 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.08.20  03:02:24
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   10 groups


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


 INCAR:
 POTCAR:    PAW_PBE 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 cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

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


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


 ion  position               nearest neighbor table
   1  0.464  0.470  0.232-  85 1.09
   2  0.534  0.530  0.767-  86 1.09
   3  0.534  0.767  0.530-  87 1.09
   4  0.464  0.232  0.470-  88 1.09
   5  0.534  0.767  0.004-  89 1.09
   6  0.464  0.232  0.994-  90 1.09
   7  0.464  0.994  0.232-  91 1.09
   8  0.534  0.004  0.767-  92 1.09
   9  0.762  0.768  0.232-  93 1.09
  10  0.237  0.233  0.767-  94 1.09
  11  0.761  0.768  0.530-  95 1.09
  12  0.237  0.233  0.470-  96 1.09
  13  0.237  0.767  0.233-  97 1.09
  14  0.762  0.232  0.768-  98 1.09
  15  0.760  0.995  0.231-  99 1.09
  16  0.236  0.005  0.766- 100 1.09
  17  0.236  0.470  0.005- 101 1.09
  18  0.761  0.530  0.995- 102 1.09
  19  0.237  0.470  0.233- 103 1.09
  20  0.761  0.530  0.768- 104 1.09
  21  0.761  0.995  0.530- 105 1.09
  22  0.236  0.005  0.470- 106 1.09
  23  0.236  0.766  0.005- 107 1.09
  24  0.760  0.231  0.995- 108 1.09
  25  0.562  0.500  0.500- 117 2.04 115 2.04 139 2.04 141 2.04 109 2.32  26 2.33
  26  0.440  0.500  0.500- 140 2.02 142 2.02 118 2.02 116 2.02  25 2.33
  27  0.561  0.062  0.062- 144 2.04 146 2.04 121 2.04 119 2.04  28 2.33 110 2.33
  28  0.438  0.939  0.939- 143 2.02 145 2.02 122 2.02 120 2.02  27 2.33
  29  0.562  0.500  0.063- 123 2.04 153 2.04 149 2.04 131 2.04  30 2.33 111 2.33
  30  0.439  0.500  0.940- 132 2.02 154 2.02 124 2.02 150 2.02  29 2.33
  31  0.999  0.937  0.499- 125 2.04 155 2.04 129 2.04 147 2.04  32 2.32 112 2.33
  32  0.998  0.060  0.499- 156 2.02 130 2.02 126 2.02 148 2.02  31 2.32
  33  0.562  0.063  0.500- 136 2.04 157 2.04 161 2.04 128 2.04  34 2.33 113 2.33
  34  0.439  0.940  0.500- 135 2.02 162 2.02 158 2.02 127 2.02  33 2.33
  35  0.999  0.499  0.937- 133 2.04 160 2.04 137 2.04 152 2.04  36 2.33 114 2.33
  36  0.998  0.499  0.060- 159 2.02 138 2.02 134 2.02 151 2.02  35 2.33
  37  0.404  0.475  0.333- 115 1.28 142 1.29  61 1.48
  38  0.595  0.525  0.667- 141 1.28 116 1.29  62 1.48
  39  0.595  0.667  0.525- 139 1.28 118 1.29  63 1.48
  40  0.404  0.333  0.475- 117 1.28 140 1.29  64 1.48
  41  0.594  0.928  0.070- 144 1.28 120 1.29  65 1.48
  42  0.403  0.071  0.928- 119 1.28 143 1.29  66 1.48
  43  0.403  0.928  0.071- 121 1.28 145 1.29  67 1.48
  44  0.594  0.070  0.928- 146 1.28 122 1.29  68 1.48
  45  0.595  0.667  0.071- 123 1.28 154 1.29  69 1.48
  46  0.404  0.333  0.929- 153 1.28 124 1.29  70 1.48
  47  0.857  0.929  0.524- 125 1.28 156 1.29  71 1.48
  48  0.141  0.071  0.475- 155 1.28 126 1.29  72 1.48
  49  0.404  0.929  0.333- 161 1.28 127 1.29  73 1.48
  50  0.595  0.071  0.667- 128 1.28 162 1.29  74 1.48
  51  0.857  0.929  0.333- 147 1.28 130 1.29  75 1.48
  52  0.141  0.071  0.666- 129 1.28 148 1.29  76 1.48
  53  0.403  0.475  0.071- 149 1.28 132 1.29  77 1.48
  54  0.595  0.525  0.929- 131 1.28 150 1.29  78 1.48
  55  0.141  0.475  0.071- 160 1.28 134 1.29  79 1.48
  56  0.857  0.524  0.929- 133 1.28 159 1.29  80 1.48
  57  0.595  0.929  0.525- 136 1.28 158 1.29  81 1.48
  58  0.403  0.071  0.475- 157 1.28 135 1.29  82 1.48
  59  0.141  0.666  0.071- 137 1.28 151 1.29  83 1.48
  60  0.857  0.333  0.929- 152 1.28 138 1.29  84 1.48
  61  0.354  0.469  0.241- 103 1.40  85 1.40  37 1.48
  62  0.644  0.531  0.759-  86 1.40 104 1.40  38 1.48
  63  0.644  0.759  0.531-  87 1.40  95 1.40  39 1.48
  64  0.354  0.241  0.469-  96 1.40  88 1.40  40 1.48
  65  0.644  0.886  0.113-  89 1.40  99 1.40  41 1.48
  66  0.354  0.114  0.885- 100 1.40  90 1.40  42 1.48
  67  0.354  0.885  0.114- 107 1.40  91 1.40  43 1.48
  68  0.644  0.113  0.886-  92 1.40 108 1.40  44 1.48
  69  0.644  0.759  0.113-  89 1.40  93 1.40  45 1.48
  70  0.355  0.241  0.886-  94 1.40  90 1.40  46 1.48
  71  0.771  0.886  0.531- 105 1.40  95 1.40  47 1.48
  72  0.227  0.114  0.469-  96 1.40 106 1.40  48 1.48
  73  0.355  0.886  0.241-  97 1.40  91 1.40  49 1.48
  74  0.644  0.113  0.759-  92 1.40  98 1.40  50 1.48
  75  0.771  0.886  0.240-  99 1.40  93 1.40  51 1.48
  76  0.227  0.114  0.758-  94 1.40 100 1.40  52 1.48
  77  0.354  0.469  0.114- 101 1.40  85 1.40  53 1.48
  78  0.644  0.531  0.886-  86 1.40 102 1.40  54 1.48
  79  0.227  0.469  0.114- 103 1.40 101 1.40  55 1.48
  80  0.771  0.531  0.886- 102 1.40 104 1.40  56 1.48
  81  0.644  0.886  0.531-  87 1.40 105 1.40  57 1.48
  82  0.354  0.114  0.469- 106 1.40  88 1.40  58 1.48
  83  0.227  0.758  0.114-  97 1.40 107 1.40  59 1.48
  84  0.772  0.240  0.886- 108 1.40  98 1.40  60 1.48
  85  0.397  0.469  0.199-   1 1.09  61 1.40  77 1.40
  86  0.601  0.531  0.801-   2 1.09  78 1.40  62 1.40
  87  0.601  0.801  0.531-   3 1.09  81 1.40  63 1.40
  88  0.397  0.199  0.469-   4 1.09  64 1.40  82 1.40
  89  0.601  0.801  0.070-   5 1.09  65 1.40  69 1.40
  90  0.397  0.199  0.928-   6 1.09  70 1.40  66 1.40
  91  0.397  0.928  0.199-   7 1.09  73 1.40  67 1.40
  92  0.602  0.070  0.801-   8 1.09  68 1.40  74 1.40
  93  0.730  0.801  0.198-   9 1.09  69 1.40  75 1.40
  94  0.269  0.199  0.801-  10 1.09  76 1.40  70 1.40
  95  0.729  0.801  0.531-  11 1.09  63 1.40  71 1.40
  96  0.269  0.199  0.469-  12 1.09  72 1.40  64 1.40
  97  0.269  0.801  0.199-  13 1.09  83 1.40  73 1.40
  98  0.730  0.198  0.801-  14 1.09  74 1.40  84 1.40
  99  0.729  0.929  0.198-  15 1.09  75 1.40  65 1.40
 100  0.269  0.071  0.800-  16 1.09  66 1.40  76 1.40
 101  0.269  0.469  0.071-  17 1.09  77 1.40  79 1.40
 102  0.729  0.531  0.929-  18 1.09  80 1.40  78 1.40
 103  0.269  0.469  0.199-  19 1.09  79 1.40  61 1.40
 104  0.729  0.531  0.801-  20 1.09  62 1.40  80 1.40
 105  0.729  0.929  0.531-  21 1.09  71 1.40  81 1.40
 106  0.269  0.071  0.469-  22 1.09  82 1.40  72 1.40
 107  0.269  0.800  0.071-  23 1.09  67 1.40  83 1.40
 108  0.729  0.198  0.929-  24 1.09  84 1.40  68 1.40
 109  0.685  0.500  0.500-  25 2.32
 110  0.685  0.185  0.185-  27 2.33
 111  0.685  0.500  0.185-  29 2.33
 112  0.001  0.816  0.500-  31 2.33
 113  0.685  0.185  0.500-  33 2.33
 114  0.001  0.500  0.816-  35 2.33
 115  0.484  0.479  0.371-  37 1.28  25 2.04
 116  0.514  0.521  0.628-  38 1.29  26 2.02
 117  0.484  0.371  0.479-  40 1.28  25 2.04
 118  0.514  0.628  0.521-  39 1.29  26 2.02
 119  0.483  0.113  0.005-  42 1.28  27 2.04
 120  0.513  0.886  0.993-  41 1.29  28 2.02
 121  0.483  0.005  0.113-  43 1.28  27 2.04
 122  0.513  0.993  0.886-  44 1.29  28 2.02
 123  0.634  0.629  0.114-  45 1.28  29 2.04
 124  0.365  0.371  0.886-  46 1.29  30 2.02
 125  0.891  0.886  0.521-  47 1.28  31 2.04
 126  0.106  0.114  0.479-  48 1.29  32 2.02
 127  0.365  0.886  0.372-  49 1.29  34 2.02
 128  0.634  0.114  0.629-  50 1.28  33 2.04
 129  0.107  0.995  0.629-  52 1.28  31 2.04
 130  0.891  0.006  0.371-  51 1.29  32 2.02
 131  0.634  0.521  0.005-  54 1.28  29 2.04
 132  0.365  0.479  0.994-  53 1.29  30 2.02
 133  0.891  0.521  0.886-  56 1.28  35 2.04
 134  0.106  0.479  0.114-  55 1.29  36 2.02
 135  0.365  0.994  0.479-  58 1.29  34 2.02
 136  0.634  0.005  0.521-  57 1.28  33 2.04
 137  0.107  0.629  0.995-  59 1.28  35 2.04
 138  0.891  0.371  0.006-  60 1.29  36 2.02
 139  0.634  0.629  0.521-  39 1.28  25 2.04
 140  0.365  0.372  0.479-  40 1.29  26 2.02
 141  0.634  0.521  0.629-  38 1.28  25 2.04
 142  0.365  0.479  0.372-  37 1.29  26 2.02
 143  0.364  0.993  0.886-  42 1.29  28 2.02
 144  0.633  0.005  0.113-  41 1.28  27 2.04
 145  0.364  0.886  0.993-  43 1.29  28 2.02
 146  0.633  0.113  0.005-  44 1.28  27 2.04
 147  0.891  0.886  0.370-  51 1.28  31 2.04
 148  0.106  0.114  0.628-  52 1.29  32 2.02
 149  0.483  0.479  0.114-  53 1.28  29 2.04
 150  0.514  0.521  0.886-  54 1.29  30 2.02
 151  0.106  0.628  0.114-  59 1.29  36 2.02
 152  0.891  0.370  0.886-  60 1.28  35 2.04
 153  0.484  0.371  0.005-  46 1.28  29 2.04
 154  0.514  0.628  0.994-  45 1.29  30 2.02
 155  0.107  0.995  0.478-  48 1.28  31 2.04
 156  0.891  0.006  0.520-  47 1.29  32 2.02
 157  0.483  0.114  0.479-  58 1.28  33 2.04
 158  0.514  0.886  0.521-  57 1.29  34 2.02
 159  0.891  0.520  0.006-  56 1.29  36 2.02
 160  0.107  0.478  0.995-  55 1.28  35 2.04
 161  0.484  0.005  0.371-  49 1.28  33 2.04
 162  0.514  0.994  0.628-  50 1.29  34 2.02
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    500
   number of dos      NEDOS =    301   number of ions     NIONS =    162
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  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 =              24  12  72   6  48
 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 =     810.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.50E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      29.90       201.78
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.901920  1.704381 11.067782  0.813459
  Thomas-Fermi vector in A             =   2.025060
 
 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           95
 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 :     4844.02
      direct lattice vectors                 reciprocal lattice vectors
   -18.984453406  0.000000000  0.000166000    -0.052675140 -0.000118720 -0.052693840
     9.499361645 13.412447285 -9.526209000    -0.000000461  0.037096706 -0.052743622
     9.499267468-13.457916148 -9.465575438    -0.000000460 -0.037334338 -0.052565423

  length of vectors
    18.984453407 18.996848995 18.998650159     0.074507216  0.064482984  0.064474619


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     4844.02
      direct lattice vectors                 reciprocal lattice vectors
   -18.984453406  0.000000000  0.000166000    -0.052675140 -0.000118720 -0.052693840
     9.499361645 13.412447285 -9.526209000    -0.000000461  0.037096706 -0.052743622
     9.499267468-13.457916148 -9.465575438    -0.000000460 -0.037334338 -0.052565423

  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) 
   0.46403420  0.47035224  0.23229262
   0.53423788  0.53007280  0.76743928
   0.53424579  0.76744055  0.53007656
   0.46409544  0.23233107  0.47039958
   0.53425156  0.76699993  0.00436815
   0.46412835  0.23198513  0.99383056
   0.46415039  0.99383416  0.23198750
   0.53429845  0.00436933  0.76702316
   0.76171220  0.76796823  0.23214020
   0.23722041  0.23284805  0.76729727
   0.76135599  0.76774326  0.52958467
   0.23672508  0.23257589  0.46987452
   0.23722698  0.76731792  0.23286154
   0.76174480  0.23217818  0.76800282
   0.76044624  0.99461757  0.23070033
   0.23596196  0.00528676  0.76580938
   0.23607306  0.47014317  0.00536862
   0.76057634  0.52975108  0.99466502
   0.23673161  0.46989704  0.23258722
   0.76138170  0.52962946  0.76778062
   0.76059921  0.99466631  0.52974245
   0.23610189  0.00536121  0.47014017
   0.23592288  0.76581892  0.00528209
   0.76043501  0.23071954  0.99462454
   0.56226354  0.50004574  0.50004600
   0.43960893  0.49998501  0.49998770
   0.56103575  0.06191866  0.06192049
   0.43844946  0.93949382  0.93949473
   0.56178737  0.49984703  0.06270153
   0.43918541  0.49977053  0.94027082
   0.99857472  0.93729395  0.49932809
   0.99840574  0.05959556  0.49927509
   0.56183556  0.06272148  0.49987297
   0.43922191  0.94028403  0.49979431
   0.99857126  0.49935334  0.93731453
   0.99839899  0.49929919  0.05960834
   0.40363449  0.47520661  0.33334682
   0.59511594  0.52485945  0.66672207
   0.59510865  0.66671244  0.52484466
   0.40364809  0.33335215  0.47521831
   0.59433438  0.92847657  0.06980524
   0.40300559  0.07057607  0.92807294
   0.40299386  0.92806948  0.07056761
   0.59434880  0.06981271  0.92849064
   0.59516568  0.66658917  0.07071319
   0.40370799  0.33323842  0.92885723
   0.85687383  0.92898327  0.52444814
   0.14066049  0.07107187  0.47480662
   0.40373547  0.92887125  0.33325342
   0.59521964  0.07073633  0.66662083
   0.85698283  0.92913043  0.33251455
   0.14080407  0.07119506  0.66592405
   0.40328793  0.47519145  0.07098500
   0.59466633  0.52484374  0.92892160
   0.14065249  0.47482665  0.07108659
   0.85687701  0.52447629  0.92900865
   0.59469623  0.92892866  0.52485664
   0.40333853  0.07101203  0.47521585
   0.14079118  0.66594368  0.07120378
   0.85698540  0.33254188  0.92915205
   0.35423251  0.46893817  0.24134780
   0.64401958  0.53116845  0.75873625
   0.64401394  0.75872441  0.53114992
   0.35425401  0.24135622  0.46894761
   0.64376234  0.88582486  0.11252925
   0.35404364  0.11357231  0.88493883
   0.35403636  0.88494608  0.11357127
   0.64377841  0.11253844  0.88583966
   0.64429295  0.75869039  0.11312189
   0.35456460  0.24134407  0.88554308
   0.77129969  0.88633052  0.53100504
   0.22655805  0.11404269  0.46880226
   0.35457885  0.88555880  0.24135465
   0.64433365  0.11314224  0.75871883
   0.77149165  0.88646241  0.24036488
   0.22678581  0.11416534  0.75780652
   0.35398591  0.46900616  0.11373086
   0.64375922  0.53121804  0.88601933
   0.22654663  0.46881374  0.11405328
   0.77130343  0.53103507  0.88635044
   0.64377768  0.88602368  0.53121864
   0.35402797  0.11374689  0.46902612
   0.22677338  0.75782469  0.11417174
   0.77150189  0.24038931  0.88648486
   0.39678661  0.46883139  0.19879722
   0.60134580  0.53145043  0.80106614
   0.60135094  0.80106001  0.53144521
   0.39683285  0.19882378  0.46885887
   0.60147049  0.80084715  0.07002348
   0.39699063  0.19868015  0.92805951
   0.39699872  0.92806417  0.19868022
   0.60150863  0.07003651  0.80087444
   0.72950610  0.80137574  0.19821493
   0.26928031  0.19913981  0.80052157
   0.72921807  0.80127216  0.53120859
   0.26891057  0.19901023  0.46861299
   0.26927676  0.80053417  0.19914467
   0.72954114  0.19824804  0.80141021
   0.72902543  0.92898517  0.19764610
   0.26876505  0.07104321  0.79990194
   0.26868324  0.46873999  0.07106378
   0.72898266  0.53130952  0.92902280
   0.26890205  0.46862288  0.19901221
   0.72923227  0.53124190  0.80130043
   0.72899385  0.92901607  0.53129467
   0.26870827  0.07106370  0.46874033
   0.26874056  0.79991106  0.07104108
   0.72903359  0.19766649  0.92900202
   0.68476176  0.50019166  0.50020555
   0.68537918  0.18474381  0.18476907
   0.68514585  0.50012361  0.18469365
   0.00084848  0.81562840  0.50027529
   0.68520571  0.18470233  0.50014506
   0.00082485  0.50028435  0.81563946
   0.48375753  0.47890082  0.37068755
   0.51409967  0.52090421  0.62836253
   0.48377129  0.37069494  0.47891043
   0.51409252  0.62835624  0.52089305
   0.48303777  0.11318465  0.00464732
   0.51325983  0.88577097  0.99289640
   0.48304308  0.00464459  0.11318434
   0.51326535  0.99289793  0.88577838
   0.63408513  0.62923363  0.11360473
   0.36487378  0.37149143  0.88632810
   0.89050520  0.88622236  0.52057991
   0.10616334  0.11360822  0.47861453
   0.36490023  0.88634517  0.37151056
   0.63414393  0.11362959  0.62926613
   0.10697861  0.99469972  0.62857038
   0.89125415  0.00602347  0.37090583
   0.63374400  0.52107456  0.00527385
   0.36462092  0.47906650  0.99400115
   0.89050710  0.52060480  0.88625121
   0.10615768  0.47863786  0.11362049
   0.36467026  0.99401835  0.47909860
   0.63378278  0.00529188  0.52108862
   0.10696730  0.62859532  0.99471579
   0.89124678  0.37092419  0.00603519
   0.63422028  0.62942748  0.52114925
   0.36491473  0.37165260  0.47916266
   0.63422424  0.52116049  0.62943680
   0.36490534  0.47914655  0.37165098
   0.36420040  0.99349508  0.88560370
   0.63327410  0.00481113  0.11268974
   0.36418467  0.88560610  0.99349075
   0.63328671  0.11269262  0.00481975
   0.89052328  0.88632425  0.36997833
   0.10630813  0.11371760  0.62765968
   0.48342636  0.47883878  0.11369219
   0.51365310  0.52083190  0.88629178
   0.10630266  0.62767945  0.11372917
   0.89052746  0.37000865  0.88635056
   0.48369062  0.37057122  0.00536168
   0.51407653  0.62819587  0.99376633
   0.10692977  0.99462540  0.47840919
   0.89115720  0.00587925  0.52036995
   0.48348039  0.11372234  0.47886127
   0.51368290  0.88629946  0.52085068
   0.89115208  0.52039810  0.00589260
   0.10692670  0.47842948  0.99465252
   0.48373697  0.00537998  0.37059443
   0.51411545  0.99378020  0.62821721
 
 position of ions in cartesian coordinates  (Angst):
  -2.13478000  3.18240000 -6.67938000
   2.18325000 -3.21856000-12.31375000
   2.18317000  3.15953000-12.32819000
  -2.13515000 -3.21447000 -6.66576000
  -2.81497000 10.22856000 -7.34786000
   2.83315000-10.26340000-11.61704000
   2.83286000 10.20768000-11.66329000
  -2.81570000-10.26393000 -7.30185000
  -4.96032000  7.17621000 -9.51304000
   4.99717000 -7.20316000 -9.48103000
  -2.13019000  3.17021000-12.32638000
   2.17869000 -3.20412000 -6.66316000
   4.99742000  7.15778000 -9.51376000
  -4.96030000 -7.22164000 -9.48124000
  -2.79694000 10.23551000-11.65852000
   2.84524000-10.23529000 -7.29915000
   0.03534000  6.23352000 -4.52946000
   0.04176000 -6.28086000-14.46147000
   2.17891000  3.17233000 -6.67787000
  -2.12992000 -3.22910000-12.31272000
   0.04130000  6.21168000-14.48959000
   0.03465000 -6.25520000 -4.50118000
   2.84610000 10.20042000 -7.34531000
  -2.79655000-10.29106000-11.61245000
  -1.17408000 -0.02274000 -9.49667000
   1.15332000 -0.02277000 -9.49556000
  -9.47457000 -0.00284000 -1.17587000
   9.52538000 -0.04273000-17.84260000
  -5.32138000  5.86034000 -5.35506000
   5.34169000 -5.95094000-13.66105000
  -5.31045000  5.85149000-13.65512000
 -13.64532000 -5.91988000 -5.29348000
  -5.32190000 -5.88600000 -5.32899000
   5.34139000  5.88532000-13.68811000
  -5.30999000 -5.91675000-13.62900000
 -13.64480000  5.89462000 -5.32049000
   0.01793000  1.88753000 -7.68217000
   0.02125000 -1.93304000-11.31073000
   0.02117000  1.87893000-11.31910000
   0.01782000 -1.92438000 -7.67373000
  -1.80008000 11.51371000 -9.50551000
   1.83560000-11.54333000 -9.45700000
   1.83579000 11.49799000 -9.50888000
  -1.80023000-11.55919000 -9.45365000
  -4.29500000  7.98894000 -7.01931000
   4.32484000 -8.03094000-11.96660000
  -2.46066000  5.40196000-13.81375000
   2.51509000 -5.43666000 -5.17134000
   4.32465000  7.97354000-12.00299000
  -4.29556000 -8.02258000 -6.98370000
  -4.28456000  7.98696000-11.99839000
   4.32901000 -8.00705000 -6.98155000
  -2.46788000  5.41817000 -5.19862000
   2.52034000 -5.46191000-13.79245000
   2.51561000  5.41191000 -5.19615000
  -2.46025000 -5.46801000-13.78973000
   2.52000000  5.39573000-13.81714000
  -2.46839000 -5.44297000 -5.17460000
   4.32958000  7.97368000 -7.01788000
  -4.28420000 -8.04425000-11.96268000
   0.02233000  3.04157000 -6.75164000
   0.02684000 -3.08674000-12.24179000
   0.02668000  3.02818000-12.25530000
   0.02207000 -3.07388000 -6.73801000
  -2.73776000 10.36667000 -9.50360000
   2.76381000-10.38615000 -9.45831000
   2.76408000 10.34086000 -9.50514000
  -2.73791000-10.41214000 -9.45694000
  -3.94990000  8.65351000 -8.29810000
   3.97341000 -8.68055000-10.68121000
  -1.17897000  4.74164000-13.46951000
   1.23553000 -4.77951000 -5.52384000
   3.97345000  8.62938000-10.72052000
  -3.95027000 -8.69326000 -8.25942000
  -3.94223000  8.65482000-10.71969000
   3.97770000 -8.66726000 -8.26060000
  -1.18461000  4.75994000 -5.54432000
   1.24135000 -4.79904000-13.44707000
   1.23599000  4.75302000 -5.54556000
  -1.17860000 -4.80595000-13.44844000
   1.24108000  4.73465000-13.46863000
  -1.18510000 -4.78649000 -5.52312000
   3.97823000  8.62777000 -8.29986000
  -3.94204000 -8.70603000-10.68096000
  -1.19075000  3.61278000 -6.34785000
   1.24176000 -3.65263000-12.64516000
   1.24158000  3.59203000-12.66140000
  -1.19114000 -3.64315000 -6.33199000
  -3.14588000  9.79895000 -8.29175000
   3.16657000 -9.82496000-10.67722000
   3.16653000  9.77379000-10.72149000
  -3.14629000 -9.83874000 -8.24782000
  -4.35382000  8.08085000 -9.51017000
   4.38393000 -8.10240000 -9.47440000
  -1.18614000  3.59806000-12.66116000
   1.23683000 -3.63734000 -6.33146000
   4.38422000  8.05705000 -9.51103000
  -4.35390000 -8.12632000 -9.47424000
  -3.13789000  9.80006000-10.72042000
   3.17099000 -9.81215000 -8.24826000
   0.02698000  5.33058000 -5.13793000
   0.03280000 -5.37655000-13.85498000
   1.23713000  3.60709000 -6.34792000
  -1.18585000 -3.65858000-12.64537000
   0.03242000  5.31026000-13.87889000
   0.02647000 -5.35513000 -5.11382000
   3.17159000  9.77270000 -8.29252000
  -3.13776000 -9.85124000-10.67643000
  -3.49674000 -0.02293000 -9.49955000
  -9.50143000 -0.00874000 -3.50874000
  -6.50181000  4.22229000 -6.51240000
  12.48409000  4.20691000-12.50524000
  -6.50269000 -4.25360000 -6.49356000
  12.48470000 -4.26677000-12.48631000
  -1.11336000  1.43455000 -8.07080000
   1.15734000 -1.46985000-10.90997000
  -1.11347000 -1.47321000 -8.06440000
   1.15732000  1.41766000-10.91632000
  -8.05088000  1.45554000 -1.12213000
   8.10209000 -1.48196000-17.83629000
  -8.05102000 -1.46093000 -1.11552000
   8.10208000  1.39646000-17.84287000
  -4.98128000  6.91068000 -7.06944000
   5.02147000 -6.94552000-11.92845000
  -3.54208000  4.88049000-13.36978000
   3.61024000 -4.91739000 -5.61260000
   5.02136000  6.88830000-11.96001000
  -4.98190000 -6.94456000 -7.03872000
  13.38904000  4.88211000-15.42548000
 -13.33942000 -4.91083000 -3.56807000
  -7.03131000  6.91791000 -5.01368000
   7.07098000 -6.95173000-13.97242000
  -3.54164000 -4.94451000-13.34812000
   3.61072000  4.89061000 -5.63507000
   7.07056000  6.88455000-14.00411000
  -7.03179000 -6.94179000 -4.98271000
  13.38961000 -4.95580000-15.40367000
 -13.33896000  4.89378000 -3.59048000
  -1.11063000  1.42858000-10.92893000
   1.15445000 -1.46376000 -8.07593000
  -1.11052000 -1.48087000-10.92256000
   1.15447000  1.42488000 -8.08228000
  10.93601000  1.40682000-17.84693000
 -10.90619000 -1.45204000 -1.11240000
  10.93628000 -1.49217000-17.84037000
 -10.90631000  1.44662000 -1.11905000
  -4.97206000  6.90864000-11.94522000
   5.02435000 -6.92176000 -7.02444000
  -3.54893000  4.89234000 -5.63760000
   3.61527000 -4.94201000-13.35073000
   5.02480000  6.88816000 -7.05590000
  -4.97165000 -6.96571000-11.91445000
  -5.61148000  4.89811000 -3.58081000
   5.64805000 -4.94838000-15.39081000
  11.96284000  6.90197000-14.00341000
 -11.91915000 -6.92424000 -4.98146000
  -3.54949000 -4.91918000 -5.61596000
   3.61499000  4.87788000-13.37314000
 -11.91861000  6.90051000 -5.01305000
  11.96330000 -6.96904000-13.97256000
  -5.61200000 -4.91527000 -3.55906000
   5.64768000  4.87453000-15.41331000
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   65217

 maximum and minimum number of plane-waves per node :      6528     6518

 maximum number of plane-waves:     65217
 maximum index in each direction: 
   IXMAX=   30   IYMAX=   35   IZMAX=   35
   IXMIN=  -35   IYMIN=  -35   IZMIN=    0

 NGX is ok and might be reduce to 132
 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   149412. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      21594. kBytes
   fftplans  :      14916. kBytes
   grid      :      50982. kBytes
   one-center:        264. kBytes
   wavefun   :      31656. kBytes
 
     INWAV:  cpu time    4.0561: real time    4.0575
 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    0.0090: real time    0.0095


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


    POTLOK:  cpu time    0.8495: real time    0.8503
    SETDIJ:  cpu time    0.0376: real time    0.0377
    TRIAL :  cpu time    8.5623: real time    8.5831
    CORREC:  cpu time    3.2767: real time    3.2803
    CHARGE:  cpu time    1.1118: real time    1.1160
    --------------------------------------------
      LOOP:  cpu time   13.8532: real time   13.8828

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1189689E+04  ( 0.1294698E-10)
 number of electron     810.0000035 magnetization      18.0000001
 augmentation part       94.0869303 magnetization       8.3350264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       721.06386136
  Ewald energy   TEWEN  =     32840.19024857
  -Hartree energ DENC   =    -83199.08894713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3220.06001509
  PAW double counting   =     80102.58029899   -80123.73432196
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11338.30628197
  atomic energy  EATOM  =     56587.54565128
  ---------------------------------------------------
  free energy    TOTEN  =     -1189.68947578 eV

  energy without entropy =    -1189.68947578  energy(sigma->0) =    -1189.68947578


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




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


    POTLOK:  cpu time    0.8362: real time    0.8369
    SETDIJ:  cpu time    0.0446: real time    0.0446
    TRIAL :  cpu time    8.5447: real time    8.5629
    CORREC:  cpu time    3.2461: real time    3.2518
    CHARGE:  cpu time    1.1493: real time    1.1526
    --------------------------------------------
      LOOP:  cpu time   13.8217: real time   13.8498

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9313226E-09  ( 0.8852665E-11)
 number of electron     810.0000035 magnetization      18.0000001
 augmentation part       94.0869306 magnetization       8.3350270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       721.06386136
  Ewald energy   TEWEN  =     32840.19024857
  -Hartree energ DENC   =    -83199.08878539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3220.06001210
  PAW double counting   =     80102.58353492   -80123.73756520
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11338.30643342
  atomic energy  EATOM  =     56587.54565128
  ---------------------------------------------------
  free energy    TOTEN  =     -1189.68947578 eV

  energy without entropy =    -1189.68947578  energy(sigma->0) =    -1189.68947578


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


  average scaling for gradient   0.9638


 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 -40.1704       2 -40.3760       3 -40.3760       4 -40.1706       5 -40.3675
       6 -40.1861       7 -40.1860       8 -40.3675       9 -40.1960      10 -40.3598
      11 -40.1814      12 -40.3658      13 -40.3599      14 -40.1960      15 -40.2784
      16 -40.2690      17 -40.2761      18 -40.2647      19 -40.3655      20 -40.1811
      21 -40.2648      22 -40.2764      23 -40.2688      24 -40.2783      25 -82.8513
      26 -82.3533      27 -82.8830      28 -82.4111      29 -82.8657      30 -82.3811
      31 -82.8808      32 -82.4090      33 -82.8657      34 -82.3812      35 -82.8807
      36 -82.4089      37 -60.0681      38 -60.0721      39 -60.0720      40 -60.0679
      41 -60.0992      42 -60.0760      43 -60.0760      44 -60.0993      45 -60.0816
      46 -60.0760      47 -60.0740      48 -60.0939      49 -60.0761      50 -60.0818
      51 -60.0802      52 -60.0922      53 -60.0658      54 -60.0882      55 -60.0937
      56 -60.0740      57 -60.0881      58 -60.0658      59 -60.0920      60 -60.0800
      61 -57.6161      62 -57.6210      63 -57.6206      64 -57.6157      65 -57.6359
      66 -57.6181      67 -57.6181      68 -57.6359      69 -57.6273      70 -57.6209
      71 -57.6142      72 -57.6265      73 -57.6213      74 -57.6277      75 -57.6239
      76 -57.6283      77 -57.6120      78 -57.6270      79 -57.6265      80 -57.6142
      81 -57.6269      82 -57.6120      83 -57.6279      84 -57.6235      85 -57.3857
      86 -57.4488      87 -57.4487      88 -57.3856      89 -57.4519      90 -57.3946
      91 -57.3947      92 -57.4521      93 -57.4011      94 -57.4441      95 -57.3909
      96 -57.4431      97 -57.4441      98 -57.4011      99 -57.4275     100 -57.4198
     101 -57.4185     102 -57.4157     103 -57.4432     104 -57.3909     105 -57.4157
     106 -57.4186     107 -57.4196     108 -57.4274     109 -96.4860     110 -96.5272
     111 -96.5059     112 -96.5256     113 -96.5063     114 -96.5252     115 -79.1635
     116 -79.2073     117 -79.1642     118 -79.2081     119 -79.1761     120 -79.2328
     121 -79.1762     122 -79.2328     123 -79.1805     124 -79.2112     125 -79.1781
     126 -79.2294     127 -79.2105     128 -79.1799     129 -79.1927     130 -79.2147
     131 -79.1870     132 -79.2015     133 -79.1782     134 -79.2290     135 -79.2016
     136 -79.1871     137 -79.1932     138 -79.2150     139 -79.1662     140 -79.2048
     141 -79.1654     142 -79.2041     143 -79.2096     144 -79.2004     145 -79.2096
     146 -79.2004     147 -79.1814     148 -79.2266     149 -79.1643     150 -79.2238
     151 -79.2273     152 -79.1821     153 -79.1741     154 -79.2170     155 -79.1971
     156 -79.2112     157 -79.1644     158 -79.2239     159 -79.2113     160 -79.1969
     161 -79.1734     162 -79.2163
 
 
 
 E-fermi :  -2.4219     XC(G=0):  -4.3758     alpha+bet : -3.2750


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -46.4160      1.00000
      2     -46.4145      1.00000
      3     -46.4142      1.00000
      4     -46.3935      1.00000
      5     -46.3933      1.00000
      6     -46.3738      1.00000
      7     -46.3725      1.00000
      8     -46.3715      1.00000
      9     -46.3715      1.00000
     10     -46.3625      1.00000
     11     -46.3610      1.00000
     12     -46.3610      1.00000
     13     -46.3551      1.00000
     14     -46.3550      1.00000
     15     -46.3440      1.00000
     16     -46.3440      1.00000
     17     -46.3394      1.00000
     18     -46.3286      1.00000
     19     -46.0840      1.00000
     20     -46.0819      1.00000
     21     -46.0818      1.00000
     22     -46.0712      1.00000
     23     -46.0698      1.00000
     24     -46.0697      1.00000
     25     -46.0574      1.00000
     26     -46.0573      1.00000
     27     -46.0452      1.00000
     28     -46.0451      1.00000
     29     -46.0321      1.00000
     30     -46.0200      1.00000
     31     -45.2774      1.00000
     32     -45.2756      1.00000
     33     -45.2755      1.00000
     34     -45.2453      1.00000
     35     -45.2452      1.00000
     36     -45.2157      1.00000
     37     -25.6944      1.00000
     38     -25.6923      1.00000
     39     -25.6894      1.00000
     40     -25.6822      1.00000
     41     -25.6812      1.00000
     42     -25.6697      1.00000
     43     -25.5281      1.00000
     44     -25.5256      1.00000
     45     -25.5241      1.00000
     46     -25.5160      1.00000
     47     -25.5152      1.00000
     48     -25.5019      1.00000
     49     -25.5016      1.00000
     50     -25.5009      1.00000
     51     -25.4934      1.00000
     52     -25.4906      1.00000
     53     -25.4881      1.00000
     54     -25.4828      1.00000
     55     -25.4803      1.00000
     56     -25.4779      1.00000
     57     -25.4772      1.00000
     58     -25.4706      1.00000
     59     -25.4696      1.00000
     60     -25.4599      1.00000
     61     -23.4050      1.00000
     62     -23.4042      1.00000
     63     -23.4024      1.00000
     64     -23.3951      1.00000
     65     -23.3943      1.00000
     66     -23.3845      1.00000
     67     -23.2715      1.00000
     68     -23.2701      1.00000
     69     -23.2695      1.00000
     70     -23.2616      1.00000
     71     -23.2608      1.00000
     72     -23.2503      1.00000
     73     -23.1970      1.00000
     74     -23.1964      1.00000
     75     -23.1927      1.00000
     76     -23.1879      1.00000
     77     -23.1870      1.00000
     78     -23.1822      1.00000
     79     -23.1816      1.00000
     80     -23.1786      1.00000
     81     -23.1784      1.00000
     82     -23.1724      1.00000
     83     -23.1717      1.00000
     84     -23.1637      1.00000
     85     -20.0196      1.00000
     86     -20.0146      1.00000
     87     -20.0111      1.00000
     88     -20.0090      1.00000
     89     -19.9995      1.00000
     90     -19.9993      1.00000
     91     -19.9981      1.00000
     92     -19.9974      1.00000
     93     -17.5817      1.00000
     94     -17.5795      1.00000
     95     -17.5726      1.00000
     96     -17.5703      1.00000
     97     -17.5687      1.00000
     98     -17.5530      1.00000
     99     -17.5526      1.00000
    100     -17.5489      1.00000
    101     -17.5260      1.00000
    102     -17.5259      1.00000
    103     -17.5246      1.00000
    104     -17.5243      1.00000
    105     -17.5235      1.00000
    106     -17.5224      1.00000
    107     -17.5203      1.00000
    108     -17.5197      1.00000
    109     -16.0311      1.00000
    110     -16.0295      1.00000
    111     -16.0289      1.00000
    112     -16.0107      1.00000
    113     -16.0102      1.00000
    114     -15.9895      1.00000
    115     -14.4705      1.00000
    116     -14.4687      1.00000
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    499       3.3167      0.00000
    500       3.3379      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -45.4303      1.00000
      2     -45.4288      1.00000
      3     -45.4285      1.00000
      4     -45.4083      1.00000
      5     -45.4081      1.00000
      6     -45.4081      1.00000
      7     -45.4054      1.00000
      8     -45.4054      1.00000
      9     -45.3903      1.00000
     10     -45.3902      1.00000
     11     -45.3874      1.00000
     12     -45.3865      1.00000
     13     -45.3856      1.00000
     14     -45.3855      1.00000
     15     -45.3752      1.00000
     16     -45.3694      1.00000
     17     -45.3694      1.00000
     18     -45.3545      1.00000
     19     -45.0425      1.00000
     20     -45.0402      1.00000
     21     -45.0402      1.00000
     22     -45.0186      1.00000
     23     -45.0186      1.00000
     24     -45.0179      1.00000
     25     -45.0168      1.00000
     26     -45.0168      1.00000
     27     -44.9967      1.00000
     28     -44.9946      1.00000
     29     -44.9945      1.00000
     30     -44.9724      1.00000
     31     -44.2879      1.00000
     32     -44.2861      1.00000
     33     -44.2860      1.00000
     34     -44.2622      1.00000
     35     -44.2621      1.00000
     36     -44.2392      1.00000
     37     -25.6621      1.00000
     38     -25.6599      1.00000
     39     -25.6569      1.00000
     40     -25.6500      1.00000
     41     -25.6490      1.00000
     42     -25.6376      1.00000
     43     -25.4963      1.00000
     44     -25.4934      1.00000
     45     -25.4920      1.00000
     46     -25.4841      1.00000
     47     -25.4833      1.00000
     48     -25.4697      1.00000
     49     -25.4690      1.00000
     50     -25.4680      1.00000
     51     -25.4601      1.00000
     52     -25.4578      1.00000
     53     -25.4553      1.00000
     54     -25.4502      1.00000
     55     -25.4473      1.00000
     56     -25.4452      1.00000
     57     -25.4443      1.00000
     58     -25.4379      1.00000
     59     -25.4370      1.00000
     60     -25.4276      1.00000
     61     -23.3559      1.00000
     62     -23.3551      1.00000
     63     -23.3534      1.00000
     64     -23.3463      1.00000
     65     -23.3455      1.00000
     66     -23.3359      1.00000
     67     -23.2227      1.00000
     68     -23.2211      1.00000
     69     -23.2206      1.00000
     70     -23.2129      1.00000
     71     -23.2121      1.00000
     72     -23.2017      1.00000
     73     -23.1484      1.00000
     74     -23.1477      1.00000
     75     -23.1438      1.00000
     76     -23.1395      1.00000
     77     -23.1386      1.00000
     78     -23.1335      1.00000
     79     -23.1331      1.00000
     80     -23.1302      1.00000
     81     -23.1300      1.00000
     82     -23.1240      1.00000
     83     -23.1234      1.00000
     84     -23.1158      1.00000
     85     -20.0233      1.00000
     86     -20.0183      1.00000
     87     -20.0147      1.00000
     88     -20.0126      1.00000
     89     -20.0033      1.00000
     90     -20.0030      1.00000
     91     -20.0019      1.00000
     92     -20.0012      1.00000
     93     -17.5836      1.00000
     94     -17.5814      1.00000
     95     -17.5744      1.00000
     96     -17.5721      1.00000
     97     -17.5705      1.00000
     98     -17.5547      1.00000
     99     -17.5542      1.00000
    100     -17.5505      1.00000
    101     -17.5291      1.00000
    102     -17.5290      1.00000
    103     -17.5276      1.00000
    104     -17.5273      1.00000
    105     -17.5265      1.00000
    106     -17.5254      1.00000
    107     -17.5233      1.00000
    108     -17.5227      1.00000
    109     -15.8903      1.00000
    110     -15.8890      1.00000
    111     -15.8884      1.00000
    112     -15.8625      1.00000
    113     -15.8621      1.00000
    114     -15.8340      1.00000
    115     -14.4714      1.00000
    116     -14.4695      1.00000
    117     -14.4597      1.00000
    118     -14.4563      1.00000
    119     -14.4560      1.00000
    120     -14.4248      1.00000
    121     -14.4241      1.00000
    122     -14.4216      1.00000
    123     -14.3546      1.00000
    124     -14.3541      1.00000
    125     -14.3537      1.00000
    126     -14.3505      1.00000
    127     -14.3496      1.00000
    128     -14.3475      1.00000
    129     -14.3466      1.00000
    130     -14.3452      1.00000
    131     -14.1431      1.00000
    132     -14.0671      1.00000
    133     -14.0643      1.00000
    134     -14.0609      1.00000
    135     -13.7764      1.00000
    136     -13.7758      1.00000
    137     -13.7713      1.00000
    138     -13.7700      1.00000
    139     -11.9440      1.00000
    140     -11.9403      1.00000
    141     -11.9059      1.00000
    142     -11.9029      1.00000
    143     -11.9024      1.00000
    144     -11.8243      1.00000
    145     -11.8219      1.00000
    146     -11.8169      1.00000
    147     -11.5776      1.00000
    148     -11.5769      1.00000
    149     -11.5761      1.00000
    150     -11.5616      1.00000
    151     -11.5596      1.00000
    152     -11.5588      1.00000
    153     -11.5571      1.00000
    154     -11.5545      1.00000
    155     -11.3942      1.00000
    156     -11.3909      1.00000
    157     -11.3878      1.00000
    158     -11.3206      1.00000
    159     -11.1836      1.00000
    160     -11.0974      1.00000
    161     -11.0945      1.00000
    162     -11.0908      1.00000
    163     -11.0848      1.00000
    164     -11.0730      1.00000
    165     -11.0708      1.00000
    166     -11.0690      1.00000
    167     -10.9099      1.00000
    168     -10.9063      1.00000
    169     -10.8966      1.00000
    170     -10.8458      1.00000
    171     -10.8400      1.00000
    172     -10.8367      1.00000
    173     -10.8213      1.00000
    174     -10.8116      1.00000
    175     -10.7141      1.00000
    176     -10.7127      1.00000
    177     -10.7082      1.00000
    178     -10.7072      1.00000
    179     -10.1155      1.00000
    180     -10.1110      1.00000
    181     -10.1063      1.00000
    182     -10.1036      1.00000
    183     -10.0977      1.00000
    184     -10.0845      1.00000
    185     -10.0788      1.00000
    186     -10.0783      1.00000
    187     -10.0642      1.00000
    188      -9.9948      1.00000
    189      -9.9852      1.00000
    190      -9.9848      1.00000
    191      -9.9429      1.00000
    192      -9.9352      1.00000
    193      -9.8682      1.00000
    194      -9.8665      1.00000
    195      -9.8639      1.00000
    196      -9.8636      1.00000
    197      -9.8580      1.00000
    198      -9.8477      1.00000
    199      -9.8445      1.00000
    200      -9.8414      1.00000
    201      -9.8154      1.00000
    202      -9.8095      1.00000
    203      -9.8060      1.00000
    204      -9.8028      1.00000
    205      -9.7997      1.00000
    206      -9.7983      1.00000
    207      -9.7970      1.00000
    208      -9.7937      1.00000
    209      -9.7648      1.00000
    210      -9.7647      1.00000
    211      -9.6900      1.00000
    212      -9.6890      1.00000
    213      -9.6882      1.00000
    214      -9.6215      1.00000
    215      -9.6197      1.00000
    216      -9.6177      1.00000
    217      -9.5680      1.00000
    218      -9.4717      1.00000
    219      -9.4691      1.00000
    220      -9.4684      1.00000
    221      -9.3183      1.00000
    222      -9.3143      1.00000
    223      -9.2690      1.00000
    224      -9.2675      1.00000
    225      -9.2652      1.00000
    226      -9.2538      1.00000
    227      -9.2518      1.00000
    228      -9.2487      1.00000
    229      -9.2394      1.00000
    230      -9.1663      1.00000
    231      -9.1653      1.00000
    232      -9.1577      1.00000
    233      -9.0526      1.00000
    234      -9.0514      1.00000
    235      -9.0461      1.00000
    236      -9.0455      1.00000
    237      -9.0439      1.00000
    238      -9.0400      1.00000
    239      -9.0364      1.00000
    240      -8.8130      1.00000
    241      -8.8115      1.00000
    242      -8.8049      1.00000
    243      -7.6325      1.00000
    244      -7.5974      1.00000
    245      -7.5941      1.00000
    246      -7.5887      1.00000
    247      -7.5320      1.00000
    248      -7.4567      1.00000
    249      -7.4561      1.00000
    250      -7.4533      1.00000
    251      -7.4517      1.00000
    252      -7.4497      1.00000
    253      -7.4494      1.00000
    254      -7.4472      1.00000
    255      -7.4465      1.00000
    256      -7.4241      1.00000
    257      -7.4137      1.00000
    258      -7.4136      1.00000
    259      -7.4105      1.00000
    260      -7.3406      1.00000
    261      -7.3395      1.00000
    262      -7.3389      1.00000
    263      -7.3365      1.00000
    264      -7.3316      1.00000
    265      -7.2970      1.00000
    266      -7.2945      1.00000
    267      -7.2923      1.00000
    268      -7.2729      1.00000
    269      -7.2722      1.00000
    270      -7.2706      1.00000
    271      -7.1480      1.00000
    272      -7.1464      1.00000
    273      -7.1438      1.00000
    274      -7.1345      1.00000
    275      -7.1333      1.00000
    276      -7.1228      1.00000
    277      -6.8529      1.00000
    278      -6.8494      1.00000
    279      -6.8465      1.00000
    280      -6.8004      1.00000
    281      -6.7995      1.00000
    282      -6.7969      1.00000
    283      -6.7780      1.00000
    284      -6.7734      1.00000
    285      -6.5822      1.00000
    286      -6.5787      1.00000
    287      -6.5740      1.00000
    288      -6.4555      1.00000
    289      -6.3611      1.00000
    290      -6.3402      1.00000
    291      -6.3321      1.00000
    292      -6.3244      1.00000
    293      -6.3157      1.00000
    294      -6.3011      1.00000
    295      -6.0219      1.00000
    296      -6.0186      1.00000
    297      -6.0115      1.00000
    298      -5.9869      1.00000
    299      -5.9823      1.00000
    300      -5.9801      1.00000
    301      -5.9778      1.00000
    302      -5.9714      1.00000
    303      -5.9707      1.00000
    304      -5.9635      1.00000
    305      -5.9517      1.00000
    306      -5.9476      1.00000
    307      -5.9473      1.00000
    308      -5.9413      1.00000
    309      -5.9404      1.00000
    310      -5.9390      1.00000
    311      -5.9354      1.00000
    312      -5.9331      1.00000
    313      -5.9150      1.00000
    314      -5.9088      1.00000
    315      -5.8852      1.00000
    316      -5.8820      1.00000
    317      -5.8770      1.00000
    318      -5.8672      1.00000
    319      -5.8647      1.00000
    320      -5.8593      1.00000
    321      -5.8517      1.00000
    322      -5.8446      1.00000
    323      -5.8408      1.00000
    324      -5.8307      1.00000
    325      -5.8305      1.00000
    326      -5.8205      1.00000
    327      -5.5514      1.00000
    328      -5.5509      1.00000
    329      -5.5485      1.00000
    330      -5.5482      1.00000
    331      -5.5475      1.00000
    332      -5.5465      1.00000
    333      -5.5406      1.00000
    334      -5.5394      1.00000
    335      -5.5176      1.00000
    336      -5.5148      1.00000
    337      -5.5106      1.00000
    338      -5.5078      1.00000
    339      -5.3800      1.00000
    340      -5.3762      1.00000
    341      -5.3645      1.00000
    342      -5.3575      1.00000
    343      -5.3565      1.00000
    344      -5.3302      1.00000
    345      -5.3293      1.00000
    346      -5.3277      1.00000
    347      -5.1828      1.00000
    348      -5.1794      1.00000
    349      -5.1792      1.00000
    350      -4.9871      1.00000
    351      -4.9859      1.00000
    352      -4.9853      1.00000
    353      -4.9480      1.00000
    354      -4.9459      1.00000
    355      -4.9449      1.00000
    356      -4.9439      1.00000
    357      -4.9432      1.00000
    358      -4.8863      1.00000
    359      -4.8835      1.00000
    360      -4.8816      1.00000
    361      -4.3719      1.00000
    362      -4.3695      1.00000
    363      -4.3689      1.00000
    364      -4.3606      1.00000
    365      -4.3589      1.00000
    366      -4.3582      1.00000
    367      -4.3532      1.00000
    368      -4.3526      1.00000
    369      -4.3414      1.00000
    370      -4.3409      1.00000
    371      -4.3330      1.00000
    372      -4.3208      1.00000
    373      -3.7387      1.00000
    374      -3.7331      1.00000
    375      -3.7307      1.00000
    376      -3.7022      1.00000
    377      -3.7015      1.00000
    378      -3.6717      1.00000
    379      -3.4522      1.00000
    380      -3.3382      1.00000
    381      -3.3376      1.00000
    382      -3.3348      1.00000
    383      -3.3346      1.00000
    384      -3.3337      1.00000
    385      -3.3335      1.00000
    386      -3.3286      1.00000
    387      -3.3211      1.00000
    388      -3.3185      1.00000
    389      -3.3037      1.00000
    390      -3.3035      1.00000
    391      -3.2970      1.00000
    392      -3.2965      1.00000
    393      -3.2732      1.00000
    394      -3.2692      1.00000
    395      -3.2650      1.00000
    396      -3.2647      1.00000
    397      -1.9696      0.00000
    398      -1.9653      0.00000
    399      -1.9614      0.00000
    400      -1.9501      0.00000
    401      -1.9480      0.00000
    402      -1.9352      0.00000
    403      -1.5310      0.00000
    404      -1.5306      0.00000
    405      -1.5277      0.00000
    406      -1.5275      0.00000
    407      -1.5265      0.00000
    408      -1.5264      0.00000
    409      -1.5067      0.00000
    410      -1.5066      0.00000
    411      -1.5060      0.00000
    412      -1.5057      0.00000
    413      -1.4866      0.00000
    414      -1.4864      0.00000
    415      -0.8927      0.00000
    416      -0.8909      0.00000
    417      -0.8849      0.00000
    418      -0.8827      0.00000
    419      -0.8818      0.00000
    420      -0.8621      0.00000
    421      -0.8601      0.00000
    422      -0.8571      0.00000
    423      -0.7283      0.00000
    424      -0.7260      0.00000
    425      -0.7237      0.00000
    426      -0.5989      0.00000
    427      -0.5981      0.00000
    428      -0.5972      0.00000
    429      -0.5081      0.00000
    430      -0.5058      0.00000
    431       0.0325      0.00000
    432       0.0814      0.00000
    433       0.0849      0.00000
    434       0.0885      0.00000
    435       0.1347      0.00000
    436       0.1393      0.00000
    437       0.1441      0.00000
    438       0.1449      0.00000
    439       0.1489      0.00000
    440       0.1537      0.00000
    441       0.1578      0.00000
    442       0.1627      0.00000
    443       0.1961      0.00000
    444       0.1967      0.00000
    445       0.2024      0.00000
    446       0.2338      0.00000
    447       0.4092      0.00000
    448       0.4145      0.00000
    449       0.4179      0.00000
    450       0.5288      0.00000
    451       0.6585      0.00000
    452       0.6658      0.00000
    453       0.6709      0.00000
    454       0.6910      0.00000
    455       0.6992      0.00000
    456       0.7149      0.00000
    457       1.3496      0.00000
    458       1.7066      0.00000
    459       1.9865      0.00000
    460       1.9866      0.00000
    461       2.0526      0.00000
    462       2.0693      0.00000
    463       2.1305      0.00000
    464       2.1514      0.00000
    465       2.2062      0.00000
    466       2.2657      0.00000
    467       2.3158      0.00000
    468       2.3688      0.00000
    469       2.4141      0.00000
    470       2.4368      0.00000
    471       2.4376      0.00000
    472       2.4382      0.00000
    473       2.4573      0.00000
    474       2.4591      0.00000
    475       2.4981      0.00000
    476       2.5031      0.00000
    477       2.5038      0.00000
    478       2.5082      0.00000
    479       2.5480      0.00000
    480       2.5639      0.00000
    481       2.5696      0.00000
    482       2.5712      0.00000
    483       2.5752      0.00000
    484       2.6879      0.00000
    485       2.7091      0.00000
    486       2.7128      0.00000
    487       2.7159      0.00000
    488       2.8267      0.00000
    489       2.8944      0.00000
    490       2.9710      0.00000
    491       2.9743      0.00000
    492       3.0258      0.00000
    493       3.1142      0.00000
    494       3.1504      0.00000
    495       3.1600      0.00000
    496       3.1763      0.00000
    497       3.2534      0.00000
    498       3.3169      0.00000
    499       3.3389      0.00000
    500       3.3977      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  -0.001  -0.001  -0.002
 -4.000  -6.800  -0.002  -0.002  -0.005
 -0.001  -0.002  -0.342   0.001   0.002
 -0.001  -0.002   0.001  -0.342   0.001
 -0.002  -0.005   0.002   0.001  -0.339
 pseudopotential strength for first ion, spin component:           2
 -2.323  -3.999  -0.001  -0.001  -0.002
 -3.999  -6.800  -0.002  -0.002  -0.005
 -0.001  -0.002  -0.342   0.001   0.002
 -0.001  -0.002   0.001  -0.342   0.001
 -0.002  -0.005   0.002   0.001  -0.339
 total augmentation occupancy for first ion, spin component:           1
  3.327  -0.563   0.184   0.142   0.405
 -0.563   0.109  -0.031  -0.024  -0.069
  0.184  -0.031   0.017   0.007   0.020
  0.142  -0.024   0.007   0.014   0.016
  0.405  -0.069   0.020   0.016   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        0.636   0.049   0.000   0.685
  3        0.636   0.049   0.000   0.685
  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   0.685
  9        0.632   0.049   0.000   0.681
 10        0.636   0.049   0.000   0.685
 11        0.632   0.049   0.000   0.681
 12        0.636   0.049   0.000   0.685
 13        0.636   0.049   0.000   0.685
 14        0.632   0.049   0.000   0.681
 15        0.634   0.049   0.000   0.683
 16        0.634   0.049   0.000   0.683
 17        0.634   0.049   0.000   0.683
 18        0.634   0.049   0.000   0.683
 19        0.636   0.049   0.000   0.685
 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   0.683
 25        0.331   6.309   5.817  12.457
 26        0.357   6.223   5.977  12.557
 27        0.331   6.309   5.818  12.458
 28        0.356   6.224   5.971  12.550
 29        0.331   6.309   5.818  12.458
 30        0.357   6.224   5.974  12.555
 31        0.332   6.309   5.818  12.459
 32        0.356   6.224   5.971  12.552
 33        0.331   6.309   5.818  12.458
 34        0.357   6.224   5.974  12.555
 35        0.332   6.309   5.818  12.459
 36        0.357   6.224   5.971  12.552
 37        0.864   1.702   0.000   2.567
 38        0.864   1.702   0.000   2.567
 39        0.864   1.703   0.000   2.567
 40        0.864   1.703   0.000   2.567
 41        0.864   1.703   0.000   2.567
 42        0.864   1.701   0.000   2.565
 43        0.864   1.701   0.000   2.565
 44        0.864   1.703   0.000   2.567
 45        0.864   1.703   0.000   2.567
 46        0.864   1.703   0.000   2.567
 47        0.864   1.702   0.000   2.567
 48        0.864   1.703   0.000   2.568
 49        0.864   1.702   0.000   2.566
 50        0.864   1.703   0.000   2.567
 51        0.864   1.702   0.000   2.566
 52        0.864   1.703   0.000   2.567
 53        0.864   1.702   0.000   2.566
 54        0.864   1.703   0.000   2.568
 55        0.864   1.703   0.000   2.568
 56        0.864   1.702   0.000   2.567
 57        0.864   1.703   0.000   2.568
 58        0.864   1.702   0.000   2.566
 59        0.864   1.703   0.000   2.567
 60        0.864   1.702   0.000   2.567
 61        0.865   1.787   0.000   2.652
 62        0.865   1.787   0.000   2.652
 63        0.865   1.787   0.000   2.652
 64        0.865   1.787   0.000   2.652
 65        0.865   1.788   0.000   2.653
 66        0.865   1.785   0.000   2.650
 67        0.865   1.785   0.000   2.650
 68        0.865   1.788   0.000   2.653
 69        0.865   1.787   0.000   2.653
 70        0.865   1.787   0.000   2.652
 71        0.865   1.787   0.000   2.652
 72        0.866   1.788   0.000   2.654
 73        0.865   1.786   0.000   2.652
 74        0.865   1.787   0.000   2.653
 75        0.865   1.786   0.000   2.652
 76        0.865   1.788   0.000   2.653
 77        0.865   1.786   0.000   2.651
 78        0.866   1.788   0.000   2.654
 79        0.865   1.788   0.000   2.654
 80        0.865   1.787   0.000   2.652
 81        0.866   1.788   0.000   2.654
 82        0.865   1.786   0.000   2.651
 83        0.865   1.788   0.000   2.653
 84        0.865   1.786   0.000   2.652
 85        0.875   1.759   0.000   2.634
 86        0.875   1.762   0.000   2.636
 87        0.875   1.762   0.000   2.637
 88        0.875   1.759   0.000   2.634
 89        0.875   1.762   0.000   2.636
 90        0.875   1.758   0.000   2.633
 91        0.875   1.758   0.000   2.633
 92        0.875   1.762   0.000   2.636
 93        0.875   1.759   0.000   2.634
 94        0.875   1.762   0.000   2.636
 95        0.875   1.759   0.000   2.634
 96        0.875   1.762   0.000   2.637
 97        0.875   1.762   0.000   2.636
 98        0.875   1.759   0.000   2.634
 99        0.875   1.760   0.000   2.635
100        0.875   1.760   0.000   2.634
101        0.875   1.760   0.000   2.635
102        0.875   1.760   0.000   2.635
103        0.875   1.762   0.000   2.637
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   1.760   0.000   2.634
108        0.875   1.760   0.000   2.635
109        1.604   3.484   0.000   5.088
110        1.603   3.489   0.000   5.092
111        1.604   3.487   0.000   5.090
112        1.603   3.489   0.000   5.092
113        1.604   3.487   0.000   5.091
114        1.603   3.489   0.000   5.092
115        1.577   3.541   0.000   5.118
116        1.572   3.547   0.000   5.119
117        1.577   3.541   0.000   5.118
118        1.572   3.547   0.000   5.119
119        1.577   3.541   0.000   5.118
120        1.573   3.547   0.000   5.119
121        1.577   3.541   0.000   5.118
122        1.573   3.547   0.000   5.119
123        1.577   3.542   0.000   5.119
124        1.573   3.547   0.000   5.119
125        1.577   3.542   0.000   5.118
126        1.573   3.547   0.000   5.120
127        1.572   3.547   0.000   5.119
128        1.577   3.542   0.000   5.119
129        1.577   3.542   0.000   5.119
130        1.573   3.546   0.000   5.119
131        1.577   3.543   0.000   5.119
132        1.573   3.546   0.000   5.119
133        1.577   3.542   0.000   5.118
134        1.573   3.547   0.000   5.120
135        1.573   3.546   0.000   5.119
136        1.577   3.543   0.000   5.119
137        1.577   3.543   0.000   5.119
138        1.573   3.546   0.000   5.119
139        1.577   3.541   0.000   5.118
140        1.572   3.547   0.000   5.119
141        1.577   3.541   0.000   5.118
142        1.572   3.547   0.000   5.119
143        1.573   3.546   0.000   5.118
144        1.577   3.543   0.000   5.119
145        1.573   3.546   0.000   5.118
146        1.577   3.543   0.000   5.119
147        1.577   3.542   0.000   5.118
148        1.573   3.547   0.000   5.119
149        1.577   3.541   0.000   5.118
150        1.573   3.547   0.000   5.120
151        1.573   3.547   0.000   5.120
152        1.577   3.542   0.000   5.119
153        1.577   3.541   0.000   5.118
154        1.573   3.547   0.000   5.120
155        1.577   3.543   0.000   5.120
156        1.573   3.546   0.000   5.119
157        1.577   3.541   0.000   5.118
158        1.573   3.547   0.000   5.120
159        1.573   3.546   0.000   5.119
160        1.577   3.543   0.000   5.120
161        1.577   3.541   0.000   5.118
162        1.573   3.547   0.000   5.119
------------------------------------------------
tot      167.064 393.406  70.744 631.215
 


 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        0.003   0.006   1.231   1.240
 26        0.006   0.008   1.284   1.298
 27        0.003   0.007   1.232   1.241
 28        0.006   0.008   1.296   1.309
 29        0.003   0.006   1.231   1.240
 30        0.006   0.008   1.290   1.304
 31        0.003   0.007   1.232   1.241
 32        0.006   0.008   1.296   1.309
 33        0.003   0.006   1.231   1.240
 34        0.006   0.008   1.290   1.304
 35        0.003   0.007   1.232   1.241
 36        0.006   0.008   1.295   1.309
 37       -0.001  -0.007   0.000  -0.008
 38       -0.001  -0.007   0.000  -0.008
 39       -0.001  -0.007   0.000  -0.008
 40       -0.001  -0.007   0.000  -0.008
 41       -0.001  -0.007   0.000  -0.008
 42       -0.001  -0.007   0.000  -0.008
 43       -0.001  -0.007   0.000  -0.008
 44       -0.001  -0.007   0.000  -0.008
 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        0.000   0.002   0.000   0.002
 62        0.000   0.002   0.000   0.002
 63        0.000   0.002   0.000   0.002
 64        0.000   0.002   0.000   0.002
 65        0.000   0.002   0.000   0.002
 66        0.000   0.002   0.000   0.002
 67        0.000   0.002   0.000   0.002
 68        0.000   0.002   0.000   0.002
 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  -0.006   0.000  -0.006
 86       -0.000  -0.006   0.000  -0.007
 87       -0.000  -0.006   0.000  -0.007
 88       -0.000  -0.006   0.000  -0.006
 89       -0.000  -0.006   0.000  -0.007
 90       -0.000  -0.006   0.000  -0.006
 91       -0.000  -0.006   0.000  -0.006
 92       -0.000  -0.006   0.000  -0.007
 93       -0.000  -0.006   0.000  -0.006
 94       -0.000  -0.006   0.000  -0.007
 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  -0.007
 98       -0.000  -0.006   0.000  -0.006
 99       -0.000  -0.006   0.000  -0.006
100       -0.000  -0.006   0.000  -0.006
101       -0.000  -0.006   0.000  -0.006
102       -0.000  -0.006   0.000  -0.006
103       -0.000  -0.006   0.000  -0.007
104       -0.000  -0.006   0.000  -0.006
105       -0.000  -0.006   0.000  -0.006
106       -0.000  -0.006   0.000  -0.006
107       -0.000  -0.006   0.000  -0.006
108       -0.000  -0.006   0.000  -0.006
109        0.003   0.123   0.000   0.125
110        0.002   0.111   0.000   0.113
111        0.002   0.117   0.000   0.119
112        0.002   0.110   0.000   0.113
113        0.002   0.117   0.000   0.119
114        0.002   0.110   0.000   0.113
115        0.000   0.026   0.000   0.026
116        0.001   0.025   0.000   0.026
117        0.000   0.026   0.000   0.026
118        0.001   0.025   0.000   0.026
119        0.000   0.027   0.000   0.027
120        0.001   0.025   0.000   0.026
121        0.000   0.027   0.000   0.027
122        0.001   0.025   0.000   0.026
123        0.000   0.026   0.000   0.026
124        0.001   0.025   0.000   0.026
125        0.000   0.027   0.000   0.027
126        0.001   0.025   0.000   0.026
127        0.001   0.025   0.000   0.026
128        0.000   0.026   0.000   0.026
129        0.000   0.025   0.000   0.026
130        0.001   0.026   0.000   0.027
131        0.000   0.025   0.000   0.025
132        0.001   0.026   0.000   0.027
133        0.000   0.027   0.000   0.027
134        0.001   0.025   0.000   0.026
135        0.001   0.026   0.000   0.027
136        0.000   0.025   0.000   0.025
137        0.000   0.025   0.000   0.026
138        0.001   0.026   0.000   0.027
139        0.000   0.026   0.000   0.026
140        0.001   0.025   0.000   0.026
141        0.000   0.026   0.000   0.026
142        0.001   0.025   0.000   0.026
143        0.001   0.026   0.000   0.027
144        0.000   0.025   0.000   0.025
145        0.001   0.026   0.000   0.027
146        0.000   0.025   0.000   0.025
147        0.000   0.026   0.000   0.027
148        0.001   0.025   0.000   0.026
149        0.000   0.027   0.000   0.027
150        0.001   0.025   0.000   0.026
151        0.001   0.025   0.000   0.026
152        0.000   0.026   0.000   0.027
153        0.000   0.026   0.000   0.026
154        0.001   0.025   0.000   0.026
155        0.000   0.025   0.000   0.026
156        0.001   0.026   0.000   0.027
157        0.000   0.027   0.000   0.027
158        0.001   0.025   0.000   0.026
159        0.001   0.026   0.000   0.027
160        0.000   0.025   0.000   0.026
161        0.000   0.026   0.000   0.026
162        0.001   0.025   0.000   0.026
------------------------------------------------
tot        0.062   1.756  15.140  16.957
 
    FORLOC:  cpu time    0.2238: real time    0.2252
    FORNL :  cpu time    7.4527: real time    7.4815
    STRESS:  cpu time    9.1140: real time    9.1300
    FORCOR:  cpu time    0.9778: real time    0.9787
    OFIELD:  cpu time    0.0023: real time    0.0023

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)  -10.78339

 E6    (eV) :    -7.2896
 E8    (eV) :    -3.4937
 % E8        : 32.40
    FORVDW:  cpu time    1.3482: real time    1.3503

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   721.06386   721.06386   721.06386
  Ewald   10789.45394 11027.41359 11023.02962    -0.01057     0.26160   -73.34015
  Hartree 27571.41335 27810.37731 27817.29807    -0.07935     0.44379   -71.70775
  E(xc)   -3599.72389 -3599.72173 -3599.76780     0.00024     0.00075    -0.00702
  Local  -49614.39084-50090.90074-50094.30189     0.09682    -0.66105   144.82923
  n-local -1274.33667 -1274.80824 -1274.81944     0.00124    -0.01961     0.15934
  augment  1114.38429  1114.29831  1114.30521    -0.00061    -0.00116     0.04461
  Kinetic 14297.26447 14297.77722 14298.66041    -0.00410    -0.18046    -0.00243
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.44814    -5.47399    -5.45985    -0.00001    -0.00295     0.00885
  -------------------------------------------------------------------------------------
  Total      -0.31962     0.02560     0.00819     0.00365    -0.15909    -0.01531
  in kB      -0.10571     0.00847     0.00271     0.00121    -0.05262    -0.00507
  external pressure =       -0.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     4844.02
      direct lattice vectors                 reciprocal lattice vectors
   -18.984453406  0.000000000  0.000166000    -0.052675140 -0.000118720 -0.052693840
     9.499361645 13.412447285 -9.526209000    -0.000000461  0.037096706 -0.052743622
     9.499267468-13.457916148 -9.465575438    -0.000000460 -0.037334338 -0.052565423

  length of vectors
    18.984453407 18.996848995 18.998650159     0.074507216  0.064482984  0.064474619


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.664E+02 0.435E+02 0.491E+01   -.716E+02 -.459E+02 -.677E+01   0.526E+01 0.239E+01 0.185E+01
   -.754E+02 -.476E+02 -.808E+01   0.806E+02 0.500E+02 0.992E+01   -.520E+01 -.240E+01 -.183E+01
   -.754E+02 0.475E+02 -.829E+01   0.806E+02 -.499E+02 0.101E+02   -.520E+01 0.239E+01 -.184E+01
   0.664E+02 -.435E+02 0.513E+01   -.717E+02 0.459E+02 -.700E+01   0.526E+01 -.238E+01 0.186E+01
   -.721E+01 -.479E+02 -.744E+02   0.906E+01 0.503E+02 0.796E+02   -.183E+01 -.237E+01 -.522E+01
   0.586E+01 0.435E+02 0.672E+02   -.772E+01 -.459E+02 -.724E+02   0.186E+01 0.244E+01 0.523E+01
   0.587E+01 -.431E+02 0.674E+02   -.774E+01 0.455E+02 -.727E+02   0.186E+01 -.241E+01 0.524E+01
   -.719E+01 0.476E+02 -.746E+02   0.903E+01 -.499E+02 0.798E+02   -.183E+01 0.234E+01 -.523E+01
   0.628E+02 0.507E+02 -.220E+00   -.662E+02 -.557E+02 0.207E+00   0.337E+01 0.504E+01 0.172E-01
   -.657E+02 -.589E+02 0.133E-01   0.691E+02 0.638E+02 -.483E-01   -.339E+01 -.497E+01 0.393E-01
   0.668E+02 0.439E+02 -.480E+01   -.721E+02 -.463E+02 0.668E+01   0.525E+01 0.238E+01 -.187E+01
   -.749E+02 -.470E+02 0.858E+01   0.801E+02 0.494E+02 -.104E+02   -.520E+01 -.239E+01 0.183E+01
   -.657E+02 0.589E+02 -.237E+00   0.691E+02 -.638E+02 0.225E+00   -.339E+01 0.497E+01 0.181E-01
   0.628E+02 -.507E+02 -.697E-02   -.662E+02 0.558E+02 -.307E-01   0.337E+01 -.504E+01 0.399E-01
   -.457E+01 -.441E+02 0.721E+02   0.648E+01 0.465E+02 -.773E+02   -.190E+01 -.242E+01 0.519E+01
   0.861E+01 0.464E+02 -.696E+02   -.104E+02 -.488E+02 0.749E+02   0.180E+01 0.234E+01 -.527E+01
   0.257E+01 -.555E+02 -.640E+02   -.252E+01 0.605E+02 0.674E+02   -.606E-01 -.501E+01 -.337E+01
   0.245E+01 0.542E+02 0.641E+02   -.240E+01 -.592E+02 -.675E+02   -.651E-01 0.502E+01 0.336E+01
   -.749E+02 0.471E+02 0.839E+01   0.801E+02 -.495E+02 -.102E+02   -.520E+01 0.240E+01 0.182E+01
   0.668E+02 -.440E+02 -.458E+01   -.721E+02 0.464E+02 0.645E+01   0.525E+01 -.239E+01 -.186E+01
   0.245E+01 -.539E+02 0.644E+02   -.240E+01 0.589E+02 -.678E+02   -.647E-01 -.501E+01 0.339E+01
   0.257E+01 0.552E+02 -.642E+02   -.252E+01 -.602E+02 0.676E+02   -.595E-01 0.499E+01 -.340E+01
   0.858E+01 -.468E+02 -.694E+02   -.104E+02 0.491E+02 0.746E+02   0.180E+01 -.236E+01 -.526E+01
   -.459E+01 0.444E+02 0.719E+02   0.649E+01 -.469E+02 -.771E+02   -.191E+01 0.245E+01 0.518E+01
   0.841E+03 -.842E-02 0.504E+01   -.842E+03 0.807E-02 -.503E+01   0.554E+00 0.806E-04 -.144E-01
   -.119E+04 0.108E-01 0.364E+01   0.119E+04 -.109E-01 -.364E+01   0.496E+01 0.138E-03 -.668E-02
   0.118E+02 0.195E+01 0.875E+03   -.118E+02 -.195E+01 -.875E+03   0.133E-01 0.368E-02 0.383E+00
   0.131E+02 -.268E+01 -.116E+04   -.131E+02 0.267E+01 0.116E+04   -.456E-01 0.973E-02 0.503E+01
   0.439E+03 0.603E+03 0.426E+03   -.439E+03 -.603E+03 -.426E+03   0.239E+00 0.338E+00 0.232E+00
   -.578E+03 -.838E+03 -.589E+03   0.575E+03 0.834E+03 0.586E+03   0.247E+01 0.355E+01 0.250E+01
   0.451E+03 0.616E+03 -.429E+03   -.452E+03 -.616E+03 0.429E+03   0.198E+00 0.275E+00 -.177E+00
   -.566E+03 -.822E+03 0.594E+03   0.564E+03 0.818E+03 -.591E+03   0.247E+01 0.355E+01 -.256E+01
   0.439E+03 -.601E+03 0.429E+03   -.439E+03 0.601E+03 -.429E+03   0.242E+00 -.337E+00 0.233E+00
   -.578E+03 0.835E+03 -.593E+03   0.575E+03 -.832E+03 0.590E+03   0.247E+01 -.353E+01 0.252E+01
   0.452E+03 -.618E+03 -.426E+03   -.452E+03 0.618E+03 0.426E+03   0.194E+00 -.275E+00 -.177E+00
   -.566E+03 0.825E+03 0.590E+03   0.564E+03 -.821E+03 -.587E+03   0.247E+01 -.356E+01 -.255E+01
   -.288E+02 -.124E+03 -.215E+03   0.288E+02 0.129E+03 0.219E+03   -.735E-02 -.435E+01 -.377E+01
   -.293E+02 0.123E+03 0.217E+03   0.293E+02 -.128E+03 -.221E+03   -.108E-01 0.434E+01 0.376E+01
   -.293E+02 -.122E+03 0.217E+03   0.293E+02 0.127E+03 -.221E+03   -.109E-01 -.433E+01 0.379E+01
   -.288E+02 0.123E+03 -.216E+03   0.288E+02 -.128E+03 0.220E+03   -.730E-02 0.433E+01 -.379E+01
   0.220E+03 0.122E+03 -.210E+02   -.224E+03 -.126E+03 0.211E+02   0.382E+01 0.433E+01 -.323E-01
   -.213E+03 -.125E+03 -.194E+02   0.217E+03 0.130E+03 0.195E+02   -.377E+01 -.439E+01 -.937E-02
   -.213E+03 0.125E+03 -.200E+02   0.217E+03 -.130E+03 0.201E+02   -.377E+01 0.439E+01 -.311E-01
   0.220E+03 -.122E+03 -.205E+02   -.224E+03 0.126E+03 0.205E+02   0.382E+01 -.433E+01 -.110E-01
   0.118E+02 -.172E+03 0.183E+03   -.106E+02 0.175E+03 -.188E+03   -.115E+01 -.269E+01 0.496E+01
   -.297E+02 0.133E+03 -.209E+03   0.285E+02 -.136E+03 0.214E+03   0.121E+01 0.264E+01 -.497E+01
   -.204E+03 0.140E+03 0.323E+02   0.209E+03 -.143E+03 -.312E+02   -.500E+01 0.269E+01 -.116E+01
   0.187E+03 -.167E+03 -.801E+01   -.192E+03 0.170E+03 0.680E+01   0.497E+01 -.269E+01 0.121E+01
   -.297E+02 -.134E+03 -.208E+03   0.285E+02 0.137E+03 0.213E+03   0.121E+01 -.267E+01 -.496E+01
   0.118E+02 0.173E+03 0.182E+03   -.107E+02 -.176E+03 -.187E+03   -.115E+01 0.271E+01 0.495E+01
   0.146E+02 -.169E+03 -.184E+03   -.134E+02 0.172E+03 0.189E+03   -.116E+01 -.273E+01 -.496E+01
   -.276E+02 0.137E+03 0.207E+03   0.264E+02 -.140E+03 -.212E+03   0.119E+01 0.267E+01 0.498E+01
   -.206E+03 0.136E+03 -.326E+02   0.211E+03 -.138E+03 0.314E+02   -.499E+01 0.267E+01 0.117E+01
   0.184E+03 -.172E+03 0.952E+01   -.189E+03 0.174E+03 -.834E+01   0.496E+01 -.270E+01 -.117E+01
   0.187E+03 0.167E+03 -.876E+01   -.192E+03 -.170E+03 0.756E+01   0.497E+01 0.269E+01 0.120E+01
   -.204E+03 -.140E+03 0.330E+02   0.209E+03 0.143E+03 -.318E+02   -.499E+01 -.269E+01 -.115E+01
   0.184E+03 0.172E+03 0.873E+01   -.189E+03 -.174E+03 -.754E+01   0.496E+01 0.270E+01 -.119E+01
   -.206E+03 -.136E+03 -.319E+02   0.211E+03 0.138E+03 0.307E+02   -.499E+01 -.266E+01 0.119E+01
   -.276E+02 -.137E+03 0.208E+03   0.264E+02 0.139E+03 -.213E+03   0.119E+01 -.265E+01 0.500E+01
   0.146E+02 0.168E+03 -.185E+03   -.134E+02 -.171E+03 0.190E+03   -.117E+01 0.271E+01 -.497E+01
   -.165E+02 0.347E+02 -.993E+02   0.164E+02 -.341E+02 0.100E+03   0.910E-01 -.604E+00 -.705E+00
   -.170E+02 -.367E+02 0.100E+03   0.169E+02 0.361E+02 -.101E+03   0.906E-01 0.602E+00 0.700E+00
   -.170E+02 0.370E+02 0.100E+03   0.169E+02 -.364E+02 -.101E+03   0.903E-01 -.599E+00 0.703E+00
   -.165E+02 -.351E+02 -.992E+02   0.164E+02 0.345E+02 0.999E+02   0.911E-01 0.601E+00 -.708E+00
   0.102E+03 -.395E+02 -.918E+01   -.103E+03 0.389E+02 0.914E+01   0.725E+00 0.617E+00 0.376E-01
   -.975E+02 0.320E+02 -.900E+01   0.982E+02 -.313E+02 0.896E+01   -.717E+00 -.634E+00 0.296E-01
   -.975E+02 -.320E+02 -.875E+01   0.982E+02 0.314E+02 0.872E+01   -.717E+00 0.634E+00 0.265E-01
   0.102E+03 0.394E+02 -.946E+01   -.103E+03 -.388E+02 0.942E+01   0.725E+00 -.617E+00 0.404E-01
   0.717E+02 -.827E+02 0.181E+02   -.716E+02 0.831E+02 -.189E+02   -.245E-01 -.441E+00 0.826E+00
   -.785E+02 0.588E+02 -.317E+02   0.784E+02 -.593E+02 0.324E+02   0.125E+00 0.557E+00 -.744E+00
   -.314E+02 0.669E+02 0.800E+02   0.322E+02 -.675E+02 -.799E+02   -.793E+00 0.539E+00 -.958E-01
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 -----------------------------------------------------------------------------------------------
   -.521E+02 -.449E-01 -.174E+02   -.293E-11 -.114E-12 -.327E-12   0.521E+02 0.449E-01 0.174E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -2.13478      3.18240     -6.67938        -0.012632     -0.000891     -0.012957
      2.18325     -3.21856    -12.31375         0.002817     -0.004630      0.009104
      2.18317      3.15953    -12.32819         0.001829      0.004214      0.009353
     -2.13515     -3.21447     -6.66576        -0.012096      0.001502     -0.013216
     -2.81497     10.22856     -7.34786         0.010433     -0.004649     -0.001788
      2.83315    -10.26340    -11.61704        -0.006723      0.005701     -0.009842
      2.83286     10.20768    -11.66329        -0.007598     -0.004587     -0.010712
     -2.81570    -10.26393     -7.30185         0.011475      0.003609     -0.001228
     -4.96032      7.17621     -9.51304         0.001132     -0.017140      0.004042
      4.99717     -7.20316     -9.48103        -0.004826      0.008498      0.004275
     -2.13019      3.17021    -12.32638        -0.010958      0.001196      0.011926
      2.17869     -3.20412     -6.66316         0.000601     -0.004842     -0.008229
      4.99742      7.15778     -9.51376        -0.004524     -0.008872      0.006147
     -4.96030     -7.22164     -9.48124         0.000901      0.017123      0.002221
     -2.79694     10.23551    -11.65852         0.002000     -0.016173     -0.009458
      2.84524    -10.23529     -7.29915        -0.013712     -0.004538     -0.004403
      0.03534      6.23352     -4.52946        -0.009803      0.009507     -0.004504
      0.04176     -6.28086    -14.46147        -0.012715     -0.010268      0.005188
      2.17891      3.17233     -6.67787         0.000810      0.005343     -0.007795
     -2.12992     -3.22910    -12.31272        -0.011412     -0.001769      0.011601
      0.04130      6.21168    -14.48959        -0.012839      0.011677      0.004325
      0.03465     -6.25520     -4.50118        -0.009479     -0.010673     -0.003644
      2.84610     10.20042     -7.34531        -0.012832      0.003082     -0.005988
     -2.79655    -10.29106    -11.61245         0.000879      0.017245     -0.008259
     -1.17408     -0.02274     -9.49667        -0.002042     -0.000266     -0.002607
      1.15332     -0.02277     -9.49556         0.003419      0.000116      0.001890
     -9.47457     -0.00284     -1.17587         0.000686      0.000626     -0.002027
      9.52538     -0.04273    -17.84260         0.005046     -0.000941     -0.005522
     -5.32138      5.86034     -5.35506        -0.003211     -0.002402     -0.003331
      5.34169     -5.95094    -13.66105         0.006099     -0.000253      0.003386
     -5.31045      5.85149    -13.65512        -0.002318     -0.001873      0.002105
    -13.64532     -5.91988     -5.29348         0.003270      0.002504     -0.002890
     -5.32190     -5.88600     -5.32899        -0.002538      0.002650     -0.003236
      5.34139      5.88532    -13.68811         0.004656      0.001039      0.003424
     -5.30999     -5.91675    -13.62900        -0.003510      0.001469      0.001533
    -13.64480      5.89462     -5.32049         0.003289     -0.003605     -0.001897
      0.01793      1.88753     -7.68217        -0.001093     -0.000216      0.003138
      0.02125     -1.93304    -11.31073         0.000344      0.000276     -0.003721
      0.02117      1.87893    -11.31910         0.000585     -0.000672     -0.003998
      0.01782     -1.92438     -7.67373        -0.000634      0.001141      0.002576
     -1.80008     11.51371     -9.50551        -0.000226     -0.004446      0.000052
      1.83560    -11.54333     -9.45700         0.005797     -0.007091     -0.000344
      1.83579     11.49799     -9.50888         0.006242      0.006522     -0.002969
     -1.80023    -11.55919     -9.45365        -0.000496      0.004662      0.002253
     -4.29500      7.98894     -7.01931         0.006905      0.004612     -0.002081
      4.32484     -8.03094    -11.96660         0.003598     -0.008267      0.004569
     -2.46066      5.40196    -13.81375        -0.001129     -0.001297      0.005290
      2.51509     -5.43666     -5.17134        -0.003222      0.005720      0.001339
      4.32465      7.97354    -12.00299         0.003823      0.007171      0.001325
     -4.29556     -8.02258     -6.98370         0.008151     -0.004176      0.002015
     -4.28456      7.98696    -11.99839         0.005177      0.000249     -0.000536
      4.32901     -8.00705     -6.98155        -0.001673     -0.010744      0.000227
     -2.46788      5.41817     -5.19862        -0.003345     -0.008289     -0.002119
      2.52034     -5.46191    -13.79245        -0.004869      0.007130      0.003835
      2.51561      5.41191     -5.19615        -0.005115     -0.008444     -0.000409
     -2.46025     -5.46801    -13.78973         0.000740      0.004270      0.006754
      2.52000      5.39573    -13.81714        -0.002374     -0.004617      0.002426
     -2.46839     -5.44297     -5.17460        -0.006005      0.004723     -0.000617
      4.32958      7.97368     -7.01788        -0.001595      0.011171     -0.001827
     -4.28420     -8.04425    -11.96268         0.005209     -0.001423      0.001540
      0.02233      3.04157     -6.75164        -0.008583      0.000327     -0.005114
      0.02684     -3.08674    -12.24179        -0.004443     -0.000605      0.003120
      0.02668      3.02818    -12.25530        -0.005050      0.000563      0.003155
      0.02207     -3.07388     -6.73801        -0.008612     -0.001252     -0.004213
     -2.73776     10.36667     -9.50360         0.007236      0.000706     -0.003573
      2.76381    -10.38615     -9.45831        -0.002672     -0.002952     -0.004990
      2.76408     10.34086     -9.50514        -0.002825      0.002970     -0.005558
     -2.73791    -10.41214     -9.45694         0.007611     -0.001288     -0.003412
     -3.94990      8.65351     -8.29810         0.004252     -0.004125     -0.001019
      3.97341     -8.68055    -10.68121        -0.000694      0.000700     -0.001246
     -1.17897      4.74164    -13.46951        -0.005705      0.004442      0.002504
      1.23553     -4.77951     -5.52384         0.003748     -0.007445      0.004955
      3.97345      8.62938    -10.72052        -0.001291     -0.000659     -0.000858
     -3.95027     -8.69326     -8.25942         0.004495      0.003801     -0.000429
     -3.94223      8.65482    -10.71969         0.000942     -0.007436     -0.001011
      3.97770     -8.66726     -8.26060        -0.003220     -0.001601      0.007344
     -1.18461      4.75994     -5.54432        -0.007387      0.002699     -0.001649
      1.24135     -4.79904    -13.44707         0.007680     -0.008593     -0.002657
      1.23599      4.75302     -5.54556         0.003258      0.008411      0.005507
     -1.17860     -4.80595    -13.44844        -0.006540     -0.004253      0.003183
      1.24108      4.73465    -13.46863         0.005065      0.007393     -0.001268
     -1.18510     -4.78649     -5.52312        -0.006262     -0.001747     -0.001683
      3.97823      8.62777     -8.29986        -0.002642      0.000987      0.006344
     -3.94204     -8.70603    -10.68096        -0.000479      0.008535     -0.000130
     -1.19075      3.61278     -6.34785        -0.013365     -0.010115     -0.014490
      1.24176     -3.65263    -12.64516         0.005267      0.009246      0.011997
      1.24158      3.59203    -12.66140         0.005911     -0.008598      0.011070
     -1.19114     -3.64315     -6.33199        -0.012981      0.008751     -0.013332
     -3.14588      9.79895     -8.29175         0.011957      0.005979      0.005915
      3.16657     -9.82496    -10.67722        -0.011084     -0.008781     -0.009487
      3.16653      9.77379    -10.72149        -0.010883      0.008719     -0.011628
     -3.14629     -9.83874     -8.24782         0.011761     -0.005688      0.008326
     -4.35382      8.08085     -9.51017        -0.000778     -0.011041      0.002996
      4.38393     -8.10240     -9.47440         0.003307      0.007411     -0.003426
     -1.18614      3.59806    -12.66116        -0.010693     -0.008290      0.012479
      1.23683     -3.63734     -6.33146         0.002474      0.010213     -0.010318
      4.38422      8.05705     -9.51103         0.002789     -0.006721     -0.005121
     -4.35390     -8.12632     -9.47424        -0.000247      0.010905      0.004467
     -3.13789      9.80006    -10.72042         0.009259      0.001207     -0.001004
      3.17099     -9.81215     -8.24826        -0.010967     -0.009277     -0.001762
      0.02698      5.33058     -5.13793        -0.003344      0.000471     -0.003016
      0.03280     -5.37655    -13.85498        -0.003530     -0.005033      0.003590
      1.23713      3.60709     -6.34792         0.002931     -0.010961     -0.010883
     -1.18585     -3.65858    -12.64537        -0.011443      0.009286      0.013434
      0.03242      5.31026    -13.87889        -0.003595      0.005528      0.002697
      0.02647     -5.35513     -5.11382        -0.005751     -0.001865     -0.002297
      3.17159      9.77270     -8.29252        -0.011349      0.009926     -0.002434
     -3.13776     -9.85124    -10.67643         0.009509     -0.001237     -0.000562
     -3.49674     -0.02293     -9.49955        -0.018031      0.000145     -0.002891
     -9.50143     -0.00874     -3.50874        -0.000343      0.000494     -0.023270
     -6.50181      4.22229     -6.51240        -0.013325     -0.017224     -0.014175
     12.48409      4.20691    -12.50524        -0.012359     -0.016738      0.014416
     -6.50269     -4.25360     -6.49356        -0.013805      0.018544     -0.015509
     12.48470     -4.26677    -12.48631        -0.011691      0.015393      0.012895
     -1.11336      1.43455     -8.07080         0.004630     -0.004805     -0.006820
      1.15734     -1.46985    -10.90997         0.004534      0.006609      0.000097
     -1.11347     -1.47321     -8.06440         0.005032      0.004743     -0.006342
      1.15732      1.41766    -10.91632         0.003942     -0.006385     -0.000293
     -8.05088      1.45554     -1.12213         0.000437     -0.006644      0.009976
      8.10209     -1.48196    -17.83629         0.003753     -0.000786     -0.001798
     -8.05102     -1.46093     -1.11552        -0.000123      0.008096      0.009982
      8.10208      1.39646    -17.84287         0.004587     -0.000615     -0.002088
     -4.98128      6.91068     -7.06944        -0.000025     -0.007485      0.009902
      5.02147     -6.94552    -11.92845         0.019180      0.005531     -0.001694
     -3.54208      4.88049    -13.36978        -0.005749      0.004586      0.002033
      3.61024     -4.91739     -5.61260         0.007881      0.007128      0.001984
      5.02136      6.88830    -11.96001         0.017863     -0.004779     -0.000751
     -4.98190     -6.94456     -7.03872         0.001013      0.006638      0.009524
     13.38904      4.88211    -15.42548         0.005575      0.002170      0.002420
    -13.33942     -4.91083     -3.56807         0.003923     -0.000649     -0.000275
     -7.03131      6.91791     -5.01368         0.007021     -0.005252     -0.004652
      7.07098     -6.95173    -13.97242        -0.000029      0.004588      0.010541
     -3.54164     -4.94451    -13.34812        -0.007164     -0.004221      0.002078
      3.61072      4.89061     -5.63507         0.009061     -0.007359      0.002113
      7.07056      6.88455    -14.00411        -0.000168     -0.003313      0.009823
     -7.03179     -6.94179     -4.98271         0.007454      0.004610     -0.004376
     13.38961     -4.95580    -15.40367         0.005592     -0.001535      0.002405
    -13.33896      4.89378     -3.59048         0.004098      0.000240     -0.000744
     -1.11063      1.42858    -10.92893         0.005865     -0.004865      0.003099
      1.15445     -1.46376     -8.07593         0.002756      0.006238      0.002099
     -1.11052     -1.48087    -10.92256         0.005158      0.005275      0.003627
      1.15447      1.42488     -8.08228         0.003523     -0.006376      0.001428
     10.93601      1.40682    -17.84693         0.008438     -0.006143     -0.005003
    -10.90619     -1.45204     -1.11240         0.006787      0.004209      0.010360
     10.93628     -1.49217    -17.84037         0.008941      0.004995     -0.004660
    -10.90631      1.44662     -1.11905         0.006342     -0.003090      0.010563
     -4.97206      6.90864    -11.94522        -0.002285     -0.011482     -0.008105
      5.02435     -6.92176     -7.02444         0.014319      0.008372      0.003785
     -3.54893      4.89234     -5.63760        -0.007649      0.000495      0.000653
      3.61527     -4.94201    -13.35073         0.008549      0.002433      0.000637
      5.02480      6.88816     -7.05590         0.015261     -0.008263      0.004228
     -4.97165     -6.96571    -11.91445        -0.003158      0.012215     -0.008178
     -5.61148      4.89811     -3.58081         0.006544      0.002429     -0.002023
      5.64805     -4.94838    -15.39081         0.006383      0.001768      0.006575
     11.96284      6.90197    -14.00341         0.008036     -0.000239      0.005017
    -11.91915     -6.92424     -4.98146        -0.000373      0.008629     -0.005222
     -3.54949     -4.91918     -5.61596        -0.005543     -0.001129      0.000779
      3.61499      4.87788    -13.37314         0.007720     -0.002544      0.001095
    -11.91861      6.90051     -5.01305         0.000066     -0.009278     -0.005836
     11.96330     -6.96904    -13.97256         0.007524      0.002424      0.006383
     -5.61200     -4.91527     -3.55906         0.006880     -0.003291     -0.001583
      5.64768      4.87453    -15.41331         0.005748     -0.000813      0.005548
 -----------------------------------------------------------------------------------
    total drift:                               -0.002574     -0.000022     -0.001567


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1200.47287029 eV

  energy  without entropy=    -1200.47287029  energy(sigma->0) =    -1200.47287029
 


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


    POTLOK:  cpu time    0.8676: real time    0.8683


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


 stress matrix after NEB project (eV)
     -0.31962      0.00365     -0.01531
      0.00365      0.02560     -0.15909
     -0.01531     -0.15909      0.00819
  FORCES: max atom, RMS     0.027839    0.011731
  FORCE total and by dimension    0.149310    0.023270
  Stress total and by dimension    0.392420    0.319618
 writing wavefunctions
     LOOP+:  cpu time  102.5441: real time  102.8329
    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        0.636   0.049   0.000   0.685
  3        0.636   0.049   0.000   0.685
  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   0.685
  9        0.632   0.049   0.000   0.681
 10        0.636   0.049   0.000   0.685
 11        0.632   0.049   0.000   0.681
 12        0.636   0.049   0.000   0.685
 13        0.636   0.049   0.000   0.685
 14        0.632   0.049   0.000   0.681
 15        0.634   0.049   0.000   0.683
 16        0.634   0.049   0.000   0.683
 17        0.634   0.049   0.000   0.683
 18        0.634   0.049   0.000   0.683
 19        0.636   0.049   0.000   0.685
 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   0.683
 25        0.331   6.309   5.817  12.457
 26        0.357   6.223   5.977  12.557
 27        0.331   6.309   5.818  12.458
 28        0.356   6.224   5.971  12.550
 29        0.331   6.309   5.818  12.458
 30        0.357   6.224   5.974  12.555
 31        0.332   6.309   5.818  12.459
 32        0.356   6.224   5.971  12.552
 33        0.331   6.309   5.818  12.458
 34        0.357   6.224   5.974  12.555
 35        0.332   6.309   5.818  12.459
 36        0.357   6.224   5.971  12.552
 37        0.864   1.702   0.000   2.567
 38        0.864   1.702   0.000   2.567
 39        0.864   1.703   0.000   2.567
 40        0.864   1.703   0.000   2.567
 41        0.864   1.703   0.000   2.567
 42        0.864   1.701   0.000   2.565
 43        0.864   1.701   0.000   2.565
 44        0.864   1.703   0.000   2.567
 45        0.864   1.703   0.000   2.567
 46        0.864   1.703   0.000   2.567
 47        0.864   1.702   0.000   2.567
 48        0.864   1.703   0.000   2.568
 49        0.864   1.702   0.000   2.566
 50        0.864   1.703   0.000   2.567
 51        0.864   1.702   0.000   2.566
 52        0.864   1.703   0.000   2.567
 53        0.864   1.702   0.000   2.566
 54        0.864   1.703   0.000   2.568
 55        0.864   1.703   0.000   2.568
 56        0.864   1.702   0.000   2.567
 57        0.864   1.703   0.000   2.568
 58        0.864   1.702   0.000   2.566
 59        0.864   1.703   0.000   2.567
 60        0.864   1.702   0.000   2.567
 61        0.865   1.787   0.000   2.652
 62        0.865   1.787   0.000   2.652
 63        0.865   1.787   0.000   2.652
 64        0.865   1.787   0.000   2.652
 65        0.865   1.788   0.000   2.653
 66        0.865   1.785   0.000   2.650
 67        0.865   1.785   0.000   2.650
 68        0.865   1.788   0.000   2.653
 69        0.865   1.787   0.000   2.653
 70        0.865   1.787   0.000   2.652
 71        0.865   1.787   0.000   2.652
 72        0.866   1.788   0.000   2.654
 73        0.865   1.786   0.000   2.652
 74        0.865   1.787   0.000   2.653
 75        0.865   1.786   0.000   2.652
 76        0.865   1.788   0.000   2.653
 77        0.865   1.786   0.000   2.651
 78        0.866   1.788   0.000   2.654
 79        0.865   1.788   0.000   2.654
 80        0.865   1.787   0.000   2.652
 81        0.866   1.788   0.000   2.654
 82        0.865   1.786   0.000   2.651
 83        0.865   1.788   0.000   2.653
 84        0.865   1.786   0.000   2.652
 85        0.875   1.759   0.000   2.634
 86        0.875   1.762   0.000   2.636
 87        0.875   1.762   0.000   2.637
 88        0.875   1.759   0.000   2.634
 89        0.875   1.762   0.000   2.636
 90        0.875   1.758   0.000   2.633
 91        0.875   1.758   0.000   2.633
 92        0.875   1.762   0.000   2.636
 93        0.875   1.759   0.000   2.634
 94        0.875   1.762   0.000   2.636
 95        0.875   1.759   0.000   2.634
 96        0.875   1.762   0.000   2.637
 97        0.875   1.762   0.000   2.636
 98        0.875   1.759   0.000   2.634
 99        0.875   1.760   0.000   2.635
100        0.875   1.760   0.000   2.634
101        0.875   1.760   0.000   2.635
102        0.875   1.760   0.000   2.635
103        0.875   1.762   0.000   2.637
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   1.760   0.000   2.634
108        0.875   1.760   0.000   2.635
109        1.604   3.484   0.000   5.088
110        1.603   3.489   0.000   5.092
111        1.604   3.487   0.000   5.090
112        1.603   3.489   0.000   5.092
113        1.604   3.487   0.000   5.091
114        1.603   3.489   0.000   5.092
115        1.577   3.541   0.000   5.118
116        1.572   3.547   0.000   5.119
117        1.577   3.541   0.000   5.118
118        1.572   3.547   0.000   5.119
119        1.577   3.541   0.000   5.118
120        1.573   3.547   0.000   5.119
121        1.577   3.541   0.000   5.118
122        1.573   3.547   0.000   5.119
123        1.577   3.542   0.000   5.119
124        1.573   3.547   0.000   5.119
125        1.577   3.542   0.000   5.118
126        1.573   3.547   0.000   5.120
127        1.572   3.547   0.000   5.119
128        1.577   3.542   0.000   5.119
129        1.577   3.542   0.000   5.119
130        1.573   3.546   0.000   5.119
131        1.577   3.543   0.000   5.119
132        1.573   3.546   0.000   5.119
133        1.577   3.542   0.000   5.118
134        1.573   3.547   0.000   5.120
135        1.573   3.546   0.000   5.119
136        1.577   3.543   0.000   5.119
137        1.577   3.543   0.000   5.119
138        1.573   3.546   0.000   5.119
139        1.577   3.541   0.000   5.118
140        1.572   3.547   0.000   5.119
141        1.577   3.541   0.000   5.118
142        1.572   3.547   0.000   5.119
143        1.573   3.546   0.000   5.118
144        1.577   3.543   0.000   5.119
145        1.573   3.546   0.000   5.118
146        1.577   3.543   0.000   5.119
147        1.577   3.542   0.000   5.118
148        1.573   3.547   0.000   5.119
149        1.577   3.541   0.000   5.118
150        1.573   3.547   0.000   5.120
151        1.573   3.547   0.000   5.120
152        1.577   3.542   0.000   5.119
153        1.577   3.541   0.000   5.118
154        1.573   3.547   0.000   5.120
155        1.577   3.543   0.000   5.120
156        1.573   3.546   0.000   5.119
157        1.577   3.541   0.000   5.118
158        1.573   3.547   0.000   5.120
159        1.573   3.546   0.000   5.119
160        1.577   3.543   0.000   5.120
161        1.577   3.541   0.000   5.118
162        1.573   3.547   0.000   5.119
------------------------------------------------
tot      167.064 393.406  70.744 631.215
 


 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        0.003   0.006   1.231   1.240
 26        0.006   0.008   1.284   1.298
 27        0.003   0.007   1.232   1.241
 28        0.006   0.008   1.296   1.309
 29        0.003   0.006   1.231   1.240
 30        0.006   0.008   1.290   1.304
 31        0.003   0.007   1.232   1.241
 32        0.006   0.008   1.296   1.309
 33        0.003   0.006   1.231   1.240
 34        0.006   0.008   1.290   1.304
 35        0.003   0.007   1.232   1.241
 36        0.006   0.008   1.295   1.309
 37       -0.001  -0.007   0.000  -0.008
 38       -0.001  -0.007   0.000  -0.008
 39       -0.001  -0.007   0.000  -0.008
 40       -0.001  -0.007   0.000  -0.008
 41       -0.001  -0.007   0.000  -0.008
 42       -0.001  -0.007   0.000  -0.008
 43       -0.001  -0.007   0.000  -0.008
 44       -0.001  -0.007   0.000  -0.008
 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        0.000   0.002   0.000   0.002
 62        0.000   0.002   0.000   0.002
 63        0.000   0.002   0.000   0.002
 64        0.000   0.002   0.000   0.002
 65        0.000   0.002   0.000   0.002
 66        0.000   0.002   0.000   0.002
 67        0.000   0.002   0.000   0.002
 68        0.000   0.002   0.000   0.002
 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  -0.006   0.000  -0.006
 86       -0.000  -0.006   0.000  -0.007
 87       -0.000  -0.006   0.000  -0.007
 88       -0.000  -0.006   0.000  -0.006
 89       -0.000  -0.006   0.000  -0.007
 90       -0.000  -0.006   0.000  -0.006
 91       -0.000  -0.006   0.000  -0.006
 92       -0.000  -0.006   0.000  -0.007
 93       -0.000  -0.006   0.000  -0.006
 94       -0.000  -0.006   0.000  -0.007
 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  -0.007
 98       -0.000  -0.006   0.000  -0.006
 99       -0.000  -0.006   0.000  -0.006
100       -0.000  -0.006   0.000  -0.006
101       -0.000  -0.006   0.000  -0.006
102       -0.000  -0.006   0.000  -0.006
103       -0.000  -0.006   0.000  -0.007
104       -0.000  -0.006   0.000  -0.006
105       -0.000  -0.006   0.000  -0.006
106       -0.000  -0.006   0.000  -0.006
107       -0.000  -0.006   0.000  -0.006
108       -0.000  -0.006   0.000  -0.006
109        0.003   0.123   0.000   0.125
110        0.002   0.111   0.000   0.113
111        0.002   0.117   0.000   0.119
112        0.002   0.110   0.000   0.113
113        0.002   0.117   0.000   0.119
114        0.002   0.110   0.000   0.113
115        0.000   0.026   0.000   0.026
116        0.001   0.025   0.000   0.026
117        0.000   0.026   0.000   0.026
118        0.001   0.025   0.000   0.026
119        0.000   0.027   0.000   0.027
120        0.001   0.025   0.000   0.026
121        0.000   0.027   0.000   0.027
122        0.001   0.025   0.000   0.026
123        0.000   0.026   0.000   0.026
124        0.001   0.025   0.000   0.026
125        0.000   0.027   0.000   0.027
126        0.001   0.025   0.000   0.026
127        0.001   0.025   0.000   0.026
128        0.000   0.026   0.000   0.026
129        0.000   0.025   0.000   0.026
130        0.001   0.026   0.000   0.027
131        0.000   0.025   0.000   0.025
132        0.001   0.026   0.000   0.027
133        0.000   0.027   0.000   0.027
134        0.001   0.025   0.000   0.026
135        0.001   0.026   0.000   0.027
136        0.000   0.025   0.000   0.025
137        0.000   0.025   0.000   0.026
138        0.001   0.026   0.000   0.027
139        0.000   0.026   0.000   0.026
140        0.001   0.025   0.000   0.026
141        0.000   0.026   0.000   0.026
142        0.001   0.025   0.000   0.026
143        0.001   0.026   0.000   0.027
144        0.000   0.025   0.000   0.025
145        0.001   0.026   0.000   0.027
146        0.000   0.025   0.000   0.025
147        0.000   0.026   0.000   0.027
148        0.001   0.025   0.000   0.026
149        0.000   0.027   0.000   0.027
150        0.001   0.025   0.000   0.026
151        0.001   0.025   0.000   0.026
152        0.000   0.026   0.000   0.027
153        0.000   0.026   0.000   0.026
154        0.001   0.025   0.000   0.026
155        0.000   0.025   0.000   0.026
156        0.001   0.026   0.000   0.027
157        0.000   0.027   0.000   0.027
158        0.001   0.025   0.000   0.026
159        0.001   0.026   0.000   0.027
160        0.000   0.025   0.000   0.026
161        0.000   0.026   0.000   0.026
162        0.001   0.025   0.000   0.026
------------------------------------------------
tot        0.062   1.756  15.140  16.957
 

 total amount of memory used by VASP on root node   149412. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      21594. kBytes
   fftplans  :      14916. kBytes
   grid      :      50982. kBytes
   one-center:        264. kBytes
   wavefun   :      31656. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      232.228
                            User time (sec):      228.236
                          System time (sec):        3.992
                         Elapsed time (sec):      235.099
  
                   Maximum memory used (kb):      458448.
                   Average memory used (kb):           0.
  
                          Minor page faults:        90218
                          Major page faults:            8
                 Voluntary context switches:         7261
