -0.008
 62       -0.001  -0.007   0.000  -0.008
 63       -0.001  -0.007   0.000  -0.008
 64       -0.001  -0.007   0.000  -0.008
 65        0.000   0.002   0.000   0.003
 66        0.000   0.002   0.000   0.003
 67        0.000   0.002   0.000   0.003
 68        0.000   0.002   0.000   0.003
 69        0.000   0.002   0.000   0.002
 70        0.000   0.002   0.000   0.002
 71        0.000   0.002   0.000   0.002
 72        0.000   0.002   0.000   0.002
 73        0.000   0.002   0.000   0.002
 74        0.000   0.002   0.000   0.002
 75       -0.000   0.002   0.000   0.002
 76        0.000   0.002   0.000   0.002
 77        0.000   0.002   0.000   0.002
 78        0.000   0.002   0.000   0.002
 79        0.000   0.002   0.000   0.002
 80        0.000   0.002   0.000   0.002
 81        0.000   0.002   0.000   0.002
 82        0.000   0.002   0.000   0.002
 83        0.000   0.002   0.000   0.002
 84       -0.000   0.002   0.000   0.002
 85        0.000   0.002   0.000   0.002
 86        0.000   0.002   0.000   0.002
 87        0.000   0.002   0.000   0.002
 88        0.000   0.002   0.000   0.002
 89       -0.000  -0.004   0.000  -0.004
 90       -0.000  -0.004   0.000  -0.004
 91       -0.000  -0.004   0.000  -0.005
 92       -0.000  -0.004   0.000  -0.004
 93       -0.000  -0.006   0.000  -0.007
 94       -0.000  -0.006   0.000  -0.006
 95       -0.000  -0.006   0.000  -0.006
 96       -0.000  -0.006   0.000  -0.007
 97       -0.000  -0.006   0.000  -0.006
 98       -0.000  -0.006   0.000  -0.007
 99       -0.000  -0.004   0.000  -0.004
100       -0.000  -0.004   0.000  -0.004
101       -0.000  -0.006   0.000  -0.007
102       -0.000  -0.006   0.000  -0.006
103       -0.000  -0.006   0.000  -0.006
104       -0.000  -0.006   0.000  -0.006
105       -0.000  -0.004   0.000  -0.004
106       -0.000  -0.004   0.000  -0.004
107       -0.000  -0.004   0.000  -0.004
108       -0.000  -0.004   0.000  -0.004
109       -0.000  -0.004   0.000  -0.004
110       -0.000  -0.004   0.000  -0.004
111       -0.000  -0.006   0.000  -0.006
112       -0.000  -0.006   0.000  -0.006
113        0.000   0.000   0.000   0.000
114        0.005   0.201   0.000   0.207
115        0.002   0.111   0.000   0.113
116        0.002   0.114   0.000   0.117
117        0.002   0.108   0.000   0.110
118        0.002   0.114   0.000   0.117
119        0.002   0.108   0.000   0.110
120        0.001  -0.000   0.000   0.000
121        0.000  -0.000   0.000  -0.000
122        0.001  -0.000   0.000   0.000
123        0.000  -0.000   0.000  -0.000
124        0.000   0.027   0.000   0.027
125        0.001   0.025   0.000   0.026
126        0.000   0.027   0.000   0.027
127        0.001   0.025   0.000   0.026
128        0.000   0.026   0.000   0.026
129        0.001   0.026   0.000   0.027
130        0.000   0.027   0.000   0.027
131        0.001   0.025   0.000   0.026
132        0.001   0.026   0.000   0.026
133        0.000   0.026   0.000   0.026
134        0.000   0.026   0.000   0.026
135        0.001   0.026   0.000   0.027
136        0.000   0.025   0.000   0.026
137        0.001   0.026   0.000   0.027
138        0.000   0.027   0.000   0.027
139        0.001   0.025   0.000   0.026
140        0.001   0.026   0.000   0.027
141        0.000   0.025   0.000   0.026
142        0.000   0.026   0.000   0.026
143        0.001   0.026   0.000   0.027
144        0.001  -0.000   0.000   0.000
145        0.000  -0.000   0.000  -0.000
146        0.001  -0.000   0.000   0.000
147        0.000  -0.000   0.000  -0.000
148        0.001   0.026   0.000   0.027
149        0.000   0.025   0.000   0.026
150        0.001   0.026   0.000   0.027
151        0.000   0.025   0.000   0.026
152        0.000   0.027   0.000   0.027
153        0.001   0.025   0.000   0.026
154        0.000   0.027   0.000   0.027
155        0.001   0.025   0.000   0.026
156        0.001   0.025   0.000   0.026
157        0.000   0.027   0.000   0.027
158        0.000   0.026   0.000   0.026
159        0.001   0.025   0.000   0.026
160        0.000   0.026   0.000   0.026
161        0.001   0.026   0.000   0.027
162        0.000   0.027   0.000   0.027
163        0.001   0.025   0.000   0.026
164        0.001   0.026   0.000   0.027
165        0.000   0.026   0.000   0.026
166        0.000   0.026   0.000   0.026
167        0.001   0.025   0.000   0.026
168        0.003   0.231   0.000   0.233
------------------------------------------------
tot        0.082   2.022  12.872  14.977
 
    FORLOC:  cpu time    0.1904: real time    0.1907
    FORNL :  cpu time   16.5235: real time   16.5534
    STRESS:  cpu time   19.4932: real time   19.5238
    FORCOR:  cpu time    0.8745: real time    0.8758
    OFIELD:  cpu time    0.0024: real time    0.0024

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

         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)  -11.00100

 E6    (eV) :    -7.4645
 E8    (eV) :    -3.5365
 % E8        : 32.15
    FORVDW:  cpu time    1.5112: real time    1.5135

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   742.61962   742.61962   742.61962
  Ewald   10774.47311 11131.10942 10831.27993   621.56534  -510.41996  -484.50597
  Hartree 27528.54920 28218.36920 27931.81123   573.81166  -488.10177  -449.68857
  E(xc)   -3655.20658 -3656.49339 -3656.50904     0.02615    -0.04264    -0.01564
  Local  -49680.41239-50792.22223-50206.29635 -1195.57360   997.74230   934.32259
  n-local -1304.25770 -1311.06546 -1310.92369     0.04340     0.22701     0.13564
  augment  1106.97912  1127.61245  1127.55627     0.04104    -0.06692     0.01713
  Kinetic 14493.34693 14547.37975 14547.35257     0.23270     0.26389    -0.58363
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.67438    -5.79721    -5.79976    -0.08604    -0.00227     0.06688
  -------------------------------------------------------------------------------------
  Total       0.41694     1.51215     1.09078     0.06064    -0.40035    -0.25156
  in kB       0.13791     0.50015     0.36078     0.02006    -0.13242    -0.08320
  external pressure =        0.33 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     4844.00
      direct lattice vectors                 reciprocal lattice vectors
    18.984500000  0.000000000  0.000000000     0.052674550  0.030416569  0.043030049
    -9.499548523 16.451048237  0.000000000     0.000000000  0.060786400  0.021520800
    -9.499350000 -5.491156672 15.510001601     0.000000000  0.000000000  0.064474526

  length of vectors
    18.984500000 18.996800000 18.998700000     0.074507457  0.064483574  0.064474526


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.678E+02 0.322E+02 -.288E+02   0.730E+02 -.331E+02 0.317E+02   -.524E+01 0.868E+00 -.290E+01
   0.692E+02 -.385E+02 0.232E+02   -.744E+02 0.394E+02 -.261E+02   0.519E+01 -.883E+00 0.293E+01
   0.744E+02 0.379E+02 -.207E+02   -.795E+02 -.409E+02 0.205E+02   0.519E+01 0.304E+01 0.135E+00
   -.693E+02 -.375E+02 0.217E+02   0.746E+02 0.405E+02 -.215E+02   -.524E+01 -.302E+01 -.150E+00
   0.806E+01 0.332E+01 0.871E+02   -.991E+01 -.441E+01 -.928E+02   0.184E+01 0.109E+01 0.562E+01
   -.622E+01 -.233E+01 -.812E+02   0.808E+01 0.339E+01 0.868E+02   -.186E+01 -.105E+01 -.566E+01
   -.595E+01 -.742E+02 -.297E+02   0.781E+01 0.792E+02 0.326E+02   -.186E+01 -.499E+01 -.288E+01
   0.736E+01 0.816E+02 0.329E+02   -.920E+01 -.865E+02 -.358E+02   0.184E+01 0.494E+01 0.290E+01
   -.628E+02 0.417E+02 -.294E+02   0.661E+02 -.458E+02 0.323E+02   -.336E+01 0.410E+01 -.292E+01
   0.676E+02 -.420E+02 0.299E+02   -.710E+02 0.461E+02 -.327E+02   0.337E+01 -.409E+01 0.286E+01
   -.682E+02 0.380E+02 -.213E+02   0.734E+02 -.410E+02 0.211E+02   -.524E+01 0.302E+01 0.158E+00
   0.690E+02 -.345E+02 0.282E+02   -.742E+02 0.375E+02 -.281E+02   0.520E+01 -.305E+01 -.128E+00
   0.656E+02 0.471E+02 -.331E+02   -.690E+02 -.512E+02 0.360E+02   0.338E+01 0.405E+01 -.289E+01
   -.631E+02 -.412E+02 0.292E+02   0.664E+02 0.454E+02 -.321E+02   -.336E+01 -.413E+01 0.289E+01
   0.549E+01 -.768E+02 -.321E+02   -.739E+01 0.818E+02 0.349E+02   0.190E+01 -.497E+01 -.285E+01
   -.885E+01 0.796E+02 0.293E+02   0.107E+02 -.846E+02 -.323E+02   -.182E+01 0.495E+01 0.293E+01
   -.186E+01 -.864E+01 0.842E+02   0.181E+01 0.108E+02 -.898E+02   0.528E-01 -.214E+01 0.564E+01
   -.342E+01 0.721E+01 -.856E+02   0.337E+01 -.937E+01 0.912E+02   0.529E-01 0.216E+01 -.564E+01
   0.738E+02 0.315E+02 -.288E+02   -.790E+02 -.324E+02 0.317E+02   0.520E+01 0.897E+00 -.291E+01
   -.697E+02 -.336E+02 0.281E+02   0.750E+02 0.344E+02 -.309E+02   -.524E+01 -.861E+00 0.290E+01
   -.179E+01 -.812E+02 -.208E+02   0.174E+01 0.873E+02 0.207E+02   0.532E-01 -.604E+01 0.151E+00
   -.351E+01 0.841E+02 0.209E+02   0.346E+01 -.901E+02 -.207E+02   0.521E-01 0.604E+01 -.136E+00
   -.852E+01 0.192E+01 0.835E+02   0.103E+02 -.302E+01 -.892E+02   -.182E+01 0.111E+01 0.565E+01
   0.481E+01 -.501E+01 -.838E+02   -.671E+01 0.604E+01 0.895E+02   0.190E+01 -.103E+01 -.564E+01
   0.573E+02 -.338E+02 0.234E+02   -.560E+02 0.382E+02 -.265E+02   -.136E+01 -.445E+01 0.316E+01
   0.873E+02 -.722E+01 0.262E+02   -.921E+02 0.515E+01 -.279E+02   0.481E+01 0.205E+01 0.178E+01
   0.453E+02 -.258E+02 -.230E+02   -.459E+02 0.273E+02 0.282E+02   0.517E+00 -.155E+01 -.525E+01
   -.120E+01 0.262E+02 0.311E+00   0.508E+01 -.300E+02 -.713E+00   -.389E+01 0.381E+01 0.422E+00
   -.897E+03 -.199E+02 0.732E+01   0.899E+03 0.199E+02 -.732E+01   -.234E+01 0.343E-02 -.216E-02
   0.759E+03 -.548E+02 0.346E+02   -.763E+03 0.548E+02 -.347E+02   0.457E+01 -.380E-01 0.244E-01
   -.800E+01 -.501E+03 -.713E+03   0.801E+01 0.501E+03 0.713E+03   -.122E-01 -.215E+00 -.307E+00
   -.874E+01 0.670E+03 0.943E+03   0.869E+01 -.667E+03 -.939E+03   0.490E-01 -.291E+01 -.411E+01
   -.439E+03 0.248E+03 -.727E+03   0.439E+03 -.248E+03 0.727E+03   -.226E+00 0.122E+00 -.339E+00
   0.596E+03 -.343E+03 0.903E+03   -.593E+03 0.342E+03 -.899E+03   -.247E+01 0.147E+01 -.411E+01
   -.451E+03 0.780E+03 -.598E+00   0.451E+03 -.780E+03 0.604E+00   -.184E+00 0.278E+00 -.617E-02
   0.583E+03 -.956E+03 0.130E+02   -.581E+03 0.952E+03 -.130E+02   -.249E+01 0.439E+01 0.179E-01
   -.441E+03 -.741E+03 0.147E+01   0.442E+03 0.742E+03 -.146E+01   -.225E+00 -.360E+00 -.432E-02
   0.576E+03 0.101E+04 0.211E+01   -.574E+03 -.101E+04 -.211E+01   -.247E+01 -.436E+01 0.309E-02
   -.454E+03 -.262E+03 0.706E+03   0.454E+03 0.262E+03 -.707E+03   -.177E+00 -.934E-01 0.267E+00
   0.565E+03 0.324E+03 -.948E+03   -.562E+03 -.323E+03 0.944E+03   -.248E+01 -.144E+01 0.416E+01
   0.485E+01 0.177E+02 0.263E+03   -.466E+01 -.163E+02 -.268E+03   -.191E+00 -.140E+01 0.569E+01
   -.813E+01 -.332E+02 -.262E+03   0.831E+01 0.318E+02 0.268E+03   -.175E+00 0.141E+01 -.570E+01
   0.552E+01 -.242E+03 -.106E+03   -.534E+01 0.248E+03 0.107E+03   -.180E+00 -.583E+01 -.581E+00
   -.892E+01 0.235E+03 0.117E+03   0.912E+01 -.241E+03 -.118E+03   -.189E+00 0.584E+01 0.578E+00
   -.218E+03 0.111E+03 -.534E+02   0.222E+03 -.115E+03 0.558E+02   -.381E+01 0.355E+01 -.248E+01
   0.213E+03 -.873E+02 0.858E+02   -.217E+03 0.909E+02 -.883E+02   0.376E+01 -.358E+01 0.256E+01
   0.214E+03 0.113E+03 -.562E+02   -.218E+03 -.117E+03 0.587E+02   0.376E+01 0.360E+01 -.252E+01
   -.220E+03 -.867E+02 0.868E+02   0.224E+03 0.902E+02 -.893E+02   -.381E+01 -.352E+01 0.252E+01
   -.102E+02 -.249E+03 -.560E+02   0.906E+01 0.254E+03 0.584E+02   0.117E+01 -.507E+01 -.249E+01
   0.314E+02 0.238E+03 0.783E+02   -.302E+02 -.243E+03 -.808E+02   -.122E+01 0.505E+01 0.254E+01
   0.205E+03 0.983E+02 -.106E+03   -.210E+03 -.101E+03 0.107E+03   0.500E+01 0.286E+01 -.597E+00
   -.192E+03 -.112E+03 0.112E+03   0.197E+03 0.115E+03 -.112E+03   -.496E+01 -.289E+01 0.563E+00
   0.298E+02 0.851E+01 0.249E+03   -.286E+02 -.923E+01 -.255E+03   -.122E+01 0.707E+00 0.560E+01
   -.126E+02 0.349E+02 -.250E+03   0.114E+02 -.342E+02 0.255E+03   0.117E+01 -.659E+00 -.561E+01
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 -----------------------------------------------------------------------------------------------
   0.979E+01 0.111E+02 0.133E+02   0.455E-12 -.141E-11 0.117E-11   -.979E+01 -.111E+02 -.133E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.13975      6.46774      3.59930         0.004125      0.005773     -0.008502
     -2.17799      4.50095     11.90240         0.003326     -0.006182      0.003845
     -2.17845      9.71683      8.21735         0.003558      0.009436     -0.002441
      2.14015      1.23373      7.30011         0.002589     -0.008767      0.003099
      2.80932     12.59262      0.06992        -0.005795     -0.001454      0.003529
     -2.83059     -1.63678     15.41473        -0.000094      0.003543     -0.001337
     -2.82996     15.07532      3.60266         0.000859     -0.001151      0.002411
      2.81001     -4.13781     11.89544        -0.006136      0.003978     -0.000523
      4.95665     11.35408      3.60133        -0.005420     -0.004093     -0.000579
     -4.99217     -0.38080     11.89725         0.007911      0.003002     -0.003412
      2.13420      9.72860      8.20970         0.003094      0.010617     -0.002958
     -2.17328      1.24401      7.29121         0.002127     -0.006833      0.000830
     -4.99362     11.34192      3.61175         0.003589      0.000059     -0.001013
      4.95675     -0.39515     11.90686        -0.005515      0.000805     -0.004110
      2.79468     15.09137      3.58432        -0.003512     -0.005164      0.003322
     -2.83949     -4.11768     11.88079         0.002567      0.002250      0.002605
     -0.03136      7.71044      0.07953         0.003796      0.003835     -0.003004
     -0.03776      3.24549     15.43070         0.001733     -0.006787      0.001187
     -2.17343      6.45715      3.60674         0.004345      0.004164     -0.006975
      2.13419      4.49067     11.91247         0.002134     -0.006694      0.007558
     -0.03748     13.46091      8.21044         0.002678      0.005509     -0.005633
     -0.03052     -2.49911      7.29611         0.003175     -0.002635      0.003019
     -2.84049     12.57251      0.08406         0.003640      0.002601      0.002357
      2.79485     -1.65909     15.42396        -0.003638      0.004914     -0.003684
     -3.54108      3.58657      9.09586        -0.017270     -0.014426      0.015266
     -4.76362      2.30905      9.35939        -0.005406     -0.025490      0.013648
     -3.90945      3.02920     10.75771        -0.012729     -0.020044      0.016133
     -3.02889      1.95559      9.62711        -0.001759     -0.010589      0.014950
      1.12625      5.48064      7.75708        -0.010788      0.001982      0.000794
     -1.20602      5.48095      7.75324        -0.020030      0.002591     -0.002847
      9.47441      0.67970      0.96155        -0.000522      0.001806      0.001793
     -9.52695     10.29724     14.57270        -0.001134      0.001623      0.001821
      5.32144      7.87860      0.97136         0.001238     -0.000214      0.000470
     -5.34073      3.05848     14.58078         0.002388      0.000481     -0.002096
      5.31118     12.67786      7.74471         0.001994     -0.000364      0.000152
     13.64841     -1.75854      7.74377         0.003927      0.001402     -0.000797
      5.32226     -1.71303      7.75297         0.000793      0.001230     -0.000391
     -5.33986     12.72243      7.75120         0.002166     -0.000737     -0.000619
      5.31103      3.06794     14.53763         0.001791      0.000957     -0.001431
     13.64748      7.88553      0.92573         0.003616     -0.000149     -0.000281
     -0.00978      5.98958      5.15677         0.006417      0.003817     -0.012653
     -0.01401      4.97143     10.35438         0.005407     -0.001278      0.011273
     -0.01379      8.10025      8.14315         0.005558      0.013904      0.001356
     -0.00955      2.86148      7.36797         0.006020     -0.010722     -0.002994
      1.79764     14.89032      1.08427        -0.003893     -0.000022      0.001931
     -1.83685     -3.93544     14.39640         0.000357     -0.000271      0.002548
     -1.83713     14.88255      1.09533         0.000652      0.003226      0.000599
      1.79800     -3.94861     14.40025        -0.004120      0.001687      0.000473
      4.29221     10.57686      1.09605        -0.002615     -0.003275     -0.002010
     -4.32642      0.38111     14.40578        -0.000153      0.003608     -0.001016
      2.46228     12.40902      8.13228         0.005956      0.008195     -0.001824
     -2.51308     -1.44110      7.36331        -0.000581     -0.004344      0.000436
     -4.32580     13.45119      5.16847        -0.000517     -0.000842      0.002459
      4.29271     -2.49681     10.33794        -0.002403     -0.000534     -0.003702
      4.28314     13.45738      5.15836        -0.000776     -0.002209      0.000633
     -4.32823     -2.48599     10.32891         0.003306      0.000547     -0.000042
      2.46992      7.42861      1.09603         0.007932      0.003748     -0.009041
     -2.51902      3.53142     14.40965        -0.004305     -0.004232      0.002637
     -2.51370      7.42109      1.09925        -0.000163      0.001875     -0.004896
      2.46205      3.52313     14.41306         0.004719     -0.004282      0.005841
     -2.51863     12.40356      8.13969        -0.003588      0.006048     -0.001942
      2.47066     -1.44606      7.37025         0.007161     -0.008511      0.000444
     -4.32891     10.56527      1.10391         0.002782      0.000880     -0.000371
      4.28321      0.36991     14.40902        -0.000894      0.001615     -0.002122
     -0.01640      6.39310      3.73277         0.002845      0.002317     -0.001522
     -0.02195      4.56762     11.77847         0.001393     -0.002477     -0.000311
     -0.02170      9.57726      8.23805         0.002291      0.003051     -0.002179
     -0.01627      1.38449      7.27363         0.001184      0.000241      0.001258
      2.73381     13.95317      1.74790        -0.005514     -0.002611      0.002994
     -2.76286     -2.98989     13.72715        -0.000304      0.002461      0.001398
     -2.76312     13.93633      1.76364         0.000366      0.001512      0.002034
      2.73413     -3.01029     13.73810        -0.005428      0.003721     -0.001665
      3.94574     11.85780      1.75566        -0.005978     -0.002356      0.001340
     -3.97274     -0.89192     13.73429         0.000888      0.001496     -0.001983
      1.18168     11.67296      8.23280         0.000283      0.000387     -0.002935
     -1.23277     -0.70384      7.27183         0.003738     -0.001546      0.001026
     -3.97256     13.24310      3.74403         0.000425     -0.000846     -0.000163
      3.94604     -2.30317     11.76554        -0.005961      0.001845     -0.001882
      3.93918     13.25960      3.72981        -0.004115     -0.004679      0.002135
     -3.97563     -2.28338     11.75370         0.002583      0.000807     -0.002098
      1.18804      7.09440      1.75818         0.000182      0.000608      0.000276
     -1.23946      3.86957     13.74663         0.003747     -0.004067      0.000294
     -1.23341      7.08867      1.76387         0.004194      0.001949     -0.002896
      1.18142      3.86349     13.75271        -0.000929     -0.002902     -0.002556
     -1.23917     11.66543      8.23679         0.004738      0.004261     -0.002967
      1.18862     -0.71081      7.27602        -0.001396      0.001739      0.001263
     -3.97626     11.84060      1.77081         0.002164     -0.000555     -0.000760
      3.93934     -0.91053     13.74585        -0.004024      0.003535     -0.003603
      1.19660      6.62499      3.07715         0.005734      0.002055     -0.000476
     -1.23914      4.34039     12.42949         0.001738     -0.002509     -0.003113
     -1.23899     10.26673      8.24085         0.002756      0.000578     -0.002436
      1.19691      0.68917      7.27389         0.003816      0.000799      0.002339
      3.14130     12.78860      1.08800        -0.006624     -0.003695     -0.000519
     -3.16514     -1.82596     14.39521         0.000987      0.002080      0.001740
     -3.16485     14.17760      3.08398         0.001536      0.001920      0.001748
      3.14174     -3.24346     12.42003        -0.006770      0.000735     -0.003641
      4.35041     12.09114      3.07573        -0.004126     -0.005430      0.002674
     -4.38203     -1.11908     12.41499         0.001613      0.004866     -0.002649
      1.19097     10.27307      8.23694         0.005642      0.002421     -0.002797
     -1.23340      0.69486      7.26887         0.001569      0.001784      0.000867
     -4.38241     12.07572      3.08907         0.000031     -0.001795      0.001923
      4.35061     -1.13676     12.42612        -0.004198      0.004012     -0.004088
      3.13441     14.19444      3.06828        -0.005410     -0.002139      0.004496
     -3.16857     -3.22318     12.40786         0.002124     -0.000677     -0.000615
     -0.02421      7.32441      1.09771         0.003236      0.004041     -0.006937
     -0.03067      3.63355     14.41322         0.001506     -0.006488      0.004922
     -1.23360      6.61947      3.08143         0.002956      0.001022      0.000555
      1.19072      4.33447     12.43434         0.004664     -0.003373     -0.000979
     -0.03034     12.37232      8.23670         0.002967      0.008745     -0.004125
     -0.02354     -1.41043      7.27213         0.002065     -0.006361      0.001835
     -3.16917     12.77080      1.10328         0.002689      0.000659     -0.001375
      3.13462     -1.84615     14.40625        -0.005406      0.004640     -0.000615
     -3.81029      2.72060      9.71007        -0.008387     -0.018000      0.015730
      3.43960      5.48291      7.75880        -0.023281      0.003953     -0.002251
      9.50016      2.02647      2.86842        -0.001196      0.002761      0.002274
      6.50088      7.21235      2.86856        -0.001540     -0.001622      0.006185
    -12.48505     10.66533      7.75870        -0.003274     -0.005477     -0.000314
      6.50203      0.29763      7.75822        -0.002320      0.006574      0.000454
    -12.48528      3.75248     12.64516        -0.002048      0.002517     -0.005445
      1.11550      5.84538      5.74195         0.000696      0.001824      0.001790
     -1.14811      5.12091      9.77242        -0.004861      0.009922     -0.003923
      1.11627      3.46046      7.42883         0.000725      0.002312      0.005903
     -1.14896      7.50359      8.08723        -0.005129     -0.002172      0.000943
      8.05029      1.83601      0.07374        -0.001178      0.001113      0.000709
     -8.10449      9.11917     15.40127        -0.001799     -0.000097      0.002551
      8.05031     -0.54280      1.75572        -0.000844      0.001171      0.000604
     -8.10436     11.47118     13.73837        -0.001852      0.002280      0.000699
      4.97983      9.72676      1.76055        -0.003254      0.000188     -0.001508
     -5.02475      1.24310     13.74667         0.001061     -0.000040     -0.001417
      3.54260     11.72462      8.07303        -0.001244      0.004150     -0.000266
     -3.60689     -0.76036      7.42134         0.005972     -0.002474     -0.001122
     -5.02390     12.54199      5.76111         0.000974     -0.000358     -0.001083
      4.98008     -1.58635      9.75857        -0.002892     -0.001786     -0.000415
    -13.38886     12.91164      9.74902         0.001416      0.000620      0.000101
     13.33958     -1.93849      5.75289         0.002372     -0.000158     -0.000505
      7.03082      8.54224      0.08452         0.000593      0.000711     -0.002308
     -7.06917      2.42261     15.41165         0.001458     -0.001594     -0.000764
      3.54259      3.69568     13.74844        -0.002121     -0.001137      0.003074
     -3.60781      7.24870      1.76006         0.006290     -0.000082     -0.003686
     -7.06834     13.71715      7.42895         0.000327      0.000756     -0.002050
      7.03177     -2.77022      8.08240         0.001021     -0.000370      0.000321
    -13.38930      4.87931     15.42743         0.001103      0.000461     -0.000400
     13.33928      6.06916      0.09208         0.001744      0.000330     -0.000666
      1.11240      7.50192      8.08508         0.000442     -0.000318      0.000535
     -1.14450      3.45860      7.41955        -0.004674      0.007824     -0.011298
      1.11269      5.11510      9.77116         0.000730     -0.002419     -0.002696
     -1.14576      5.84218      5.73629        -0.004768     -0.002507      0.001689
    -10.93915     11.47992     13.73798        -0.002479      0.001177      0.002674
     10.90491     -0.53950      1.74838        -0.000678     -0.000514      0.001084
    -10.93949      9.11607     15.40932        -0.001712      0.002470      0.001521
     10.90515      1.82794      0.07456        -0.001097      0.001482     -0.000350
      4.97167     12.54812      5.73982        -0.000554     -0.001655      0.000679
     -5.02421     -1.57647      9.73561         0.003253      0.001701     -0.000818
      3.55015      7.25338      1.75992        -0.002657      0.001292     -0.005078
     -3.61304      3.70040     13.74688         0.006453     -0.002626      0.001165
     -5.02487      9.70223      1.76310         0.002827     -0.000372      0.000522
      4.97174      1.22158     13.74609        -0.000592      0.001318     -0.001284
      5.61037      6.06707      0.08240        -0.000730      0.000823     -0.003076
     -5.64989      4.87703     15.41216         0.000520      0.000549     -0.000619
    -11.96260     13.73225      7.41923         0.002469     -0.000030     -0.000290
     11.92158     -2.75476      8.07031         0.002106      0.002469      0.000094
      3.55077     -0.76154      7.42673        -0.003466     -0.004585     -0.000955
     -3.61245     11.72251      8.07788         0.007200      0.004137     -0.000385
     11.92113      8.52609      0.09584         0.000903     -0.000563      0.000946
    -11.96290      2.40891     15.42350         0.002276     -0.000228     -0.001172
      5.61133     -1.94649      5.74821        -0.001109     -0.002033     -0.000585
     -5.64921     12.89842      9.74259        -0.000053     -0.000721     -0.000162
     -2.94337      5.48374      7.75293         0.018716      0.011866     -0.004766
 -----------------------------------------------------------------------------------
    total drift:                                0.006012     -0.007422      0.009164


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1229.44083157 eV

  energy  without entropy=    -1229.44083157  energy(sigma->0) =    -1229.44083157
 


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


    POTLOK:  cpu time    0.8189: real time    0.8208


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


 stress matrix after NEB project (eV)
      0.41694      0.06064     -0.25156
      0.06064      1.51215     -0.40035
     -0.25156     -0.40035      1.09078
  FORCES: max atom, RMS     0.029415    0.007936
  FORCE total and by dimension    0.102867    0.025490
  Stress total and by dimension    2.026011    1.512150
 writing wavefunctions
     LOOP+:  cpu time  157.8652: real time  158.6270
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.632   0.049   0.000   0.681
  2        0.635   0.049   0.000   0.684
  3        0.635   0.049   0.000   0.684
  4        0.632   0.049   0.000   0.681
  5        0.636   0.049   0.000   0.684
  6        0.632   0.049   0.000   0.681
  7        0.632   0.049   0.000   0.681
  8        0.636   0.049   0.000   0.684
  9        0.632   0.049   0.000   0.681
 10        0.635   0.049   0.000   0.684
 11        0.632   0.049   0.000   0.681
 12        0.635   0.049   0.000   0.683
 13        0.636   0.049   0.000   0.684
 14        0.632   0.049   0.000   0.681
 15        0.634   0.049   0.000   0.682
 16        0.634   0.049   0.000   0.682
 17        0.634   0.049   0.000   0.683
 18        0.634   0.049   0.000   0.682
 19        0.635   0.049   0.000   0.684
 20        0.632   0.049   0.000   0.681
 21        0.634   0.049   0.000   0.683
 22        0.634   0.049   0.000   0.683
 23        0.634   0.049   0.000   0.682
 24        0.634   0.049   0.000   0.682
 25        0.636   0.045   0.000   0.682
 26        0.640   0.044   0.000   0.684
 27        0.641   0.043   0.000   0.684
 28        0.642   0.043   0.000   0.685
 29        0.327   6.278   5.896  12.501
 30        0.363   6.380   5.845  12.588
 31        0.332   6.309   5.818  12.458
 32        0.356   6.224   5.971  12.550
 33        0.332   6.309   5.818  12.459
 34        0.357   6.224   5.973  12.554
 35        0.332   6.309   5.819  12.460
 36        0.356   6.224   5.970  12.550
 37        0.332   6.309   5.818  12.459
 38        0.357   6.224   5.973  12.554
 39        0.332   6.309   5.819  12.460
 40        0.356   6.224   5.970  12.551
 41        0.867   1.711   0.000   2.578
 42        0.867   1.711   0.000   2.577
 43        0.867   1.711   0.000   2.578
 44        0.867   1.711   0.000   2.578
 45        0.864   1.703   0.000   2.567
 46        0.864   1.702   0.000   2.566
 47        0.864   1.702   0.000   2.566
 48        0.864   1.703   0.000   2.567
 49        0.864   1.703   0.000   2.567
 50        0.864   1.702   0.000   2.566
 51        0.865   1.704   0.000   2.568
 52        0.864   1.704   0.000   2.568
 53        0.864   1.702   0.000   2.566
 54        0.864   1.703   0.000   2.567
 55        0.864   1.702   0.000   2.566
 56        0.864   1.703   0.000   2.567
 57        0.864   1.703   0.000   2.568
 58        0.864   1.704   0.000   2.568
 59        0.864   1.704   0.000   2.568
 60        0.865   1.703   0.000   2.568
 61        0.864   1.704   0.000   2.568
 62        0.864   1.703   0.000   2.568
 63        0.864   1.703   0.000   2.567
 64        0.864   1.702   0.000   2.566
 65        0.866   1.790   0.000   2.656
 66        0.866   1.790   0.000   2.656
 67        0.866   1.790   0.000   2.656
 68        0.866   1.790   0.000   2.656
 69        0.865   1.787   0.000   2.653
 70        0.865   1.786   0.000   2.651
 71        0.865   1.785   0.000   2.651
 72        0.865   1.787   0.000   2.653
 73        0.865   1.787   0.000   2.652
 74        0.865   1.787   0.000   2.652
 75        0.866   1.788   0.000   2.654
 76        0.866   1.789   0.000   2.654
 77        0.865   1.786   0.000   2.652
 78        0.865   1.787   0.000   2.652
 79        0.865   1.786   0.000   2.651
 80        0.865   1.787   0.000   2.652
 81        0.866   1.788   0.000   2.653
 82        0.866   1.789   0.000   2.654
 83        0.866   1.789   0.000   2.654
 84        0.866   1.788   0.000   2.654
 85        0.866   1.789   0.000   2.654
 86        0.866   1.788   0.000   2.653
 87        0.865   1.787   0.000   2.652
 88        0.865   1.786   0.000   2.652
 89        0.876   1.760   0.000   2.636
 90        0.875   1.762   0.000   2.637
 91        0.875   1.762   0.000   2.637
 92        0.876   1.760   0.000   2.636
 93        0.875   1.761   0.000   2.636
 94        0.875   1.758   0.000   2.633
 95        0.875   1.758   0.000   2.633
 96        0.875   1.761   0.000   2.636
 97        0.875   1.758   0.000   2.634
 98        0.875   1.761   0.000   2.636
 99        0.876   1.761   0.000   2.636
100        0.875   1.762   0.000   2.637
101        0.875   1.761   0.000   2.636
102        0.875   1.759   0.000   2.634
103        0.875   1.760   0.000   2.634
104        0.875   1.759   0.000   2.634
105        0.875   1.760   0.000   2.635
106        0.875   1.760   0.000   2.635
107        0.875   1.762   0.000   2.637
108        0.876   1.760   0.000   2.636
109        0.875   1.760   0.000   2.635
110        0.875   1.760   0.000   2.635
111        0.875   1.759   0.000   2.634
112        0.875   1.760   0.000   2.634
113        0.841   1.807   0.000   2.648
114        1.611   3.444   0.000   5.055
115        1.603   3.489   0.000   5.092
116        1.604   3.487   0.000   5.091
117        1.603   3.490   0.000   5.093
118        1.604   3.487   0.000   5.091
119        1.603   3.490   0.000   5.093
120        1.577   3.547   0.000   5.124
121        1.576   3.545   0.000   5.121
122        1.577   3.547   0.000   5.124
123        1.576   3.545   0.000   5.121
124        1.577   3.542   0.000   5.118
125        1.573   3.547   0.000   5.119
126        1.577   3.542   0.000   5.118
127        1.573   3.546   0.000   5.119
128        1.577   3.542   0.000   5.119
129        1.573   3.546   0.000   5.119
130        1.577   3.542   0.000   5.119
131        1.573   3.547   0.000   5.119
132        1.573   3.546   0.000   5.119
133        1.577   3.542   0.000   5.119
134        1.577   3.543   0.000   5.119
135        1.573   3.546   0.000   5.119
136        1.577   3.543   0.000   5.120
137        1.573   3.546   0.000   5.119
138        1.577   3.542   0.000   5.119
139        1.573   3.547   0.000   5.119
140        1.573   3.547   0.000   5.119
141        1.577   3.543   0.000   5.120
142        1.577   3.543   0.000   5.119
143        1.573   3.546   0.000   5.119
144        1.577   3.547   0.000   5.124
145        1.576   3.545   0.000   5.121
146        1.577   3.547   0.000   5.124
147        1.576   3.545   0.000   5.121
148        1.573   3.546   0.000   5.119
149        1.577   3.543   0.000   5.120
150        1.573   3.546   0.000   5.119
151        1.577   3.543   0.000   5.120
152        1.577   3.542   0.000   5.119
153        1.573   3.546   0.000   5.119
154        1.577   3.542   0.000   5.119
155        1.573   3.547   0.000   5.120
156        1.573   3.546   0.000   5.119
157        1.577   3.542   0.000   5.119
158        1.577   3.542   0.000   5.119
159        1.573   3.547   0.000   5.119
160        1.577   3.543   0.000   5.120
161        1.573   3.547   0.000   5.120
162        1.577   3.542   0.000   5.119
163        1.573   3.547   0.000   5.120
164        1.573   3.547   0.000   5.120
165        1.577   3.543   0.000   5.120
166        1.577   3.542   0.000   5.118
167        1.573   3.547   0.000   5.119
168        1.613   3.250   0.000   4.863
------------------------------------------------
tot      172.111 398.805  70.687 641.603
 


 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        0.000  -0.000   0.000   0.000
 12        0.000  -0.000   0.000   0.000
 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        0.012   0.049   0.192   0.253
 30        0.004   0.087   0.049   0.141
 31        0.003   0.007   1.232   1.241
 32        0.006   0.008   1.295   1.309
 33        0.003   0.007   1.231   1.241
 34        0.006   0.008   1.292   1.305
 35        0.003   0.007   1.232   1.241
 36        0.006   0.008   1.297   1.311
 37        0.003   0.007   1.231   1.241
 38        0.006   0.008   1.292   1.306
 39        0.003   0.007   1.232   1.241
 40        0.006   0.008   1.297   1.311
 41        0.001   0.000   0.000   0.001
 42        0.001   0.000   0.000   0.001
 43        0.001   0.000   0.000   0.001
 44        0.001   0.000   0.000   0.001
 45       -0.001  -0.007   0.000  -0.008
 46       -0.001  -0.007   0.000  -0.008
 47       -0.001  -0.007   0.000  -0.008
 48       -0.001  -0.007   0.000  -0.008
 49       -0.001  -0.007   0.000  -0.008
 50       -0.001  -0.007   0.000  -0.008
 51       -0.001  -0.007   0.000  -0.008
 52       -0.001  -0.007   0.000  -0.008
 53       -0.001  -0.007   0.000  -0.008
 54       -0.001  -0.007   0.000  -0.008
 55       -0.001  -0.007   0.000  -0.008
 56       -0.001  -0.007   0.000  -0.008
 57       -0.001  -0.007   0.000  -0.008
 58       -0.001  -0.007   0.000  -0.008
 59       -0.001  -0.007   0.000  -0.008
 60       -0.001  -0.007   0.000  -0.008
 61       -0.001  -0.007   0.000  -0.008
 62       -0.001  -0.007   0.000  -0.008
 63       -0.001  -0.007   0.000  -0.008
 64       -0.001  -0.007   0.000  -0.008
 65        0.000   0.002   0.000   0.003
 66        0.000   0.002   0.000   0.003
 67        0.000   0.002   0.000   0.003
 68        0.000   0.002   0.000   0.003
 69        0.000   0.002   0.000   0.002
 70        0.000   0.002   0.000   0.002
 71        0.000   0.002   0.000   0.002
 72        0.000   0.002   0.000   0.002
 73        0.000   0.002   0.000   0.002
 74        0.000   0.002   0.000   0.002
 75       -0.000   0.002   0.000   0.002
 76        0.000   0.002   0.000   0.002
 77        0.000   0.002   0.000   0.002
 78        0.000   0.002   0.000   0.002
 79        0.000   0.002   0.000   0.002
 80        0.000   0.002   0.000   0.002
 81        0.000   0.002   0.000   0.002
 82        0.000   0.002   0.000   0.002
 83        0.000   0.002   0.000   0.002
 84       -0.000   0.002   0.000   0.002
 85        0.000   0.002   0.000   0.002
 86        0.000   0.002   0.000   0.002
 87        0.000   0.002   0.000   0.002
 88        0.000   0.002   0.000   0.002
 89       -0.000  -0.004   0.000  -0.004
 90       -0.000  -0.004   0.000  -0.004
 91       -0.000  -0.004   0.000  -0.005
 92       -0.000  -0.004   0.000  -0.004
 93       -0.000  -0.006   0.000  -0.007
 94       -0.000  -0.006   0.000  -0.006
 95       -0.000  -0.006   0.000  -0.006
 96       -0.000  -0.006   0.000  -0.007
 97       -0.000  -0.006   0.000  -0.006
 98       -0.000  -0.006   0.000  -0.007
 99       -0.000  -0.004   0.000  -0.004
100       -0.000  -0.004   0.000  -0.004
101       -0.000  -0.006   0.000  -0.007
102       -0.000  -0.006   0.000  -0.006
103       -0.000  -0.006   0.000  -0.006
104       -0.000  -0.006   0.000  -0.006
105       -0.000  -0.004   0.000  -0.004
106       -0.000  -0.004   0.000  -0.004
107       -0.000  -0.004   0.000  -0.004
108       -0.000  -0.004   0.000  -0.004
109       -0.000  -0.004   0.000  -0.004
110       -0.000  -0.004   0.000  -0.004
111       -0.000  -0.006   0.000  -0.006
112       -0.000  -0.006   0.000  -0.006
113        0.000   0.000   0.000   0.000
114        0.005   0.201   0.000   0.207
115        0.002   0.111   0.000   0.113
116        0.002   0.114   0.000   0.117
117        0.002   0.108   0.000   0.110
118        0.002   0.114   0.000   0.117
119        0.002   0.108   0.000   0.110
120        0.001  -0.000   0.000   0.000
121        0.000  -0.000   0.000  -0.000
122        0.001  -0.000   0.000   0.000
123        0.000  -0.000   0.000  -0.000
124        0.000   0.027   0.000   0.027
125        0.001   0.025   0.000   0.026
126        0.000   0.027   0.000   0.027
127        0.001   0.025   0.000   0.026
128        0.000   0.026   0.000   0.026
129        0.001   0.026   0.000   0.027
130        0.000   0.027   0.000   0.027
131        0.001   0.025   0.000   0.026
132        0.001   0.026   0.000   0.026
133        0.000   0.026   0.000   0.026
134        0.000   0.026   0.000   0.026
135        0.001   0.026   0.000   0.027
136        0.000   0.025   0.000   0.026
137        0.001   0.026   0.000   0.027
138        0.000   0.027   0.000   0.027
139        0.001   0.025   0.000   0.026
140        0.001   0.026   0.000   0.027
141        0.000   0.025   0.000   0.026
142        0.000   0.026   0.000   0.026
143        0.001   0.026   0.000   0.027
144        0.001  -0.000   0.000   0.000
145        0.000  -0.000   0.000  -0.000
146        0.001  -0.000   0.000   0.000
147        0.000  -0.000   0.000  -0.000
148        0.001   0.026   0.000   0.027
149        0.000   0.025   0.000   0.026
150        0.001   0.026   0.000   0.027
151        0.000   0.025   0.000   0.026
152        0.000   0.027   0.000   0.027
153        0.001   0.025   0.000   0.026
154        0.000   0.027   0.000   0.027
155        0.001   0.025   0.000   0.026
156        0.001   0.025   0.000   0.026
157        0.000   0.027   0.000   0.027
158        0.000   0.026   0.000   0.026
159        0.001   0.025   0.000   0.026
160        0.000   0.026   0.000   0.026
161        0.001   0.026   0.000   0.027
162        0.000   0.027   0.000   0.027
163        0.001   0.025   0.000   0.026
164        0.001   0.026   0.000   0.027
165        0.000   0.026   0.000   0.026
166        0.000   0.026   0.000   0.026
167        0.001   0.025   0.000   0.026
168        0.003   0.231   0.000   0.233
------------------------------------------------
tot        0.082   2.022  12.872  14.977
 

 total amount of memory used by VASP on root node   169147. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      22237. kBytes
   fftplans  :      13300. kBytes
   grid      :      39338. kBytes
   one-center:        279. kBytes
   wavefun   :      63993. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      296.506
                            User time (sec):      292.401
                          System time (sec):        4.105
                         Elapsed time (sec):      300.047
  
                   Maximum memory used (kb):      486368.
                   Average memory used (kb):           0.
  
                          Minor page faults:       101664
                          Major page faults:            9
                 Voluntary context switches:         7209
