 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.08.21  02:21:51
 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  0.471  0.232-  86 1.09
   2  0.533  0.528  0.768-  87 1.09
   3  0.533  0.767  0.527-  88 1.09
   4  0.465  0.232  0.472-  89 1.09
   5  0.533  0.767  0.005-  90 1.09
   6  0.465  0.233  0.994-  91 1.09
   7  0.465  0.994  0.233-  92 1.09
   8  0.533  0.005  0.767-  93 1.09
   9  0.760  0.767  0.232-  94 1.09
  10  0.238  0.233  0.767-  95 1.09
  11  0.761  0.768  0.529-  96 1.09
  12  0.236  0.231  0.469-  97 1.09
  13  0.238  0.767  0.233-  98 1.09
  14  0.760  0.232  0.767-  99 1.09
  15  0.760  0.994  0.232- 100 1.09
  16  0.237  0.005  0.766- 101 1.09
  17  0.236  0.470  0.003- 102 1.09
  18  0.760  0.529  0.995- 103 1.09
  19  0.235  0.470  0.230- 104 1.09
  20  0.761  0.529  0.768- 105 1.09
  21  0.761  0.995  0.529- 106 1.09
  22  0.236  0.004  0.470- 107 1.09
  23  0.237  0.766  0.005- 108 1.09
  24  0.760  0.232  0.994- 109 1.09
  25  0.393  0.547  0.579- 164 0.98
  26  0.563  0.503  0.505- 142 2.01 140 2.02 118 2.07 116 2.11  27 2.27 110 2.30
  27  0.433  0.495  0.492- 164 1.93 143 2.00 141 2.02 119 2.08 117 2.12  26 2.27
  28  0.561  0.062  0.062- 120 2.04 122 2.04 145 2.04 147 2.04  29 2.33 111 2.33
  29  0.439  0.940  0.940- 146 2.02 144 2.02 123 2.02 121 2.02  28 2.33
  30  0.562  0.500  0.063- 150 2.03 132 2.04 124 2.04 154 2.04  31 2.33 112 2.33
  31  0.439  0.500  0.940- 133 2.02 151 2.02 125 2.02 155 2.02  30 2.33
  32  0.999  0.937  0.499- 126 2.03 156 2.04 148 2.04 130 2.04  33 2.33 113 2.34
  33  0.999  0.059  0.499- 157 2.02 127 2.02 131 2.02 149 2.02  32 2.33
  34  0.562  0.063  0.500- 158 2.03 137 2.04 129 2.04 162 2.04  35 2.33 114 2.33
  35  0.439  0.940  0.500- 136 2.02 159 2.02 128 2.02 163 2.02  34 2.33
  36  0.998  0.500  0.936- 134 2.03 161 2.03 153 2.04 138 2.04  37 2.33 115 2.34
  37  0.998  0.499  0.059- 135 2.02 160 2.02 139 2.02 152 2.02  36 2.33
  38  0.401  0.475  0.331- 116 1.27 143 1.29  62 1.48
  39  0.596  0.524  0.667- 117 1.28 142 1.29  63 1.48
  40  0.595  0.667  0.523- 119 1.28 140 1.28  64 1.48
  41  0.403  0.332  0.475- 118 1.27 141 1.29  65 1.48
  42  0.594  0.928  0.070- 145 1.28 121 1.29  66 1.48
  43  0.403  0.071  0.928- 120 1.28 144 1.29  67 1.48
  44  0.403  0.929  0.071- 122 1.28 146 1.29  68 1.48
  45  0.594  0.070  0.928- 147 1.28 123 1.29  69 1.48
  46  0.594  0.666  0.071- 124 1.28 155 1.29  70 1.48
  47  0.404  0.333  0.928- 154 1.28 125 1.29  71 1.48
  48  0.857  0.929  0.524- 126 1.28 157 1.29  72 1.48
  49  0.140  0.070  0.474- 156 1.28 127 1.29  73 1.48
  50  0.404  0.928  0.333- 162 1.28 128 1.29  74 1.48
  51  0.594  0.071  0.666- 129 1.28 163 1.29  75 1.48
  52  0.856  0.928  0.333- 148 1.28 131 1.29  76 1.48
  53  0.141  0.071  0.666- 130 1.28 149 1.29  77 1.48
  54  0.403  0.475  0.070- 150 1.28 133 1.29  78 1.48
  55  0.595  0.525  0.929- 132 1.28 151 1.29  79 1.48
  56  0.140  0.474  0.069- 161 1.28 135 1.29  80 1.48
  57  0.857  0.524  0.929- 134 1.28 160 1.29  81 1.48
  58  0.595  0.929  0.524- 137 1.28 159 1.29  82 1.48
  59  0.403  0.070  0.475- 158 1.28 136 1.29  83 1.48
  60  0.141  0.666  0.071- 138 1.28 152 1.29  84 1.48
  61  0.856  0.333  0.928- 153 1.28 139 1.29  85 1.48
  62  0.353  0.469  0.239- 104 1.40  86 1.40  38 1.48
  63  0.644  0.530  0.759-  87 1.40 105 1.40  39 1.48
  64  0.644  0.759  0.529-  96 1.40  88 1.40  40 1.48
  65  0.354  0.240  0.470-  97 1.40  89 1.40  41 1.48
  66  0.643  0.885  0.113-  90 1.40 100 1.40  42 1.48
  67  0.354  0.114  0.885- 101 1.40  91 1.40  43 1.48
  68  0.355  0.885  0.114- 108 1.40  92 1.40  44 1.48
  69  0.643  0.113  0.885-  93 1.40 109 1.40  45 1.48
  70  0.643  0.758  0.114-  90 1.40  94 1.40  46 1.48
  71  0.355  0.241  0.885-  95 1.40  91 1.40  47 1.48
  72  0.771  0.886  0.530- 106 1.40  96 1.40  48 1.48
  73  0.226  0.113  0.469-  97 1.40 107 1.40  49 1.48
  74  0.355  0.885  0.241-  98 1.40  92 1.40  50 1.48
  75  0.643  0.114  0.758-  93 1.40  99 1.40  51 1.48
  76  0.770  0.886  0.241- 100 1.40  94 1.40  52 1.48
  77  0.227  0.114  0.758-  95 1.40 101 1.40  53 1.48
  78  0.354  0.469  0.112- 102 1.40  86 1.40  54 1.48
  79  0.644  0.530  0.886-  87 1.40 103 1.40  55 1.48
  80  0.226  0.469  0.112- 104 1.40 102 1.40  56 1.48
  81  0.771  0.530  0.887- 103 1.40 105 1.40  57 1.48
  82  0.644  0.886  0.530-  88 1.40 106 1.40  58 1.48
  83  0.354  0.113  0.470- 107 1.40  89 1.40  59 1.48
  84  0.227  0.758  0.114-  98 1.40 108 1.40  60 1.48
  85  0.770  0.241  0.885- 109 1.40  99 1.40  61 1.48
  86  0.396  0.469  0.198-   1 1.09  62 1.40  78 1.40
  87  0.601  0.530  0.801-   2 1.09  63 1.40  79 1.40
  88  0.601  0.801  0.529-   3 1.09  64 1.40  82 1.40
  89  0.397  0.198  0.470-   4 1.09  65 1.40  83 1.40
  90  0.600  0.800  0.071-   5 1.09  66 1.40  70 1.40
  91  0.397  0.199  0.928-   6 1.09  71 1.40  67 1.40
  92  0.397  0.928  0.199-   7 1.09  74 1.40  68 1.40
  93  0.600  0.071  0.800-   8 1.09  69 1.40  75 1.40
  94  0.728  0.800  0.199-   9 1.09  70 1.40  76 1.40
  95  0.270  0.199  0.800-  10 1.09  77 1.40  71 1.40
  96  0.729  0.801  0.530-  11 1.09  64 1.40  72 1.40
  97  0.268  0.198  0.469-  12 1.09  65 1.40  73 1.40
  98  0.270  0.800  0.199-  13 1.09  84 1.40  74 1.40
  99  0.728  0.199  0.800-  14 1.09  75 1.40  85 1.40
 100  0.728  0.928  0.199-  15 1.09  76 1.40  66 1.40
 101  0.269  0.071  0.800-  16 1.09  67 1.40  77 1.40
 102  0.268  0.469  0.069-  17 1.09  78 1.40  80 1.40
 103  0.729  0.530  0.929-  18 1.09  81 1.40  79 1.40
 104  0.267  0.468  0.196-  19 1.09  62 1.40  80 1.40
 105  0.729  0.531  0.802-  20 1.09  63 1.40  81 1.40
 106  0.729  0.929  0.530-  21 1.09  72 1.40  82 1.40
 107  0.269  0.070  0.469-  22 1.09  83 1.40  73 1.40
 108  0.269  0.800  0.071-  23 1.09  68 1.40  84 1.40
 109  0.728  0.199  0.928-  24 1.09  85 1.40  69 1.40
 110  0.658  0.486  0.476-  26 2.30
 111  0.686  0.185  0.185-  28 2.33
 112  0.685  0.500  0.185-  30 2.33
 113  0.000  0.814  0.500-  32 2.34
 114  0.685  0.185  0.500-  34 2.33
 115  0.999  0.501  0.814-  36 2.34
 116  0.483  0.483  0.371-  38 1.27  26 2.11
 117  0.514  0.518  0.627-  39 1.28  27 2.12
 118  0.486  0.372  0.486-  41 1.27  26 2.07
 119  0.511  0.627  0.513-  40 1.28  27 2.08
 120  0.483  0.113  0.005-  43 1.28  28 2.04
 121  0.513  0.886  0.993-  42 1.29  29 2.02
 122  0.483  0.005  0.113-  44 1.28  28 2.04
 123  0.513  0.993  0.886-  45 1.29  29 2.02
 124  0.633  0.629  0.114-  46 1.28  30 2.04
 125  0.365  0.371  0.886-  47 1.29  31 2.02
 126  0.891  0.886  0.521-  48 1.28  32 2.03
 127  0.106  0.113  0.478-  49 1.29  33 2.02
 128  0.365  0.886  0.371-  50 1.29  35 2.02
 129  0.633  0.113  0.629-  51 1.28  34 2.04
 130  0.107  0.994  0.629-  53 1.28  32 2.04
 131  0.891  0.006  0.371-  52 1.29  33 2.02
 132  0.634  0.521  0.006-  55 1.28  30 2.04
 133  0.364  0.478  0.993-  54 1.29  31 2.02
 134  0.890  0.521  0.886-  57 1.28  36 2.03
 135  0.106  0.478  0.112-  56 1.29  37 2.02
 136  0.364  0.993  0.479-  59 1.29  35 2.02
 137  0.634  0.006  0.521-  58 1.28  34 2.04
 138  0.107  0.629  0.994-  60 1.28  36 2.04
 139  0.891  0.371  0.005-  61 1.29  37 2.02
 140  0.638  0.632  0.526-  40 1.28  26 2.02
 141  0.358  0.367  0.471-  41 1.29  27 2.02
 142  0.639  0.524  0.633-  39 1.29  26 2.01
 143  0.356  0.474  0.365-  38 1.29  27 2.00
 144  0.364  0.994  0.886-  43 1.29  29 2.02
 145  0.633  0.005  0.113-  42 1.28  28 2.04
 146  0.364  0.886  0.994-  44 1.29  29 2.02
 147  0.633  0.113  0.005-  45 1.28  28 2.04
 148  0.890  0.886  0.370-  52 1.28  32 2.04
 149  0.107  0.113  0.628-  53 1.29  33 2.02
 150  0.483  0.478  0.113-  54 1.28  30 2.03
 151  0.514  0.521  0.886-  55 1.29  31 2.02
 152  0.106  0.628  0.113-  60 1.29  37 2.02
 153  0.890  0.370  0.885-  61 1.28  36 2.04
 154  0.484  0.371  0.005-  47 1.28  30 2.04
 155  0.513  0.628  0.994-  46 1.29  31 2.02
 156  0.106  0.993  0.478-  49 1.28  32 2.04
 157  0.892  0.006  0.520-  48 1.29  33 2.02
 158  0.483  0.113  0.479-  59 1.28  34 2.03
 159  0.514  0.886  0.521-  58 1.29  35 2.02
 160  0.891  0.520  0.006-  57 1.29  37 2.02
 161  0.106  0.478  0.992-  56 1.28  36 2.03
 162  0.484  0.005  0.371-  50 1.28  34 2.04
 163  0.513  0.994  0.628-  51 1.29  35 2.02
 164  0.356  0.512  0.520-  25 0.98  27 1.93
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    500
   number of dos      NEDOS =    301   number of ions     NIONS =    164
   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 =              25  12  72   6  49
 NGX,Y,Z   is equivalent  to a cutoff of  12.61, 12.60, 12.60 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.22, 25.20, 25.20 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   141 NGY =  141 NGZ =  141
 SYSTEM =  unknown system                          
 POSCAR =   H Ru  C Cl  O                          

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  35.30 35.32 35.32*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    150;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.824E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =   1.00101.07 12.01 35.45 16.00
  Ionic Valenz
   ZVAL   =   1.00 14.00  4.00  7.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00
   NELECT =     817.0000    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.               =      29.54       199.32
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.904511  1.709278 11.131480  0.818141
  Thomas-Fermi vector in A             =   2.027967
 
 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           91
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


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

  length of vectors
    18.984500000 18.996800000 18.998700000     0.074507457  0.064483574  0.064474526


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

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.46405221  0.47148526  0.23188134
   0.53324835  0.52801779  0.76751701
   0.53284015  0.76702975  0.52710633
   0.46521112  0.23226741  0.47229073
   0.53279483  0.76660093  0.00521728
   0.46462609  0.23254793  0.99384838
   0.46469758  0.99389098  0.23260281
   0.53272433  0.00507051  0.76652797
   0.76009419  0.76682601  0.23247773
   0.23760621  0.23272397  0.76665692
   0.76122042  0.76782221  0.52871561
   0.23603506  0.23114387  0.46946739
   0.23756000  0.76663074  0.23264666
   0.75995459  0.23232805  0.76663628
   0.75984133  0.99397126  0.23192003
   0.23696224  0.00542605  0.76626556
   0.23619470  0.47011846  0.00347131
   0.76047198  0.52879517  0.99502440
   0.23497133  0.46967358  0.22978270
   0.76120837  0.52886944  0.76823461
   0.76083923  0.99490032  0.52881813
   0.23631181  0.00428129  0.47018177
   0.23694100  0.76641584  0.00537846
   0.75971216  0.23194409  0.99376392
   0.39294164  0.54693246  0.57944481
   0.56251495  0.50311382  0.50514308
   0.43305934  0.49535552  0.49244224
   0.56132458  0.06234325  0.06228046
   0.43858452  0.93983908  0.93983807
   0.56151921  0.49968145  0.06256672
   0.43905436  0.49965167  0.93982453
   0.99851905  0.93675608  0.49936101
   0.99873353  0.05933201  0.49922883
   0.56170082  0.06254624  0.49969821
   0.43917481  0.93982870  0.49961375
   0.99801518  0.49951580  0.93626876
   0.99849329  0.49924516  0.05898323
   0.40061584  0.47509624  0.33091228
   0.59580411  0.52432114  0.66749187
   0.59460444  0.66704465  0.52318370
   0.40252712  0.33191067  0.47534038
   0.59395347  0.92844557  0.07049387
   0.40325694  0.07085918  0.92846154
   0.40330891  0.92855740  0.07088716
   0.59388706  0.07046308  0.92833840
   0.59411649  0.66619080  0.07083881
   0.40367156  0.33320047  0.92844865
   0.85706273  0.92909752  0.52420433
   0.14026988  0.06983708  0.47441065
   0.40371576  0.92845910  0.33319855
   0.59417535  0.07069018  0.66613791
   0.85631733  0.92837943  0.33281234
   0.14117709  0.07091768  0.66587614
   0.40280041  0.47488674  0.07001160
   0.59482771  0.52455533  0.92926232
   0.13975793  0.47447182  0.06876853
   0.85678626  0.52427273  0.92915142
   0.59489497  0.92917197  0.52431265
   0.40317224  0.07028279  0.47516501
   0.14094813  0.66597456  0.07068084
   0.85602965  0.33282404  0.92801473
   0.35288229  0.46917727  0.23923337
   0.64377870  0.53017961  0.75923719
   0.64350159  0.75890182  0.52945320
   0.35416102  0.24022486  0.46956604
   0.64271997  0.88537562  0.11344551
   0.35449213  0.11386513  0.88516883
   0.35454025  0.88526358  0.11388200
   0.64262301  0.11338918  0.88524169
   0.64282700  0.75802055  0.11367052
   0.35478612  0.24140992  0.88524814
   0.77121850  0.88646292  0.53016049
   0.22622203  0.11272158  0.46865501
   0.35480078  0.88525627  0.24139972
   0.64276700  0.11352005  0.75791933
   0.77026848  0.88554635  0.24097032
   0.22722928  0.11405861  0.75771172
   0.35359918  0.46911361  0.11248097
   0.64357121  0.53029482  0.88635710
   0.22551912  0.46857106  0.11157123
   0.77106429  0.53033086  0.88669817
   0.64355380  0.88617174  0.52990001
   0.35424230  0.11305406  0.46953638
   0.22716008  0.75778097  0.11396711
   0.77008335  0.24093084  0.88530616
   0.39642955  0.46942643  0.19770275
   0.60081703  0.53010809  0.80128361
   0.60052717  0.80098364  0.52934940
   0.39748952  0.19835242  0.47007861
   0.60012122  0.80033582  0.07082720
   0.39740603  0.19899284  0.92808694
   0.39745705  0.92813187  0.19901674
   0.60003376  0.07069912  0.80022751
   0.72805072  0.80043566  0.19873692
   0.26961637  0.19907560  0.80018883
   0.72903458  0.80137426  0.53018821
   0.26842469  0.19765733  0.46850608
   0.26958220  0.80019695  0.19901610
   0.72791472  0.19861927  0.80026039
   0.72799144  0.92829244  0.19852351
   0.26935052  0.07114465  0.80009083
   0.26820265  0.46865393  0.06916182
   0.72879362  0.53046223  0.92940158
   0.26740247  0.46843843  0.19645646
   0.72906086  0.53052031  0.80174460
   0.72896054  0.92920346  0.53030555
   0.26868493  0.07002837  0.46883748
   0.26934273  0.80019445  0.07111024
   0.72786317  0.19851197  0.92810500
   0.65776941  0.48577787  0.47586971
   0.68566352  0.18528760  0.18514956
   0.68468818  0.50002956  0.18514505
   0.00000106  0.81448414  0.50030040
   0.68496779  0.18520126  0.50012503
   0.99917357  0.50062832  0.81383228
   0.48274380  0.48297628  0.37145838
   0.51388799  0.51757923  0.62711212
   0.48637037  0.37222901  0.48584070
   0.51052260  0.62693346  0.51275946
   0.48328633  0.11349179  0.00500967
   0.51309541  0.88590075  0.99342930
   0.48334347  0.00511651  0.11349193
   0.51304080  0.99337771  0.88584517
   0.63319934  0.62886643  0.11359573
   0.36483194  0.37141938  0.88581487
   0.89067985  0.88620935  0.52064856
   0.10597782  0.11259218  0.47815598
   0.36484148  0.88587023  0.37139970
   0.63335761  0.11347626  0.62888453
   0.10723764  0.99435831  0.62858278
   0.89108058  0.00551488  0.37104123
   0.63385769  0.52099489  0.00568407
   0.36406680  0.47849409  0.99291092
   0.89021872  0.52073703  0.88609017
   0.10556905  0.47812677  0.11165892
   0.36433092  0.99316543  0.47871562
   0.63402570  0.00566477  0.52087229
   0.10682327  0.62878758  0.99401731
   0.89086519  0.37103857  0.00516892
   0.63806312  0.63159351  0.52635456
   0.35812262  0.36699293  0.47118822
   0.63894520  0.52414225  0.63269175
   0.35613167  0.47390946  0.36521402
   0.36424553  0.99368458  0.88605794
   0.63323690  0.00497836  0.11316182
   0.36428590  0.88612975  0.99372201
   0.63318584  0.11316671  0.00486073
   0.89000102  0.88561758  0.37019661
   0.10669059  0.11345174  0.62757634
   0.48284933  0.47842427  0.11293809
   0.51407616  0.52096621  0.88648540
   0.10647783  0.62760820  0.11319341
   0.88953769  0.37026198  0.88515916
   0.48352198  0.37051947  0.00504513
   0.51342356  0.62798642  0.99364400
   0.10637371  0.99338359  0.47802703
   0.89162792  0.00607311  0.52035649
   0.48316773  0.11309241  0.47860021
   0.51415448  0.88646428  0.52073302
   0.89140356  0.52036699  0.00607930
   0.10583770  0.47822677  0.99238868
   0.48362730  0.00504382  0.37052414
   0.51347829  0.99350195  0.62790387
   0.35645017  0.51230628  0.51976397
 
 position of ions in cartesian coordinates  (Angst):
   2.12818000  6.48313000  3.59648000
  -2.18339000  4.47189000 11.90419000
  -2.17790000  9.72402000  8.17542000
   2.13891000  1.22762000  7.32523000
   2.78292000 12.58274000  0.08092000
  -2.82932000 -1.63172000 15.41459000
  -2.82904000 15.07329000  3.60767000
   2.78382000 -4.12571000 11.88885000
   4.93712000 11.33852000  3.60573000
  -4.98268000 -0.38128000 11.89085000
   2.13497000  9.72822000  8.20038000
  -2.17439000  1.22464000  7.28144000
  -4.98268000 11.33438000  3.60835000
   4.93780000 -0.38768000 11.89053000
   2.77984000 15.07836000  3.59708000
  -2.83196000 -4.11842000 11.88478000
  -0.01485000  7.71488000  0.05384000
  -0.03822000  3.23540000 15.43283000
  -2.18366000  6.46485000  3.56393000
   2.12941000  4.48196000 11.91532000
  -0.03038000 13.46333000  8.20197000
  -0.02083000 -2.51141000  7.29252000
  -2.83349000 12.57881000  0.08342000
   2.77928000 -1.64119000 15.41328000
  -3.24016000  5.81579000  8.98719000
   1.10118000  5.50293000  7.83477000
  -1.16212000  5.44504000  7.63778000
   9.47261000  0.68362000  0.96597000
  -9.52959000 10.30054000 14.57689000
   5.31907000  7.87672000  0.97041000
  -5.33896000  3.05907000 14.57668000
   5.31402000 12.66855000  7.74509000
  13.65448000 -1.76527000  7.74304000
   5.32264000 -1.71497000  7.75032000
  -5.33644000 12.71771000  7.74901000
   5.30770000  3.07636000 14.52153000
  13.65299000  7.88922000  0.91483000
  -0.05116000  5.99874000  5.13245000
  -0.01051000  4.96033000 10.35280000
  -0.01826000  8.10070000  8.11458000
  -0.02665000  2.85011000  7.37253000
   1.78645000 14.88681000  1.09336000
  -1.83728000 -3.93262000 14.40044000
  -1.83764000 14.88649000  1.09946000
   1.78667000 -3.93846000 14.39853000
   4.27757000 10.57055000  1.09871000
  -4.32141000  0.38324000 14.40024000
   2.46530000 12.40614000  8.13041000
  -2.50706000 -1.45617000  7.35811000
  -4.32077000 13.44448000  5.16791000
   4.28072000 -2.49494000 10.33180000
   4.27607000 13.44529000  5.16192000
  -4.31890000 -2.48976000 10.32774000
   2.47069000  7.42794000  1.08588000
  -2.51792000  3.52676000 14.41286000
  -2.50729000  7.42794000  1.06660000
   2.45897000  3.52272000 14.41114000
  -2.51356000 12.40677000  8.13209000
   2.47261000 -1.45298000  7.36981000
  -4.32205000 10.56786000  1.09626000
   4.27408000  0.37943000 14.39351000
  -0.03024000  6.40479000  3.71051000
  -0.02691000  4.55292000 11.77577000
  -0.02213000  9.57742000  8.21182000
  -0.01903000  1.37349000  7.28297000
   2.71339000 13.94241000  1.75954000
  -2.76034000 -2.98740000 13.72897000
  -2.76064000 13.93817000  1.76631000
   2.71351000 -2.99563000 13.73010000
   3.92310000 11.84605000  1.76303000
  -3.96713000 -0.88959000 13.73020000
   1.18402000 11.67205000  8.22279000
  -1.22801000 -0.71907000  7.26884000
  -3.96696000 13.23783000  3.74411000
   3.92448000 -2.29433000 11.75533000
   3.92181000 13.24496000  3.73745000
  -3.96744000 -2.28433000 11.75211000
   1.18804000  7.09976000  1.74458000
  -1.23950000  3.85678000 13.74740000
  -1.22970000  7.09583000  1.73047000
   1.17731000  3.85550000 13.75269000
  -1.23439000 11.66869000  8.21875000
   1.19086000 -0.71844000  7.28251000
  -3.96867000 11.84048000  1.76763000
   3.92108000 -0.89779000 13.73110000
   1.18863000  6.63694000  3.06637000
  -1.24125000  4.32086000 12.42791000
  -1.23675000 10.27028000  8.21021000
   1.19644000  0.68183000  7.29092000
   3.11736000 12.77744000  1.09853000
  -3.16201000 -1.82263000 14.39463000
  -3.16184000 14.17591000  3.08675000
   3.11809000 -3.23110000 12.41153000
   4.33003000 12.07671000  3.08241000
  -4.37387000 -1.11896000 12.41093000
   1.19122000 10.27210000  8.22322000
  -1.23225000  0.67903000  7.26653000
  -4.37415000 12.07125000  3.08674000
   4.33035000 -1.12686000 12.41204000
   3.11635000 14.18126000  3.07910000
  -3.16270000 -3.22302000 12.40941000
  -0.01730000  7.33007000  1.07270000
  -0.03208000  3.62317000 14.41502000
  -1.23966000  6.62753000  3.04704000
   1.18510000  4.32511000 12.43506000
  -0.02562000 12.37438000  8.22504000
  -0.01804000 -1.42242000  7.27167000
  -3.16365000 12.77356000  1.10292000
   3.11595000 -1.83064000 14.39491000
   3.35230000  5.37848000  7.38074000
   9.49803000  2.03149000  2.87167000
   6.48965000  7.20935000  2.87160000
 -12.48974000 10.65189000  7.75966000
   6.49358000  0.30049000  7.75694000
   6.48219000  3.76698000 12.62254000
   1.04798000  5.90573000  5.76132000
  -1.11802000  5.07115000  9.72651000
   1.08232000  3.45573000  7.53539000
  -1.13445000  7.49807000  7.95290000
   8.04924000  1.83955000  0.07770000
  -8.11173000  9.11892000 15.40809000
   8.04933000 -0.53903000  1.76026000
  -8.11177000 11.47779000 13.73946000
   4.96794000  9.72174000  1.76187000
  -5.01683000  1.24609000 13.73899000
   3.54470000 11.72011000  8.07526000
  -3.59981000 -0.77337000  7.41620000
  -5.01709000 12.53408000  5.76041000
   4.97201000 -1.58650000  9.75400000
 -13.38123000 12.90659000  9.74932000
  13.33968000 -1.94672000  5.75485000
   7.03026000  8.53970000  0.08816000
  -7.06586000  2.41950000 15.40005000
   3.53631000  3.70101000 13.74326000
  -3.59850000  7.25255000  1.73183000
  -7.06547000 13.70991000  7.42488000
   7.03490000 -2.76700000  8.07873000
 -13.38773000  4.88591000 15.41721000
  13.33883000  6.07559000  0.08017000
   1.11343000  7.50008000  8.16376000
  -1.16347000  3.45005000  7.30813000
   1.14078000  5.14848000  9.81305000
  -1.21024000  5.79086000  5.66447000
 -10.94151000 11.48167000 13.74276000
  10.89943000 -0.53949000  1.75514000
 -10.94176000  9.12108000 15.41263000
  10.89951000  1.83502000  0.07539000
   4.96663000 12.53653000  5.74175000
  -5.01384000 -1.57972000  9.73371000
   3.54900000  7.25042000  1.75167000
  -3.61050000  3.70261000 13.74939000
  -5.01583000  9.70325000  1.75563000
   4.96167000  1.23065000 13.72882000
   5.61173000  6.06773000  0.07825000
  -5.65747000  4.87478000 15.41142000
 -11.95819000 13.71728000  7.41420000
  11.92637000 -2.75745000  8.07073000
   3.55198000 -0.76758000  7.42309000
  -3.60667000 11.72384000  8.07657000
  11.92185000  8.52720000  0.09429000
 -11.96071000  2.41797000 15.39195000
   5.61377000 -1.95163000  5.74683000
  -5.65437000 12.89623000  9.73879000
  -3.03707000  5.57387000  8.06154000
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   65216

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

 maximum number of plane-waves:     65216
 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   149620. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      21802. kBytes
   fftplans  :      14916. kBytes
   grid      :      50982. kBytes
   one-center:        264. kBytes
   wavefun   :      31656. kBytes
 
     INWAV:  cpu time    4.0967: real time    4.1027
 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          877 (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    0.0094: real time    0.0099


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


    POTLOK:  cpu time    0.8105: real time    0.8131
    SETDIJ:  cpu time    0.0392: real time    0.0393
    TRIAL :  cpu time    8.4857: real time    8.5485
    CORREC:  cpu time    3.9202: real time    3.9248
    CHARGE:  cpu time    1.1353: real time    1.1363
    --------------------------------------------
      LOOP:  cpu time   14.4063: real time   14.4774

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1199647E+04  (-0.6142289E-07)
 number of electron     817.0000020 magnetization      15.0000000
 augmentation part       94.6805537 magnetization       6.9616654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.61453600
  Ewald energy   TEWEN  =     33017.55862123
  -Hartree energ DENC   =    -83782.27677175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3251.39603337
  PAW double counting   =     80624.91772350   -80649.69966507
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11425.54794390
  atomic energy  EATOM  =     57032.39060868
  ---------------------------------------------------
  free energy    TOTEN  =     -1199.64685794 eV

  energy without entropy =    -1199.64685794  energy(sigma->0) =    -1199.64685794


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




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


    POTLOK:  cpu time    0.8037: real time    0.8042
    SETDIJ:  cpu time    0.0394: real time    0.0395
    TRIAL :  cpu time    8.2278: real time    8.2395
    CORREC:  cpu time    3.9130: real time    3.9171
    CHARGE:  cpu time    1.1490: real time    1.1519
    --------------------------------------------
      LOOP:  cpu time   14.1336: real time   14.1531

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4874164E-07  (-0.6272938E-07)
 number of electron     817.0000020 magnetization      15.0000000
 augmentation part       94.6805364 magnetization       6.9616727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       731.61453600
  Ewald energy   TEWEN  =     33017.55862123
  -Hartree energ DENC   =    -83782.26729439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3251.39596592
  PAW double counting   =     80624.96999225   -80649.75187243
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11425.55741525
  atomic energy  EATOM  =     57032.39060868
  ---------------------------------------------------
  free energy    TOTEN  =     -1199.64685798 eV

  energy without entropy =    -1199.64685798  energy(sigma->0) =    -1199.64685798


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


  average scaling for gradient   0.9613


 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 -40.1425       2 -40.4163       3 -40.3433       4 -40.1715       5 -40.3584
       6 -40.1765       7 -40.1729       8 -40.3559       9 -40.1844      10 -40.3447
      11 -40.1992      12 -40.3114      13 -40.3366      14 -40.1827      15 -40.2610
      16 -40.2605      17 -40.2534      18 -40.2692      19 -40.2855      20 -40.2058
      21 -40.2557      22 -40.2604      23 -40.2572      24 -40.2600      25 -42.0853
      26 -83.0979      27 -83.3674      28 -82.8680      29 -82.3951      30 -82.8588
      31 -82.3743      32 -82.8672      33 -82.4002      34 -82.8532      35 -82.3707
      36 -82.8641      37 -82.3983      38 -59.9854      39 -60.0669      40 -60.0438
      41 -60.0362      42 -60.0849      43 -60.0641      44 -60.0625      45 -60.0840
      46 -60.0733      47 -60.0677      48 -60.0627      49 -60.0731      50 -60.0617
      51 -60.0687      52 -60.0668      53 -60.0800      54 -60.0481      55 -60.0862
      56 -60.0643      57 -60.0660      58 -60.0720      59 -60.0514      60 -60.0763
      61 -60.0649      62 -57.5568      63 -57.6235      64 -57.6043      65 -57.5897
      66 -57.6252      67 -57.6048      68 -57.6008      69 -57.6242      70 -57.6162
      71 -57.6097      72 -57.6003      73 -57.6001      74 -57.6050      75 -57.6133
      76 -57.6097      77 -57.6181      78 -57.5740      79 -57.6305      80 -57.5792
      81 -57.6094      82 -57.6113      83 -57.5902      84 -57.6138      85 -57.6076
      86 -57.3530      87 -57.4636      88 -57.4290      89 -57.3754      90 -57.4420
      91 -57.3851      92 -57.3809      93 -57.4404      94 -57.3906      95 -57.4335
      96 -57.3894      97 -57.4103      98 -57.4288      99 -57.3875     100 -57.4152
     101 -57.4099     102 -57.3878     103 -57.4215     104 -57.3806     105 -57.3960
     106 -57.4077     107 -57.4021     108 -57.4056     109 -57.4141     110 -97.1344
     111 -96.5071     112 -96.4966     113 -96.5102     114 -96.4903     115 -96.5082
     116 -78.9290     117 -79.0579     118 -79.0513     119 -79.0817     120 -79.1683
     121 -79.2170     122 -79.1671     123 -79.2161     124 -79.1724     125 -79.2039
     126 -79.1746     127 -79.2135     128 -79.1988     129 -79.1678     130 -79.1810
     131 -79.2026     132 -79.1922     133 -79.1987     134 -79.1799     135 -79.2087
     136 -79.1946     137 -79.1793     138 -79.1762     139 -79.2008     140 -79.1601
     141 -79.1995     142 -79.2025     143 -79.2029     144 -79.2016     145 -79.1855
     146 -79.2003     147 -79.1840     148 -79.1708     149 -79.2114     150 -79.1641
     151 -79.2282     152 -79.2070     153 -79.1677     154 -79.1678     155 -79.2091
     156 -79.1862     157 -79.2055     158 -79.1617     159 -79.2116     160 -79.2102
     161 -79.1854     162 -79.1611     163 -79.2058     164 -78.1030
 
 
 
 E-fermi :  -2.4792     XC(G=0):  -4.4068     alpha+bet : -3.2962


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -46.9868      1.00000
      2     -46.3989      1.00000
      3     -46.3987      1.00000
      4     -46.3954      1.00000
      5     -46.3831      1.00000
      6     -46.3783      1.00000
      7     -46.3598      1.00000
      8     -46.3601      1.00000
      9     -46.3570      1.00000
     10     -46.3507      1.00000
     11     -46.3480      1.00000
     12     -46.3468      1.00000
     13     -46.3454      1.00000
     14     -46.3451      1.00000
     15     -46.3380      1.00000
     16     -46.3325      1.00000
     17     -46.2683      1.00000
     18     -46.1847      1.00000
     19     -46.0725      1.00000
     20     -46.0738      1.00000
     21     -46.0696      1.00000
     22     -46.0590      1.00000
     23     -46.0606      1.00000
     24     -46.0554      1.00000
     25     -46.0520      1.00000
     26     -46.0478      1.00000
     27     -46.0382      1.00000
     28     -46.0340      1.00000
     29     -45.9703      1.00000
     30     -45.8542      1.00000
     31     -45.6887      1.00000
     32     -45.2676      1.00000
     33     -45.2690      1.00000
     34     -45.2617      1.00000
     35     -45.2417      1.00000
     36     -45.2377      1.00000
     37     -25.6850      1.00000
     38     -25.6821      1.00000
     39     -25.6799      1.00000
     40     -25.6789      1.00000
     41     -25.6734      1.00000
     42     -25.6595      1.00000
     43     -25.5167      1.00000
     44     -25.5147      1.00000
     45     -25.5128      1.00000
     46     -25.5105      1.00000
     47     -25.5064      1.00000
     48     -25.5041      1.00000
     49     -25.4931      1.00000
     50     -25.4915      1.00000
     51     -25.4874      1.00000
     52     -25.4855      1.00000
     53     -25.4849      1.00000
     54     -25.4801      1.00000
     55     -25.4699      1.00000
     56     -25.4688      1.00000
     57     -25.4657      1.00000
     58     -25.4636      1.00000
     59     -25.4592      1.00000
     60     -25.4414      1.00000
     61     -23.3987      1.00000
     62     -23.3968      1.00000
     63     -23.3961      1.00000
     64     -23.3920      1.00000
     65     -23.3890      1.00000
     66     -23.3221      1.00000
     67     -23.2632      1.00000
     68     -23.2611      1.00000
     69     -23.2607      1.00000
     70     -23.2577      1.00000
     71     -23.2538      1.00000
     72     -23.1988      1.00000
     73     -23.1920      1.00000
     74     -23.1893      1.00000
     75     -23.1881      1.00000
     76     -23.1848      1.00000
     77     -23.1816      1.00000
     78     -23.1722      1.00000
     79     -23.1705      1.00000
     80     -23.1695      1.00000
     81     -23.1671      1.00000
     82     -23.1633      1.00000
     83     -23.1325      1.00000
     84     -23.1115      1.00000
     85     -21.7491      1.00000
     86     -20.0345      1.00000
     87     -20.0149      1.00000
     88     -20.0087      1.00000
     89     -20.0054      1.00000
     90     -19.9967      1.00000
     91     -19.9937      1.00000
     92     -19.9892      1.00000
     93     -19.9832      1.00000
     94     -17.5845      1.00000
     95     -17.5773      1.00000
     96     -17.5729      1.00000
     97     -17.5676      1.00000
     98     -17.5649      1.00000
     99     -17.5515      1.00000
    100     -17.5504      1.00000
    101     -17.5464      1.00000
    102     -17.5219      1.00000
    103     -17.5197      1.00000
    104     -17.5189      1.00000
    105     -17.5187      1.00000
    106     -17.5175      1.00000
    107     -17.5163      1.00000
    108     -17.5137      1.00000
    109     -17.5057      1.00000
    110     -16.5221      1.00000
    111     -16.0118      1.00000
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    497       3.1309      0.00000
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    499       3.1589      0.00000
    500       3.1895      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -46.9726      1.00000
      2     -46.2373      1.00000
      3     -46.1576      1.00000
      4     -46.0047      1.00000
      5     -45.8984      1.00000
      6     -45.6929      1.00000
      7     -45.4133      1.00000
      8     -45.4129      1.00000
      9     -45.4101      1.00000
     10     -45.3976      1.00000
     11     -45.3954      1.00000
     12     -45.3943      1.00000
     13     -45.3928      1.00000
     14     -45.3917      1.00000
     15     -45.3864      1.00000
     16     -45.3809      1.00000
     17     -45.3723      1.00000
     18     -45.3705      1.00000
     19     -45.3697      1.00000
     20     -45.3629      1.00000
     21     -45.3570      1.00000
     22     -45.0301      1.00000
     23     -45.0318      1.00000
     24     -45.0293      1.00000
     25     -45.0142      1.00000
     26     -45.0097      1.00000
     27     -45.0050      1.00000
     28     -45.0066      1.00000
     29     -45.0020      1.00000
     30     -44.9880      1.00000
     31     -44.9830      1.00000
     32     -44.2779      1.00000
     33     -44.2762      1.00000
     34     -44.2733      1.00000
     35     -44.2589      1.00000
     36     -44.2537      1.00000
     37     -25.6596      1.00000
     38     -25.6516      1.00000
     39     -25.6493      1.00000
     40     -25.6473      1.00000
     41     -25.6461      1.00000
     42     -25.6407      1.00000
     43     -25.5047      1.00000
     44     -25.4854      1.00000
     45     -25.4845      1.00000
     46     -25.4821      1.00000
     47     -25.4796      1.00000
     48     -25.4781      1.00000
     49     -25.4729      1.00000
     50     -25.4595      1.00000
     51     -25.4581      1.00000
     52     -25.4533      1.00000
     53     -25.4521      1.00000
     54     -25.4476      1.00000
     55     -25.4419      1.00000
     56     -25.4370      1.00000
     57     -25.4358      1.00000
     58     -25.4325      1.00000
     59     -25.4307      1.00000
     60     -25.4264      1.00000
     61     -23.3494      1.00000
     62     -23.3474      1.00000
     63     -23.3467      1.00000
     64     -23.3428      1.00000
     65     -23.3398      1.00000
     66     -23.3202      1.00000
     67     -23.2142      1.00000
     68     -23.2119      1.00000
     69     -23.2112      1.00000
     70     -23.2087      1.00000
     71     -23.2048      1.00000
     72     -23.1964      1.00000
     73     -23.1428      1.00000
     74     -23.1405      1.00000
     75     -23.1391      1.00000
     76     -23.1359      1.00000
     77     -23.1337      1.00000
     78     -23.1306      1.00000
     79     -23.1235      1.00000
     80     -23.1221      1.00000
     81     -23.1209      1.00000
     82     -23.1186      1.00000
     83     -23.1149      1.00000
     84     -23.1110      1.00000
     85     -21.7101      1.00000
     86     -20.0369      1.00000
     87     -20.0176      1.00000
     88     -20.0122      1.00000
     89     -20.0090      1.00000
     90     -19.9992      1.00000
     91     -19.9974      1.00000
     92     -19.9930      1.00000
     93     -19.9858      1.00000
     94     -17.5858      1.00000
     95     -17.5787      1.00000
     96     -17.5742      1.00000
     97     -17.5692      1.00000
     98     -17.5666      1.00000
     99     -17.5530      1.00000
    100     -17.5518      1.00000
    101     -17.5478      1.00000
    102     -17.5241      1.00000
    103     -17.5227      1.00000
    104     -17.5212      1.00000
    105     -17.5206      1.00000
    106     -17.5201      1.00000
    107     -17.5193      1.00000
    108     -17.5166      1.00000
    109     -17.5074      1.00000
    110     -16.5466      1.00000
    111     -15.8738      1.00000
    112     -15.8722      1.00000
    113     -15.8675      1.00000
    114     -15.8517      1.00000
    115     -15.8463      1.00000
    116     -14.4737      1.00000
    117     -14.4593      1.00000
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    120     -14.4437      1.00000
    121     -14.4212      1.00000
    122     -14.4172      1.00000
    123     -14.4096      1.00000
    124     -14.3544      1.00000
    125     -14.3488      1.00000
    126     -14.3465      1.00000
    127     -14.3450      1.00000
    128     -14.3420      1.00000
    129     -14.3409      1.00000
    130     -14.3359      1.00000
    131     -14.3258      1.00000
    132     -14.1337      1.00000
    133     -14.0599      1.00000
    134     -14.0570      1.00000
    135     -14.0497      1.00000
    136     -13.7698      1.00000
    137     -13.7665      1.00000
    138     -13.7651      1.00000
    139     -13.7636      1.00000
    140     -11.9346      1.00000
    141     -11.9231      1.00000
    142     -11.8975      1.00000
    143     -11.8885      1.00000
    144     -11.8662      1.00000
    145     -11.8145      1.00000
    146     -11.8125      1.00000
    147     -11.7812      1.00000
    148     -11.5754      1.00000
    149     -11.5664      1.00000
    150     -11.5634      1.00000
    151     -11.5556      1.00000
    152     -11.5523      1.00000
    153     -11.5483      1.00000
    154     -11.5369      1.00000
    155     -11.5270      1.00000
    156     -11.3876      1.00000
    157     -11.3818      1.00000
    158     -11.3705      1.00000
    159     -11.3120      1.00000
    160     -11.1745      1.00000
    161     -11.1038      1.00000
    162     -11.0870      1.00000
    163     -11.0832      1.00000
    164     -11.0760      1.00000
    165     -11.0670      1.00000
    166     -11.0614      1.00000
    167     -11.0587      1.00000
    168     -10.9053      1.00000
    169     -10.9009      1.00000
    170     -10.8762      1.00000
    171     -10.8415      1.00000
    172     -10.8282      1.00000
    173     -10.8223      1.00000
    174     -10.8157      1.00000
    175     -10.7834      1.00000
    176     -10.7076      1.00000
    177     -10.7066      1.00000
    178     -10.7032      1.00000
    179     -10.7020      1.00000
    180     -10.1178      1.00000
    181     -10.1029      1.00000
    182     -10.0976      1.00000
    183     -10.0968      1.00000
    184     -10.0921      1.00000
    185     -10.0777      1.00000
    186     -10.0747      1.00000
    187     -10.0724      1.00000
    188     -10.0595      1.00000
    189      -9.9893      1.00000
    190      -9.9856      1.00000
    191      -9.9813      1.00000
    192      -9.9397      1.00000
    193      -9.9374      1.00000
    194      -9.8964      1.00000
    195      -9.8783      1.00000
    196      -9.8636      1.00000
    197      -9.8570      1.00000
    198      -9.8539      1.00000
    199      -9.8481      1.00000
    200      -9.8373      1.00000
    201      -9.8348      1.00000
    202      -9.8213      1.00000
    203      -9.8011      1.00000
    204      -9.7974      1.00000
    205      -9.7954      1.00000
    206      -9.7912      1.00000
    207      -9.7882      1.00000
    208      -9.7839      1.00000
    209      -9.7673      1.00000
    210      -9.7631      1.00000
    211      -9.7510      1.00000
    212      -9.6850      1.00000
    213      -9.6789      1.00000
    214      -9.6775      1.00000
    215      -9.6215      1.00000
    216      -9.6155      1.00000
    217      -9.6112      1.00000
    218      -9.5684      1.00000
    219      -9.5388      1.00000
    220      -9.4706      1.00000
    221      -9.4662      1.00000
    222      -9.4635      1.00000
    223      -9.3191      1.00000
    224      -9.3164      1.00000
    225      -9.2801      1.00000
    226      -9.2634      1.00000
    227      -9.2613      1.00000
    228      -9.2434      1.00000
    229      -9.2381      1.00000
    230      -9.2247      1.00000
    231      -9.2183      1.00000
    232      -9.1529      1.00000
    233      -9.1498      1.00000
    234      -9.1307      1.00000
    235      -9.0847      1.00000
    236      -9.0458      1.00000
    237      -9.0438      1.00000
    238      -9.0346      1.00000
    239      -9.0308      1.00000
    240      -9.0232      1.00000
    241      -9.0007      1.00000
    242      -8.8039      1.00000
    243      -8.8018      1.00000
    244      -8.7944      1.00000
    245      -7.6504      1.00000
    246      -7.6332      1.00000
    247      -7.6014      1.00000
    248      -7.5860      1.00000
    249      -7.5378      1.00000
    250      -7.4893      1.00000
    251      -7.4739      1.00000
    252      -7.4454      1.00000
    253      -7.4441      1.00000
    254      -7.4404      1.00000
    255      -7.4385      1.00000
    256      -7.4365      1.00000
    257      -7.4308      1.00000
    258      -7.4278      1.00000
    259      -7.4215      1.00000
    260      -7.4151      1.00000
    261      -7.4036      1.00000
    262      -7.3667      1.00000
    263      -7.3491      1.00000
    264      -7.3328      1.00000
    265      -7.3325      1.00000
    266      -7.3259      1.00000
    267      -7.2900      1.00000
    268      -7.2894      1.00000
    269      -7.2847      1.00000
    270      -7.2724      1.00000
    271      -7.2694      1.00000
    272      -7.2641      1.00000
    273      -7.1601      1.00000
    274      -7.1449      1.00000
    275      -7.1435      1.00000
    276      -7.1413      1.00000
    277      -7.1362      1.00000
    278      -7.1332      1.00000
    279      -6.9767      1.00000
    280      -6.8601      1.00000
    281      -6.8440      1.00000
    282      -6.8432      1.00000
    283      -6.7947      1.00000
    284      -6.7918      1.00000
    285      -6.7815      1.00000
    286      -6.7698      1.00000
    287      -6.7313      1.00000
    288      -6.6818      1.00000
    289      -6.6460      1.00000
    290      -6.5710      1.00000
    291      -6.4885      1.00000
    292      -6.4015      1.00000
    293      -6.3401      1.00000
    294      -6.3221      1.00000
    295      -6.3111      1.00000
    296      -6.3093      1.00000
    297      -6.2984      1.00000
    298      -6.1565      1.00000
    299      -6.0563      1.00000
    300      -6.0113      1.00000
    301      -6.0072      1.00000
    302      -5.9930      1.00000
    303      -5.9843      1.00000
    304      -5.9822      1.00000
    305      -5.9759      1.00000
    306      -5.9735      1.00000
    307      -5.9712      1.00000
    308      -5.9593      1.00000
    309      -5.9409      1.00000
    310      -5.9380      1.00000
    311      -5.9361      1.00000
    312      -5.9352      1.00000
    313      -5.9321      1.00000
    314      -5.9223      1.00000
    315      -5.9177      1.00000
    316      -5.9150      1.00000
    317      -5.9091      1.00000
    318      -5.8775      1.00000
    319      -5.8761      1.00000
    320      -5.8666      1.00000
    321      -5.8617      1.00000
    322      -5.8577      1.00000
    323      -5.8397      1.00000
    324      -5.8312      1.00000
    325      -5.8262      1.00000
    326      -5.8203      1.00000
    327      -5.8131      1.00000
    328      -5.7917      1.00000
    329      -5.7509      1.00000
    330      -5.6510      1.00000
    331      -5.5574      1.00000
    332      -5.5482      1.00000
    333      -5.5421      1.00000
    334      -5.5403      1.00000
    335      -5.5393      1.00000
    336      -5.5378      1.00000
    337      -5.5352      1.00000
    338      -5.5259      1.00000
    339      -5.5184      1.00000
    340      -5.5069      1.00000
    341      -5.5033      1.00000
    342      -5.4815      1.00000
    343      -5.3676      1.00000
    344      -5.3624      1.00000
    345      -5.3513      1.00000
    346      -5.3483      1.00000
    347      -5.3463      1.00000
    348      -5.3315      1.00000
    349      -5.3217      1.00000
    350      -5.2998      1.00000
    351      -5.1999      1.00000
    352      -5.1746      1.00000
    353      -5.1714      1.00000
    354      -4.9769      1.00000
    355      -4.9760      1.00000
    356      -4.9746      1.00000
    357      -4.9389      1.00000
    358      -4.9360      1.00000
    359      -4.9341      1.00000
    360      -4.9316      1.00000
    361      -4.9280      1.00000
    362      -4.8759      1.00000
    363      -4.8713      1.00000
    364      -4.8655      1.00000
    365      -4.7061      1.00000
    366      -4.6190      1.00000
    367      -4.3516      1.00000
    368      -4.3509      1.00000
    369      -4.3485      1.00000
    370      -4.3398      1.00000
    371      -4.3389      1.00000
    372      -4.3375      1.00000
    373      -4.3370      1.00000
    374      -4.3327      1.00000
    375      -4.3248      1.00000
    376      -4.3198      1.00000
    377      -4.0849      1.00000
    378      -3.8635      1.00000
    379      -3.7356      1.00000
    380      -3.7247      1.00000
    381      -3.7233      1.00000
    382      -3.7158      1.00000
    383      -3.6969      1.00000
    384      -3.6919      1.00000
    385      -3.5627      1.00000
    386      -3.4072      1.00000
    387      -3.3252      1.00000
    388      -3.3237      1.00000
    389      -3.3227      1.00000
    390      -3.3203      1.00000
    391      -3.3174      1.00000
    392      -3.3165      1.00000
    393      -3.3120      1.00000
    394      -3.3044      1.00000
    395      -3.2952      1.00000
    396      -3.2913      1.00000
    397      -3.2901      1.00000
    398      -3.2861      1.00000
    399      -3.2799      1.00000
    400      -3.2546      1.00000
    401      -2.6599      1.00000
    402      -2.1983      0.00000
    403      -1.9538      0.00000
    404      -1.9491      0.00000
    405      -1.9434      0.00000
    406      -1.9366      0.00000
    407      -1.9323      0.00000
    408      -1.7198      0.00000
    409      -1.5212      0.00000
    410      -1.5199      0.00000
    411      -1.5193      0.00000
    412      -1.5179      0.00000
    413      -1.5151      0.00000
    414      -1.5145      0.00000
    415      -1.5055      0.00000
    416      -1.5038      0.00000
    417      -1.4991      0.00000
    418      -1.4987      0.00000
    419      -0.8825      0.00000
    420      -0.8816      0.00000
    421      -0.8760      0.00000
    422      -0.8728      0.00000
    423      -0.8509      0.00000
    424      -0.8502      0.00000
    425      -0.8431      0.00000
    426      -0.8239      0.00000
    427      -0.7169      0.00000
    428      -0.7144      0.00000
    429      -0.6988      0.00000
    430      -0.6187      0.00000
    431      -0.5864      0.00000
    432      -0.5777      0.00000
    433      -0.5180      0.00000
    434      -0.4932      0.00000
    435      -0.3430      0.00000
    436       0.0086      0.00000
    437       0.0503      0.00000
    438       0.0937      0.00000
    439       0.1122      0.00000
    440       0.1210      0.00000
    441       0.1445      0.00000
    442       0.1479      0.00000
    443       0.1545      0.00000
    444       0.1624      0.00000
    445       0.1792      0.00000
    446       0.1862      0.00000
    447       0.1947      0.00000
    448       0.2016      0.00000
    449       0.2177      0.00000
    450       0.2454      0.00000
    451       0.3543      0.00000
    452       0.4168      0.00000
    453       0.4193      0.00000
    454       0.4854      0.00000
    455       0.5310      0.00000
    456       0.6868      0.00000
    457       0.6976      0.00000
    458       0.7150      0.00000
    459       0.7243      0.00000
    460       0.7294      0.00000
    461       1.3534      0.00000
    462       1.7232      0.00000
    463       1.9201      0.00000
    464       2.0133      0.00000
    465       2.0524      0.00000
    466       2.0688      0.00000
    467       2.1711      0.00000
    468       2.1786      0.00000
    469       2.2281      0.00000
    470       2.2816      0.00000
    471       2.3447      0.00000
    472       2.4021      0.00000
    473       2.4328      0.00000
    474       2.4541      0.00000
    475       2.4579      0.00000
    476       2.4598      0.00000
    477       2.4748      0.00000
    478       2.5082      0.00000
    479       2.5175      0.00000
    480       2.5212      0.00000
    481       2.5256      0.00000
    482       2.5463      0.00000
    483       2.5692      0.00000
    484       2.5741      0.00000
    485       2.5895      0.00000
    486       2.5956      0.00000
    487       2.6166      0.00000
    488       2.6913      0.00000
    489       2.7298      0.00000
    490       2.7343      0.00000
    491       2.7623      0.00000
    492       2.8425      0.00000
    493       2.8983      0.00000
    494       2.9901      0.00000
    495       3.0222      0.00000
    496       3.0415      0.00000
    497       3.1521      0.00000
    498       3.1595      0.00000
    499       3.1726      0.00000
    500       3.2002      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  -3.999  -0.000   0.001   0.002
 -3.999  -6.799  -0.001   0.003   0.005
 -0.000  -0.001  -0.343  -0.000  -0.001
  0.001   0.003  -0.000  -0.342   0.002
  0.002   0.005  -0.001   0.002  -0.339
 pseudopotential strength for first ion, spin component:           2
 -2.323  -3.999  -0.000   0.001   0.002
 -3.999  -6.799  -0.001   0.003   0.005
 -0.000  -0.001  -0.343  -0.000  -0.001
  0.001   0.003  -0.000  -0.342   0.002
  0.002   0.005  -0.001   0.002  -0.339
 total augmentation occupancy for first ion, spin component:           1
  3.324  -0.563   0.065  -0.227  -0.402
 -0.563   0.109  -0.011   0.039   0.068
  0.065  -0.011   0.009  -0.004  -0.007
 -0.227   0.039  -0.004   0.021   0.025
 -0.402   0.068  -0.007   0.025   0.051
 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        0.631   0.049   0.000   0.680
  2        0.637   0.048   0.000   0.685
  3        0.636   0.049   0.000   0.684
  4        0.632   0.049   0.000   0.680
  5        0.636   0.049   0.000   0.684
  6        0.632   0.049   0.000   0.680
  7        0.632   0.049   0.000   0.681
  8        0.636   0.049   0.000   0.684
  9        0.632   0.049   0.000   0.681
 10        0.636   0.049   0.000   0.684
 11        0.632   0.049   0.000   0.681
 12        0.635   0.049   0.000   0.684
 13        0.636   0.049   0.000   0.684
 14        0.632   0.049   0.000   0.681
 15        0.634   0.049   0.000   0.682
 16        0.634   0.049   0.000   0.682
 17        0.634   0.049   0.000   0.683
 18        0.633   0.049   0.000   0.682
 19        0.635   0.049   0.000   0.684
 20        0.632   0.049   0.000   0.681
 21        0.633   0.049   0.000   0.682
 22        0.634   0.049   0.000   0.682
 23        0.634   0.049   0.000   0.682
 24        0.634   0.049   0.000   0.682
 25        0.616   0.116   0.000   0.732
 26        0.337   6.300   5.874  12.511
 27        0.344   6.321   5.849  12.514
 28        0.331   6.309   5.818  12.458
 29        0.357   6.224   5.971  12.552
 30        0.332   6.310   5.818  12.460
 31        0.358   6.225   5.975  12.557
 32        0.332   6.309   5.819  12.460
 33        0.357   6.225   5.970  12.552
 34        0.332   6.310   5.818  12.460
 35        0.357   6.225   5.974  12.556
 36        0.332   6.309   5.819  12.461
 37        0.357   6.225   5.970  12.553
 38        0.866   1.712   0.000   2.579
 39        0.866   1.710   0.000   2.576
 40        0.867   1.711   0.000   2.578
 41        0.867   1.711   0.000   2.578
 42        0.864   1.703   0.000   2.567
 43        0.864   1.702   0.000   2.567
 44        0.864   1.702   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   1.703   0.000   2.567
 48        0.865   1.704   0.000   2.569
 49        0.865   1.704   0.000   2.569
 50        0.864   1.703   0.000   2.567
 51        0.864   1.703   0.000   2.568
 52        0.864   1.703   0.000   2.567
 53        0.864   1.703   0.000   2.567
 54        0.865   1.704   0.000   2.569
 55        0.865   1.705   0.000   2.570
 56        0.865   1.705   0.000   2.570
 57        0.865   1.705   0.000   2.570
 58        0.865   1.705   0.000   2.569
 59        0.865   1.704   0.000   2.569
 60        0.864   1.703   0.000   2.567
 61        0.864   1.703   0.000   2.567
 62        0.867   1.792   0.000   2.659
 63        0.867   1.791   0.000   2.657
 64        0.866   1.791   0.000   2.657
 65        0.866   1.791   0.000   2.657
 66        0.865   1.788   0.000   2.653
 67        0.865   1.787   0.000   2.652
 68        0.865   1.787   0.000   2.652
 69        0.865   1.788   0.000   2.653
 70        0.866   1.788   0.000   2.654
 71        0.866   1.788   0.000   2.653
 72        0.866   1.789   0.000   2.655
 73        0.866   1.791   0.000   2.657
 74        0.865   1.787   0.000   2.653
 75        0.866   1.788   0.000   2.654
 76        0.866   1.787   0.000   2.653
 77        0.865   1.788   0.000   2.653
 78        0.866   1.789   0.000   2.655
 79        0.866   1.791   0.000   2.657
 80        0.867   1.792   0.000   2.659
 81        0.867   1.791   0.000   2.657
 82        0.866   1.790   0.000   2.656
 83        0.866   1.789   0.000   2.655
 84        0.865   1.788   0.000   2.653
 85        0.866   1.787   0.000   2.653
 86        0.876   1.760   0.000   2.635
 87        0.875   1.763   0.000   2.638
 88        0.875   1.763   0.000   2.638
 89        0.875   1.760   0.000   2.635
 90        0.875   1.762   0.000   2.637
 91        0.875   1.759   0.000   2.634
 92        0.875   1.759   0.000   2.634
 93        0.875   1.762   0.000   2.636
 94        0.875   1.759   0.000   2.635
 95        0.875   1.762   0.000   2.636
 96        0.876   1.761   0.000   2.636
 97        0.875   1.763   0.000   2.639
 98        0.875   1.761   0.000   2.636
 99        0.875   1.760   0.000   2.635
100        0.875   1.760   0.000   2.635
101        0.875   1.760   0.000   2.635
102        0.875   1.761   0.000   2.636
103        0.875   1.762   0.000   2.637
104        0.876   1.765   0.000   2.641
105        0.876   1.762   0.000   2.638
106        0.875   1.761   0.000   2.636
107        0.875   1.761   0.000   2.636
108        0.875   1.760   0.000   2.635
109        0.875   1.760   0.000   2.635
110        1.609   3.468   0.000   5.077
111        1.603   3.488   0.000   5.092
112        1.604   3.486   0.000   5.090
113        1.603   3.490   0.000   5.093
114        1.604   3.487   0.000   5.090
115        1.603   3.490   0.000   5.093
116        1.579   3.542   0.000   5.121
117        1.576   3.546   0.000   5.122
118        1.578   3.546   0.000   5.123
119        1.576   3.546   0.000   5.122
120        1.577   3.542   0.000   5.118
121        1.573   3.547   0.000   5.119
122        1.577   3.542   0.000   5.118
123        1.573   3.547   0.000   5.119
124        1.577   3.542   0.000   5.119
125        1.573   3.547   0.000   5.119
126        1.577   3.543   0.000   5.119
127        1.573   3.547   0.000   5.120
128        1.573   3.547   0.000   5.119
129        1.577   3.542   0.000   5.119
130        1.577   3.542   0.000   5.119
131        1.573   3.546   0.000   5.119
132        1.577   3.543   0.000   5.120
133        1.573   3.547   0.000   5.120
134        1.577   3.543   0.000   5.120
135        1.573   3.548   0.000   5.121
136        1.573   3.547   0.000   5.120
137        1.577   3.543   0.000   5.120
138        1.577   3.542   0.000   5.119
139        1.573   3.546   0.000   5.119
140        1.577   3.546   0.000   5.122
141        1.575   3.546   0.000   5.121
142        1.577   3.544   0.000   5.121
143        1.576   3.543   0.000   5.119
144        1.573   3.546   0.000   5.119
145        1.577   3.543   0.000   5.119
146        1.573   3.546   0.000   5.119
147        1.577   3.542   0.000   5.119
148        1.577   3.542   0.000   5.118
149        1.573   3.547   0.000   5.119
150        1.577   3.542   0.000   5.119
151        1.572   3.548   0.000   5.121
152        1.573   3.547   0.000   5.119
153        1.577   3.541   0.000   5.118
154        1.577   3.542   0.000   5.119
155        1.573   3.547   0.000   5.119
156        1.577   3.543   0.000   5.120
157        1.573   3.547   0.000   5.120
158        1.577   3.542   0.000   5.119
159        1.573   3.548   0.000   5.120
160        1.573   3.547   0.000   5.120
161        1.577   3.543   0.000   5.120
162        1.577   3.542   0.000   5.119
163        1.573   3.547   0.000   5.119
164        1.578   3.466   0.000   5.044
------------------------------------------------
tot      169.303 397.211  70.675 637.189
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000  -0.000   0.000   0.000
  2        0.000  -0.000   0.000   0.000
  3        0.000  -0.000   0.000   0.000
  4        0.000  -0.000   0.000   0.000
  5        0.000  -0.000   0.000   0.000
  6        0.000  -0.000   0.000   0.000
  7        0.000  -0.000   0.000   0.000
  8        0.000  -0.000   0.000   0.000
  9        0.000  -0.000   0.000   0.000
 10        0.000  -0.000   0.000   0.000
 11        0.000  -0.000   0.000   0.000
 12        0.000  -0.000   0.000   0.000
 13        0.000  -0.000   0.000   0.000
 14        0.000  -0.000   0.000   0.000
 15        0.000  -0.000   0.000   0.000
 16        0.000  -0.000   0.000   0.000
 17        0.000  -0.000   0.000   0.000
 18        0.000  -0.000   0.000   0.000
 19        0.000  -0.000   0.000   0.000
 20        0.000  -0.000   0.000   0.000
 21        0.000  -0.000   0.000   0.000
 22        0.000  -0.000   0.000   0.000
 23        0.000  -0.000   0.000   0.000
 24        0.000  -0.000   0.000   0.000
 25       -0.000   0.000   0.000  -0.000
 26       -0.000  -0.000  -0.046  -0.047
 27        0.001   0.000   0.041   0.042
 28        0.003   0.007   1.232   1.241
 29        0.006   0.008   1.295   1.308
 30        0.003   0.007   1.231   1.241
 31        0.006   0.008   1.290   1.303
 32        0.003   0.007   1.231   1.241
 33        0.006   0.008   1.297   1.311
 34        0.003   0.007   1.231   1.241
 35        0.006   0.008   1.291   1.304
 36        0.003   0.007   1.231   1.240
 37        0.006   0.008   1.297   1.311
 38        0.000  -0.000   0.000  -0.000
 39       -0.000   0.000   0.000   0.000
 40       -0.000  -0.000   0.000  -0.000
 41       -0.000  -0.001   0.000  -0.001
 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       -0.001  -0.007   0.000  -0.008
 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   0.002   0.000   0.002
 86       -0.000  -0.004   0.000  -0.004
 87       -0.000  -0.004   0.000  -0.004
 88       -0.000  -0.004   0.000  -0.005
 89       -0.000  -0.004   0.000  -0.004
 90       -0.000  -0.006   0.000  -0.007
 91       -0.000  -0.006   0.000  -0.006
 92       -0.000  -0.006   0.000  -0.006
 93       -0.000  -0.006   0.000  -0.007
 94       -0.000  -0.006   0.000  -0.006
 95       -0.000  -0.006   0.000  -0.007
 96       -0.000  -0.004   0.000  -0.004
 97       -0.000  -0.004   0.000  -0.004
 98       -0.000  -0.006   0.000  -0.007
 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  -0.004   0.000  -0.004
103       -0.000  -0.004   0.000  -0.004
104       -0.000  -0.004   0.000  -0.004
105       -0.000  -0.004   0.000  -0.004
106       -0.000  -0.004   0.000  -0.004
107       -0.000  -0.004   0.000  -0.004
108       -0.000  -0.006   0.000  -0.006
109       -0.000  -0.006   0.000  -0.006
110       -0.000  -0.019   0.000  -0.020
111        0.002   0.111   0.000   0.113
112        0.002   0.116   0.000   0.118
113        0.002   0.108   0.000   0.111
114        0.002   0.115   0.000   0.117
115        0.002   0.108   0.000   0.110
116       -0.000  -0.001   0.000  -0.001
117        0.000   0.003   0.000   0.003
118        0.000   0.002   0.000   0.002
119       -0.000  -0.001   0.000  -0.001
120        0.000   0.027   0.000   0.027
121        0.001   0.025   0.000   0.026
122        0.000   0.027   0.000   0.027
123        0.001   0.025   0.000   0.026
124        0.000   0.026   0.000   0.026
125        0.001   0.025   0.000   0.026
126        0.000   0.027   0.000   0.027
127        0.001   0.026   0.000   0.026
128        0.001   0.026   0.000   0.026
129        0.000   0.026   0.000   0.026
130        0.000   0.025   0.000   0.026
131        0.001   0.026   0.000   0.027
132        0.000   0.026   0.000   0.026
133        0.001   0.026   0.000   0.027
134        0.000   0.027   0.000   0.027
135        0.001   0.026   0.000   0.027
136        0.001   0.026   0.000   0.027
137        0.000   0.026   0.000   0.026
138        0.000   0.025   0.000   0.026
139        0.001   0.026   0.000   0.027
140        0.000  -0.002   0.000  -0.002
141       -0.000   0.003   0.000   0.003
142       -0.000   0.002   0.000   0.002
143        0.000   0.000   0.000   0.000
144        0.001   0.026   0.000   0.027
145        0.000   0.025   0.000   0.026
146        0.001   0.026   0.000   0.027
147        0.000   0.025   0.000   0.026
148        0.000   0.026   0.000   0.027
149        0.001   0.025   0.000   0.026
150        0.000   0.027   0.000   0.027
151        0.001   0.025   0.000   0.026
152        0.001   0.025   0.000   0.026
153        0.000   0.026   0.000   0.027
154        0.000   0.026   0.000   0.026
155        0.001   0.025   0.000   0.026
156        0.000   0.026   0.000   0.026
157        0.001   0.026   0.000   0.027
158        0.000   0.027   0.000   0.027
159        0.001   0.025   0.000   0.026
160        0.001   0.026   0.000   0.027
161        0.000   0.026   0.000   0.026
162        0.000   0.026   0.000   0.026
163        0.001   0.025   0.000   0.026
164        0.000   0.023   0.000   0.024
------------------------------------------------
tot        0.051   1.465  12.621  14.137
 
    FORLOC:  cpu time    0.1858: real time    0.1860
    FORNL :  cpu time    7.5283: real time    7.5447
    STRESS:  cpu time    9.2493: real time    9.2559
    FORCOR:  cpu time    0.8671: real time    0.8691
    OFIELD:  cpu time    0.0023: real time    0.0024

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)  -10.82158

 E6    (eV) :    -7.3254
 E8    (eV) :    -3.4962
 % E8        : 32.31
    FORVDW:  cpu time    1.4177: real time    1.4183

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   731.61454   731.61454   731.61454
  Ewald   11165.86246 11009.65525 10841.74234   -77.39546  -491.44058  -123.68494
  Hartree 27910.62148 28051.53181 27820.10510   -76.45950  -486.65418  -123.77681
  E(xc)   -3632.20287 -3633.18968 -3632.82007     0.04797     0.08674     0.13105
  Local  -50406.41618-50433.31079-50022.04965   153.89277   980.67664   245.78563
  n-local -1293.63936 -1300.38333 -1301.98633    -0.26137    -0.72354    -0.63193
  augment  1110.50882  1125.70463  1126.88474     0.40893     0.36323     1.57939
  Kinetic 14421.73900 14456.12935 14444.58405    -0.25759    -2.91463     0.59723
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.23892    -5.31404    -5.31231     0.00107     0.02814    -0.00665
  -------------------------------------------------------------------------------------
  Total       2.84896     2.43773     2.76241    -0.02320    -0.57818    -0.00702
  in kB       0.94231     0.80629     0.91368    -0.00767    -0.19124    -0.00232
  external pressure =        0.89 kB  Pullay stress =        0.00 kB


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

  length of vectors
    18.984500000 18.996800000 18.998700000     0.074507457  0.064483574  0.064474526


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.670E+02 0.321E+02 -.294E+02   0.722E+02 -.330E+02 0.323E+02   -.522E+01 0.850E+00 -.295E+01
   0.737E+02 -.321E+02 0.303E+02   -.789E+02 0.329E+02 -.332E+02   0.520E+01 -.816E+00 0.289E+01
   0.742E+02 0.391E+02 -.201E+02   -.794E+02 -.422E+02 0.199E+02   0.520E+01 0.302E+01 0.208E+00
   -.674E+02 -.384E+02 0.201E+02   0.726E+02 0.414E+02 -.199E+02   -.524E+01 -.303E+01 -.197E+00
   0.795E+01 0.399E+01 0.877E+02   -.980E+01 -.507E+01 -.933E+02   0.185E+01 0.108E+01 0.562E+01
   -.598E+01 -.323E+01 -.801E+02   0.783E+01 0.429E+01 0.857E+02   -.185E+01 -.106E+01 -.567E+01
   -.600E+01 -.744E+02 -.298E+02   0.784E+01 0.794E+02 0.327E+02   -.185E+01 -.498E+01 -.289E+01
   0.792E+01 0.814E+02 0.331E+02   -.977E+01 -.864E+02 -.360E+02   0.185E+01 0.494E+01 0.289E+01
   -.627E+02 0.416E+02 -.293E+02   0.661E+02 -.457E+02 0.322E+02   -.337E+01 0.410E+01 -.291E+01
   0.656E+02 -.472E+02 0.337E+02   -.689E+02 0.512E+02 -.365E+02   0.336E+01 -.408E+01 0.287E+01
   -.682E+02 0.384E+02 -.216E+02   0.734E+02 -.414E+02 0.215E+02   -.524E+01 0.302E+01 0.129E+00
   0.739E+02 -.388E+02 0.209E+02   -.791E+02 0.418E+02 -.208E+02   0.521E+01 -.302E+01 -.787E-01
   0.656E+02 0.475E+02 -.333E+02   -.689E+02 -.516E+02 0.362E+02   0.336E+01 0.407E+01 -.288E+01
   -.627E+02 -.415E+02 0.294E+02   0.661E+02 0.456E+02 -.323E+02   -.337E+01 -.411E+01 0.290E+01
   0.514E+01 -.774E+02 -.328E+02   -.702E+01 0.824E+02 0.357E+02   0.188E+01 -.497E+01 -.286E+01
   -.859E+01 0.783E+02 0.300E+02   0.104E+02 -.833E+02 -.329E+02   -.183E+01 0.496E+01 0.292E+01
   -.214E+01 -.851E+01 0.852E+02   0.214E+01 0.106E+02 -.909E+02   -.274E-02 -.213E+01 0.564E+01
   -.253E+01 0.748E+01 -.844E+02   0.249E+01 -.963E+01 0.901E+02   0.464E-01 0.216E+01 -.564E+01
   0.741E+02 0.325E+02 -.296E+02   -.793E+02 -.334E+02 0.325E+02   0.523E+01 0.904E+00 -.287E+01
   -.683E+02 -.330E+02 0.287E+02   0.735E+02 0.339E+02 -.316E+02   -.525E+01 -.867E+00 0.289E+01
   -.234E+01 -.820E+02 -.214E+02   0.230E+01 0.880E+02 0.212E+02   0.388E-01 -.604E+01 0.135E+00
   -.233E+01 0.830E+02 0.206E+02   0.231E+01 -.890E+02 -.204E+02   0.271E-01 0.603E+01 -.119E+00
   -.854E+01 0.208E+01 0.838E+02   0.104E+02 -.316E+01 -.894E+02   -.182E+01 0.109E+01 0.565E+01
   0.515E+01 -.513E+01 -.839E+02   -.702E+01 0.617E+01 0.895E+02   0.188E+01 -.104E+01 -.564E+01
   0.111E+03 -.328E+02 -.958E+02   -.113E+03 0.348E+02 0.104E+03   0.181E+01 -.199E+01 -.768E+01
   -.892E+03 -.222E+02 -.503E+02   0.893E+03 0.221E+02 0.498E+02   -.127E+01 0.108E+00 0.543E+00
   0.868E+03 0.329E+02 0.783E+02   -.870E+03 -.326E+02 -.775E+02   0.211E+01 -.304E+00 -.809E+00
   -.148E+02 -.505E+03 -.714E+03   0.148E+02 0.505E+03 0.714E+03   0.789E-02 -.220E+00 -.312E+00
   -.149E+02 0.668E+03 0.945E+03   0.148E+02 -.665E+03 -.941E+03   0.779E-01 -.290E+01 -.411E+01
   -.442E+03 0.246E+03 -.702E+03   0.442E+03 -.246E+03 0.702E+03   -.184E+00 0.142E+00 -.379E+00
   0.576E+03 -.342E+03 0.955E+03   -.573E+03 0.340E+03 -.951E+03   -.242E+01 0.149E+01 -.413E+01
   -.453E+03 0.758E+03 -.999E+01   0.453E+03 -.758E+03 0.998E+01   -.171E+00 0.289E+00 0.782E-02
   0.565E+03 -.100E+04 -.868E+01   -.562E+03 0.998E+03 0.864E+01   -.248E+01 0.440E+01 0.407E-01
   -.442E+03 -.744E+03 -.285E+01   0.442E+03 0.744E+03 0.284E+01   -.199E+00 -.384E+00 0.348E-02
   0.577E+03 0.101E+04 -.277E+01   -.574E+03 -.101E+04 0.275E+01   -.246E+01 -.437E+01 0.161E-01
   -.451E+03 -.264E+03 0.713E+03   0.451E+03 0.265E+03 -.713E+03   -.175E+00 -.863E-01 0.266E+00
   0.563E+03 0.327E+03 -.949E+03   -.561E+03 -.326E+03 0.945E+03   -.250E+01 -.143E+01 0.416E+01
   0.855E+01 0.210E+02 0.259E+03   -.809E+01 -.195E+02 -.264E+03   -.496E+00 -.145E+01 0.559E+01
   0.118E+02 -.222E+02 -.260E+03   -.121E+02 0.208E+02 0.266E+03   0.311E+00 0.140E+01 -.563E+01
   0.974E+01 -.240E+03 -.107E+03   -.986E+01 0.245E+03 0.107E+03   0.135E+00 -.575E+01 -.560E+00
   0.811E+01 0.239E+03 0.105E+03   -.787E+01 -.245E+03 -.105E+03   -.251E+00 0.579E+01 0.468E+00
   -.219E+03 0.111E+03 -.538E+02   0.223E+03 -.115E+03 0.563E+02   -.376E+01 0.359E+01 -.251E+01
   0.214E+03 -.901E+02 0.874E+02   -.217E+03 0.936E+02 -.899E+02   0.376E+01 -.359E+01 0.256E+01
   0.214E+03 0.112E+03 -.560E+02   -.217E+03 -.116E+03 0.585E+02   0.376E+01 0.361E+01 -.254E+01
   -.219E+03 -.878E+02 0.871E+02   0.223E+03 0.913E+02 -.897E+02   -.376E+01 -.356E+01 0.255E+01
   -.104E+02 -.247E+03 -.513E+02   0.916E+01 0.252E+03 0.538E+02   0.123E+01 -.505E+01 -.252E+01
   0.300E+02 0.231E+03 0.913E+02   -.288E+02 -.236E+03 -.938E+02   -.122E+01 0.505E+01 0.254E+01
   0.203E+03 0.940E+02 -.109E+03   -.208E+03 -.968E+02 0.109E+03   0.502E+01 0.286E+01 -.565E+00
   -.188E+03 -.124E+03 0.105E+03   0.193E+03 0.127E+03 -.106E+03   -.500E+01 -.289E+01 0.567E+00
   0.303E+02 0.880E+01 0.248E+03   -.291E+02 -.952E+01 -.254E+03   -.122E+01 0.713E+00 0.560E+01
   -.106E+02 0.345E+02 -.250E+03   0.936E+01 -.338E+02 0.255E+03   0.123E+01 -.687E+00 -.559E+01
   -.140E+02 -.291E+02 0.249E+03   0.127E+02 0.284E+02 -.254E+03   0.123E+01 0.684E+00 0.562E+01
   0.275E+02 -.457E+01 -.249E+03   -.263E+02 0.530E+01 0.255E+03   -.120E+01 -.715E+00 -.560E+01
   0.205E+03 0.130E+03 -.501E+02   -.210E+03 -.131E+03 0.526E+02   0.505E+01 0.147E+01 -.253E+01
   -.185E+03 -.144E+03 0.842E+02   0.190E+03 0.145E+03 -.867E+02   -.497E+01 -.146E+01 0.252E+01
   -.189E+03 0.140E+03 -.801E+02   0.194E+03 -.141E+03 0.826E+02   -.503E+01 0.150E+01 -.252E+01
   0.203E+03 -.133E+03 0.512E+02   -.208E+03 0.135E+03 -.537E+02   0.501E+01 -.148E+01 0.248E+01
   -.185E+03 0.128E+03 -.107E+03   0.190E+03 -.130E+03 0.108E+03   -.498E+01 0.288E+01 -.530E+00
   0.205E+03 -.907E+02 0.105E+03   -.210E+03 0.935E+02 -.106E+03   0.502E+01 -.286E+01 0.530E+00
   0.274E+02 -.233E+03 -.879E+02   -.262E+02 0.238E+03 0.904E+02   -.121E+01 -.504E+01 -.255E+01
   -.141E+02 0.244E+03 0.558E+02   0.129E+02 -.249E+03 -.583E+02   0.121E+01 0.507E+01 0.252E+01
   0.567E+01 0.832E+02 0.699E+02   -.554E+01 -.831E+02 -.708E+02   -.129E+00 -.102E+00 0.931E+00
   0.110E+02 -.853E+02 -.696E+02   -.109E+02 0.852E+02 0.705E+02   -.635E-01 0.114E+00 -.912E+00
   0.895E+01 -.375E+02 -.103E+03   -.889E+01 0.385E+02 0.104E+03   -.669E-01 -.938E+00 -.208E+00
   0.677E+01 0.383E+02 0.101E+03   -.667E+01 -.393E+02 -.101E+03   -.105E+00 0.968E+00 0.221E+00
   -.100E+03 -.267E+02 0.296E+02   0.101E+03 0.262E+02 -.292E+02   -.693E+00 0.486E+00 -.404E+00
   0.984E+02 0.321E+02 -.119E+02   -.991E+02 -.316E+02 0.116E+02   0.719E+00 -.548E+00 0.343E+00
   0.985E+02 -.221E+02 0.260E+02   -.992E+02 0.216E+02 -.256E+02   0.722E+00 0.507E+00 -.406E+00
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 -----------------------------------------------------------------------------------------------
   0.274E+02 0.300E+01 -.125E+02   -.216E-11 0.152E-11 -.586E-13   -.274E+02 -.300E+01 0.125E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.12818      6.48313      3.59648        -0.003803     -0.000687     -0.001019
     -2.18339      4.47189     11.90419         0.007498      0.000245     -0.000370
     -2.17790      9.72402      8.17542         0.006375      0.000274     -0.002631
      2.13891      1.22762      7.32523        -0.004423     -0.002302      0.001170
      2.78292     12.58274      0.08092         0.000461      0.001297      0.004801
     -2.82932     -1.63172     15.41459        -0.002315     -0.000255     -0.006308
     -2.82904     15.07329      3.60767        -0.001668     -0.005557     -0.001859
      2.78382     -4.12571     11.88885         0.001256      0.003132      0.002463
      4.93712     11.33852      3.60573        -0.004440      0.002953     -0.003631
     -4.98268     -0.38128     11.89085         0.001836     -0.004177      0.001947
      2.13497      9.72822      8.20038        -0.002410      0.005901     -0.000943
     -2.17439      1.22464      7.28144         0.004674     -0.003825     -0.000499
     -4.98268     11.33438      3.60835         0.001642      0.003110     -0.003601
      4.93780     -0.38768     11.89053        -0.005211     -0.004538      0.001454
      2.77984     15.07836      3.59708         0.000692     -0.003945     -0.000959
     -2.83196     -4.11842     11.88478        -0.002083      0.003460      0.004432
     -0.01485      7.71488      0.05384         0.000738     -0.002540      0.005049
     -0.03822      3.23540     15.43283         0.000373      0.004303     -0.004704
     -2.18366      6.46485      3.56393         0.000920      0.001553     -0.006009
      2.12941      4.48196     11.91532        -0.002054      0.002000      0.007579
     -0.03038     13.46333      8.20197         0.000177     -0.005338      0.002786
     -0.02083     -2.51141      7.29252         0.000213      0.006972     -0.001005
     -2.83349     12.57881      0.08342        -0.002114      0.002759      0.004127
      2.77928     -1.64119     15.41328         0.000200      0.001194     -0.004537
     -3.24016      5.81579      8.98719         0.009523     -0.020415      0.018634
      1.10118      5.50293      7.83477         0.003992     -0.007895     -0.001477
     -1.16212      5.44504      7.63778        -0.000113      0.011786      0.008449
      9.47261      0.68362      0.96597         0.002701      0.001301      0.001436
     -9.52959     10.30054     14.57689         0.002451      0.000507     -0.000213
      5.31907      7.87672      0.97041        -0.000035      0.000720     -0.002856
     -5.33896      3.05907     14.57668        -0.002943      0.000267     -0.004451
      5.31402     12.66855      7.74509        -0.000082     -0.000350      0.000814
     13.65448     -1.76527      7.74304         0.001489      0.000622      0.001377
      5.32264     -1.71497      7.75032        -0.000318     -0.001535     -0.001880
     -5.33644     12.71771      7.74901        -0.003540     -0.004136     -0.001867
      5.30770      3.07636     14.52153         0.000413      0.002496     -0.001483
     13.65299      7.88922      0.91483         0.003574      0.001077      0.002042
     -0.05116      5.99874      5.13245        -0.011356     -0.005830      0.008188
     -0.01051      4.96033     10.35280         0.004691      0.004550     -0.008873
     -0.01826      8.10070      8.11458         0.007001     -0.007514     -0.003504
     -0.02665      2.85011      7.37253        -0.002354      0.003617     -0.002230
      1.78645     14.88681      1.09336        -0.001915     -0.003335     -0.000846
     -1.83728     -3.93262     14.40044         0.000635     -0.004074      0.006255
     -1.83764     14.88649      1.09946         0.002663      0.007999     -0.003037
      1.78667     -3.93846     14.39853        -0.004410     -0.000786      0.001748
      4.27757     10.57055      1.09871         0.001538     -0.008009      0.000036
     -4.32141      0.38324     14.40024        -0.002340      0.006354      0.003230
      2.46530     12.40614      8.13041         0.008144      0.001744      0.000631
     -2.50706     -1.45617      7.35811        -0.000595     -0.003423      0.000475
     -4.32077     13.44448      5.16791         0.001221      0.006586      0.002606
      4.28072     -2.49494     10.33180         0.001360      0.003227     -0.006478
      4.27607     13.44529      5.16192         0.001671     -0.001173      0.013433
     -4.31890     -2.48976     10.32774        -0.000700      0.004694     -0.003298
      2.47069      7.42794      1.08588         0.003922     -0.003783      0.000923
     -2.51792      3.52676     14.41286        -0.008714      0.000188     -0.004963
     -2.50729      7.42794      1.06660        -0.004364     -0.005677      0.003109
      2.45897      3.52272     14.41114         0.006201      0.000725      0.002227
     -2.51356     12.40677      8.13209        -0.002032     -0.002339     -0.001988
      2.47261     -1.45298      7.36981         0.004201     -0.001654     -0.000387
     -4.32205     10.56786      1.09626        -0.000567      0.001989      0.002820
      4.27408      0.37943     14.39351         0.002338      0.014078      0.000574
     -0.03024      6.40479      3.71051         0.004803     -0.003941      0.000223
     -0.02691      4.55292     11.77577         0.005977      0.003967     -0.000849
     -0.02213      9.57742      8.21182        -0.002129     -0.003420     -0.001833
     -0.01903      1.37349      7.28297        -0.002262      0.004874      0.000345
      2.71339     13.94241      1.75954        -0.005986      0.004281     -0.008610
     -2.76034     -2.98740     13.72897         0.005442     -0.004627      0.004565
     -2.76064     13.93817      1.76631         0.004493      0.001166     -0.003446
      2.71351     -2.99563     13.73010        -0.002789     -0.006035     -0.001417
      3.92310     11.84605      1.76303        -0.000457     -0.005055     -0.004533
     -3.96713     -0.88959     13.73020        -0.000139      0.002517      0.004806
      1.18402     11.67205      8.22279         0.004255     -0.003659      0.001452
     -1.22801     -0.71907      7.26884        -0.011569     -0.000598      0.001029
     -3.96696     13.23783      3.74411         0.000778      0.003577      0.003657
      3.92448     -2.29433     11.75533        -0.001888     -0.005132     -0.009059
      3.92181     13.24496      3.73745        -0.001396     -0.001622     -0.002422
     -3.96744     -2.28433     11.75211         0.001765     -0.005102     -0.007528
      1.18804      7.09976      1.74458         0.002246      0.000134      0.000777
     -1.23950      3.85678     13.74740        -0.009339     -0.001546      0.003105
     -1.22970      7.09583      1.73047        -0.008948     -0.000230      0.002155
      1.17731      3.85550     13.75269         0.004491      0.000166      0.004269
     -1.23439     11.66869      8.21875        -0.012540      0.004063      0.000956
      1.19086     -0.71844      7.28251         0.004921      0.004135      0.000526
     -3.96867     11.84048      1.76763         0.000837     -0.007311     -0.008542
      3.92108     -0.89779     13.73110        -0.001432     -0.000336      0.002595
      1.18863      6.63694      3.06637         0.007578      0.001413      0.002567
     -1.24125      4.32086     12.42791        -0.011124     -0.000670     -0.010651
     -1.23675     10.27028      8.21021        -0.010171     -0.006763     -0.004261
      1.19644      0.68183      7.29092         0.007416      0.005066     -0.003000
      3.11736     12.77744      1.09853        -0.008332     -0.004723     -0.016992
     -3.16201     -1.82263     14.39463         0.002090      0.002932      0.010471
     -3.16184     14.17591      3.08675         0.001262      0.009306      0.004859
      3.11809     -3.23110     12.41153        -0.006943     -0.010219     -0.005722
      4.33003     12.07671      3.08241         0.003951     -0.011447      0.006691
     -4.37387     -1.11896     12.41093        -0.007181      0.014428     -0.009367
      1.19122     10.27210      8.22322         0.015623     -0.001472     -0.000074
     -1.23225      0.67903      7.26653        -0.017932      0.006453     -0.000026
     -4.37415     12.07125      3.08674        -0.007386     -0.012288      0.011023
      4.33035     -1.12686     12.41204         0.007156      0.013802     -0.007872
      3.11635     14.18126      3.07910        -0.005538      0.010606      0.013484
     -3.16270     -3.22302     12.40941         0.006993     -0.011186     -0.006749
     -0.01730      7.33007      1.07270         0.003214      0.005305     -0.017147
     -0.03208      3.62317     14.41502        -0.001145     -0.007707      0.017566
     -1.23966      6.62753      3.04704        -0.012305      0.000249     -0.003389
      1.18510      4.32511     12.43506         0.015646     -0.000518     -0.008853
     -0.02562     12.37438      8.22504         0.002463      0.018383     -0.006083
     -0.01804     -1.42242      7.27167         0.004699     -0.021684      0.001992
     -3.16365     12.77356      1.10292         0.006138      0.000971     -0.012423
      3.11595     -1.83064     14.39491        -0.005234      0.005583      0.008703
      3.35230      5.37848      7.38074        -0.000555      0.007475     -0.006805
      9.49803      2.03149      2.87167         0.000508      0.000875      0.000726
      6.48965      7.20935      2.87160         0.003266      0.000970     -0.000677
    -12.48974     10.65189      7.75966        -0.000844     -0.001888      0.000804
      6.49358      0.30049      7.75694         0.001395      0.000081      0.000085
      6.48219      3.76698     12.62254        -0.003273      0.002010     -0.002405
      1.04798      5.90573      5.76132        -0.001128     -0.005382      0.001860
     -1.11802      5.07115      9.72651         0.004680      0.008279      0.002621
      1.08232      3.45573      7.53539        -0.002290      0.000663     -0.001233
     -1.13445      7.49807      7.95290         0.000519      0.002058     -0.004950
      8.04924      1.83955      0.07770        -0.000767      0.001463      0.000292
     -8.11173      9.11892     15.40809         0.001943      0.001169      0.002900
      8.04933     -0.53903      1.76026        -0.000515      0.000677      0.000605
     -8.11177     11.47779     13.73946         0.002382      0.002358      0.001411
      4.96794      9.72174      1.76187        -0.002018      0.000451     -0.001908
     -5.01683      1.24609     13.73899         0.000674     -0.003954      0.000203
      3.54470     11.72011      8.07526        -0.001737      0.003198      0.002097
     -3.59981     -0.77337      7.41620         0.002910     -0.002585     -0.001209
     -5.01709     12.53408      5.76041        -0.001807     -0.001146     -0.002238
      4.97201     -1.58650      9.75400        -0.001240     -0.002052     -0.001591
    -13.38123     12.90659      9.74932         0.000200     -0.001913      0.000376
     13.33968     -1.94672      5.75485        -0.001044     -0.004081     -0.000790
      7.03026      8.53970      0.08816         0.001510      0.001827     -0.001558
     -7.06586      2.41950     15.40005         0.000977     -0.001009      0.003364
      3.53631      3.70101     13.74326        -0.001822      0.002467      0.005396
     -3.59850      7.25255      1.73183         0.000697     -0.000727     -0.002071
     -7.06547     13.70991      7.42488         0.000158      0.002956     -0.001341
      7.03490     -2.76700      8.07873        -0.000860     -0.000620     -0.000878
    -13.38773      4.88591     15.41721         0.002607      0.000227     -0.002033
     13.33883      6.07559      0.08017        -0.002544      0.001056     -0.000787
      1.11343      7.50008      8.16376        -0.000640      0.001292      0.003662
     -1.16347      3.45005      7.30813         0.000544      0.002215      0.004309
      1.14078      5.14848      9.81305         0.006208     -0.003839     -0.000571
     -1.21024      5.79086      5.66447        -0.003248      0.004248      0.000919
    -10.94151     11.48167     13.74276         0.000872      0.000102      0.000474
     10.89943     -0.53949      1.75514        -0.001967      0.000317      0.001615
    -10.94176      9.12108     15.41263         0.001189     -0.000015      0.000178
     10.89951      1.83502      0.07539        -0.000760      0.002794     -0.001594
      4.96663     12.53653      5.74175        -0.003604     -0.002449     -0.001335
     -5.01384     -1.57972      9.73371         0.001643     -0.002743      0.000966
      3.54900      7.25042      1.75167        -0.001551      0.000331      0.001990
     -3.61050      3.70261     13.74939         0.001149      0.000281     -0.000538
     -5.01583      9.70325      1.75563         0.001422     -0.001257      0.000296
      4.96167      1.23065     13.72882        -0.004820     -0.000504     -0.000572
      5.61173      6.06773      0.07825        -0.000090     -0.000610      0.000303
     -5.65747      4.87478     15.41142         0.000575     -0.000037      0.000861
    -11.95819     13.71728      7.41420         0.000624      0.001355     -0.000977
     11.92637     -2.75745      8.07073         0.000594      0.000632      0.003011
      3.55198     -0.76758      7.42309        -0.000175      0.002328      0.002134
     -3.60667     11.72384      8.07657         0.000100     -0.000822     -0.001625
     11.92185      8.52720      0.09429        -0.001454      0.003348      0.003099
    -11.96071      2.41797     15.39195         0.002244     -0.000037     -0.002329
      5.61377     -1.95163      5.74683         0.000003     -0.000454     -0.000525
     -5.65437     12.89623      9.73879         0.000076     -0.001489     -0.000723
     -3.03707      5.57387      8.06154         0.009129     -0.004560      0.022823
 -----------------------------------------------------------------------------------
    total drift:                                0.002976      0.000443      0.001332


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1210.46844124 eV

  energy  without entropy=    -1210.46844124  energy(sigma->0) =    -1210.46844124
 


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


    POTLOK:  cpu time    0.8738: real time    0.8748


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


 stress matrix after NEB project (eV)
      2.84896     -0.02320     -0.00702
     -0.02320      2.43773     -0.57818
     -0.00702     -0.57818      2.76241
  FORCES: max atom, RMS     0.029235    0.008836
  FORCE total and by dimension    0.113161    0.022823
  Stress total and by dimension    4.728617    2.848963
 writing wavefunctions
     LOOP+:  cpu time  102.0528: real time  102.3138
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.631   0.049   0.000   0.680
  2        0.637   0.048   0.000   0.685
  3        0.636   0.049   0.000   0.684
  4        0.632   0.049   0.000   0.680
  5        0.636   0.049   0.000   0.684
  6        0.632   0.049   0.000   0.680
  7        0.632   0.049   0.000   0.681
  8        0.636   0.049   0.000   0.684
  9        0.632   0.049   0.000   0.681
 10        0.636   0.049   0.000   0.684
 11        0.632   0.049   0.000   0.681
 12        0.635   0.049   0.000   0.684
 13        0.636   0.049   0.000   0.684
 14        0.632   0.049   0.000   0.681
 15        0.634   0.049   0.000   0.682
 16        0.634   0.049   0.000   0.682
 17        0.634   0.049   0.000   0.683
 18        0.633   0.049   0.000   0.682
 19        0.635   0.049   0.000   0.684
 20        0.632   0.049   0.000   0.681
 21        0.633   0.049   0.000   0.682
 22        0.634   0.049   0.000   0.682
 23        0.634   0.049   0.000   0.682
 24        0.634   0.049   0.000   0.682
 25        0.616   0.116   0.000   0.732
 26        0.337   6.300   5.874  12.511
 27        0.344   6.321   5.849  12.514
 28        0.331   6.309   5.818  12.458
 29        0.357   6.224   5.971  12.552
 30        0.332   6.310   5.818  12.460
 31        0.358   6.225   5.975  12.557
 32        0.332   6.309   5.819  12.460
 33        0.357   6.225   5.970  12.552
 34        0.332   6.310   5.818  12.460
 35        0.357   6.225   5.974  12.556
 36        0.332   6.309   5.819  12.461
 37        0.357   6.225   5.970  12.553
 38        0.866   1.712   0.000   2.579
 39        0.866   1.710   0.000   2.576
 40        0.867   1.711   0.000   2.578
 41        0.867   1.711   0.000   2.578
 42        0.864   1.703   0.000   2.567
 43        0.864   1.702   0.000   2.567
 44        0.864   1.702   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   1.703   0.000   2.567
 48        0.865   1.704   0.000   2.569
 49        0.865   1.704   0.000   2.569
 50        0.864   1.703   0.000   2.567
 51        0.864   1.703   0.000   2.568
 52        0.864   1.703   0.000   2.567
 53        0.864   1.703   0.000   2.567
 54        0.865   1.704   0.000   2.569
 55        0.865   1.705   0.000   2.570
 56        0.865   1.705   0.000   2.570
 57        0.865   1.705   0.000   2.570
 58        0.865   1.705   0.000   2.569
 59        0.865   1.704   0.000   2.569
 60        0.864   1.703   0.000   2.567
 61        0.864   1.703   0.000   2.567
 62        0.867   1.792   0.000   2.659
 63        0.867   1.791   0.000   2.657
 64        0.866   1.791   0.000   2.657
 65        0.866   1.791   0.000   2.657
 66        0.865   1.788   0.000   2.653
 67        0.865   1.787   0.000   2.652
 68        0.865   1.787   0.000   2.652
 69        0.865   1.788   0.000   2.653
 70        0.866   1.788   0.000   2.654
 71        0.866   1.788   0.000   2.653
 72        0.866   1.789   0.000   2.655
 73        0.866   1.791   0.000   2.657
 74        0.865   1.787   0.000   2.653
 75        0.866   1.788   0.000   2.654
 76        0.866   1.787   0.000   2.653
 77        0.865   1.788   0.000   2.653
 78        0.866   1.789   0.000   2.655
 79        0.866   1.791   0.000   2.657
 80        0.867   1.792   0.000   2.659
 81        0.867   1.791   0.000   2.657
 82        0.866   1.790   0.000   2.656
 83        0.866   1.789   0.000   2.655
 84        0.865   1.788   0.000   2.653
 85        0.866   1.787   0.000   2.653
 86        0.876   1.760   0.000   2.635
 87        0.875   1.763   0.000   2.638
 88        0.875   1.763   0.000   2.638
 89        0.875   1.760   0.000   2.635
 90        0.875   1.762   0.000   2.637
 91        0.875   1.759   0.000   2.634
 92        0.875   1.759   0.000   2.634
 93        0.875   1.762   0.000   2.636
 94        0.875   1.759   0.000   2.635
 95        0.875   1.762   0.000   2.636
 96        0.876   1.761   0.000   2.636
 97        0.875   1.763   0.000   2.639
 98        0.875   1.761   0.000   2.636
 99        0.875   1.760   0.000   2.635
100        0.875   1.760   0.000   2.635
101        0.875   1.760   0.000   2.635
102        0.875   1.761   0.000   2.636
103        0.875   1.762   0.000   2.637
104        0.876   1.765   0.000   2.641
105        0.876   1.762   0.000   2.638
106        0.875   1.761   0.000   2.636
107        0.875   1.761   0.000   2.636
108        0.875   1.760   0.000   2.635
109        0.875   1.760   0.000   2.635
110        1.609   3.468   0.000   5.077
111        1.603   3.488   0.000   5.092
112        1.604   3.486   0.000   5.090
113        1.603   3.490   0.000   5.093
114        1.604   3.487   0.000   5.090
115        1.603   3.490   0.000   5.093
116        1.579   3.542   0.000   5.121
117        1.576   3.546   0.000   5.122
118        1.578   3.546   0.000   5.123
119        1.576   3.546   0.000   5.122
120        1.577   3.542   0.000   5.118
121        1.573   3.547   0.000   5.119
122        1.577   3.542   0.000   5.118
123        1.573   3.547   0.000   5.119
124        1.577   3.542   0.000   5.119
125        1.573   3.547   0.000   5.119
126        1.577   3.543   0.000   5.119
127        1.573   3.547   0.000   5.120
128        1.573   3.547   0.000   5.119
129        1.577   3.542   0.000   5.119
130        1.577   3.542   0.000   5.119
131        1.573   3.546   0.000   5.119
132        1.577   3.543   0.000   5.120
133        1.573   3.547   0.000   5.120
134        1.577   3.543   0.000   5.120
135        1.573   3.548   0.000   5.121
136        1.573   3.547   0.000   5.120
137        1.577   3.543   0.000   5.120
138        1.577   3.542   0.000   5.119
139        1.573   3.546   0.000   5.119
140        1.577   3.546   0.000   5.122
141        1.575   3.546   0.000   5.121
142        1.577   3.544   0.000   5.121
143        1.576   3.543   0.000   5.119
144        1.573   3.546   0.000   5.119
145        1.577   3.543   0.000   5.119
146        1.573   3.546   0.000   5.119
147        1.577   3.542   0.000   5.119
148        1.577   3.542   0.000   5.118
149        1.573   3.547   0.000   5.119
150        1.577   3.542   0.000   5.119
151        1.572   3.548   0.000   5.121
152        1.573   3.547   0.000   5.119
153        1.577   3.541   0.000   5.118
154        1.577   3.542   0.000   5.119
155        1.573   3.547   0.000   5.119
156        1.577   3.543   0.000   5.120
157        1.573   3.547   0.000   5.120
158        1.577   3.542   0.000   5.119
159        1.573   3.548   0.000   5.120
160        1.573   3.547   0.000   5.120
161        1.577   3.543   0.000   5.120
162        1.577   3.542   0.000   5.119
163        1.573   3.547   0.000   5.119
164        1.578   3.466   0.000   5.044
------------------------------------------------
tot      169.303 397.211  70.675 637.189
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000  -0.000   0.000   0.000
  2        0.000  -0.000   0.000   0.000
  3        0.000  -0.000   0.000   0.000
  4        0.000  -0.000   0.000   0.000
  5        0.000  -0.000   0.000   0.000
  6        0.000  -0.000   0.000   0.000
  7        0.000  -0.000   0.000   0.000
  8        0.000  -0.000   0.000   0.000
  9        0.000  -0.000   0.000   0.000
 10        0.000  -0.000   0.000   0.000
 11        0.000  -0.000   0.000   0.000
 12        0.000  -0.000   0.000   0.000
 13        0.000  -0.000   0.000   0.000
 14        0.000  -0.000   0.000   0.000
 15        0.000  -0.000   0.000   0.000
 16        0.000  -0.000   0.000   0.000
 17        0.000  -0.000   0.000   0.000
 18        0.000  -0.000   0.000   0.000
 19        0.000  -0.000   0.000   0.000
 20        0.000  -0.000   0.000   0.000
 21        0.000  -0.000   0.000   0.000
 22        0.000  -0.000   0.000   0.000
 23        0.000  -0.000   0.000   0.000
 24        0.000  -0.000   0.000   0.000
 25       -0.000   0.000   0.000  -0.000
 26       -0.000  -0.000  -0.046  -0.047
 27        0.001   0.000   0.041   0.042
 28        0.003   0.007   1.232   1.241
 29        0.006   0.008   1.295   1.308
 30        0.003   0.007   1.231   1.241
 31        0.006   0.008   1.290   1.303
 32        0.003   0.007   1.231   1.241
 33        0.006   0.008   1.297   1.311
 34        0.003   0.007   1.231   1.241
 35        0.006   0.008   1.291   1.304
 36        0.003   0.007   1.231   1.240
 37        0.006   0.008   1.297   1.311
 38        0.000  -0.000   0.000  -0.000
 39       -0.000   0.000   0.000   0.000
 40       -0.000  -0.000   0.000  -0.000
 41       -0.000  -0.001   0.000  -0.001
 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       -0.001  -0.007   0.000  -0.008
 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   0.002   0.000   0.002
 86       -0.000  -0.004   0.000  -0.004
 87       -0.000  -0.004   0.000  -0.004
 88       -0.000  -0.004   0.000  -0.005
 89       -0.000  -0.004   0.000  -0.004
 90       -0.000  -0.006   0.000  -0.007
 91       -0.000  -0.006   0.000  -0.006
 92       -0.000  -0.006   0.000  -0.006
 93       -0.000  -0.006   0.000  -0.007
 94       -0.000  -0.006   0.000  -0.006
 95       -0.000  -0.006   0.000  -0.007
 96       -0.000  -0.004   0.000  -0.004
 97       -0.000  -0.004   0.000  -0.004
 98       -0.000  -0.006   0.000  -0.007
 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  -0.004   0.000  -0.004
103       -0.000  -0.004   0.000  -0.004
104       -0.000  -0.004   0.000  -0.004
105       -0.000  -0.004   0.000  -0.004
106       -0.000  -0.004   0.000  -0.004
107       -0.000  -0.004   0.000  -0.004
108       -0.000  -0.006   0.000  -0.006
109       -0.000  -0.006   0.000  -0.006
110       -0.000  -0.019   0.000  -0.020
111        0.002   0.111   0.000   0.113
112        0.002   0.116   0.000   0.118
113        0.002   0.108   0.000   0.111
114        0.002   0.115   0.000   0.117
115        0.002   0.108   0.000   0.110
116       -0.000  -0.001   0.000  -0.001
117        0.000   0.003   0.000   0.003
118        0.000   0.002   0.000   0.002
119       -0.000  -0.001   0.000  -0.001
120        0.000   0.027   0.000   0.027
121        0.001   0.025   0.000   0.026
122        0.000   0.027   0.000   0.027
123        0.001   0.025   0.000   0.026
124        0.000   0.026   0.000   0.026
125        0.001   0.025   0.000   0.026
126        0.000   0.027   0.000   0.027
127        0.001   0.026   0.000   0.026
128        0.001   0.026   0.000   0.026
129        0.000   0.026   0.000   0.026
130        0.000   0.025   0.000   0.026
131        0.001   0.026   0.000   0.027
132        0.000   0.026   0.000   0.026
133        0.001   0.026   0.000   0.027
134        0.000   0.027   0.000   0.027
135        0.001   0.026   0.000   0.027
136        0.001   0.026   0.000   0.027
137        0.000   0.026   0.000   0.026
138        0.000   0.025   0.000   0.026
139        0.001   0.026   0.000   0.027
140        0.000  -0.002   0.000  -0.002
141       -0.000   0.003   0.000   0.003
142       -0.000   0.002   0.000   0.002
143        0.000   0.000   0.000   0.000
144        0.001   0.026   0.000   0.027
145        0.000   0.025   0.000   0.026
146        0.001   0.026   0.000   0.027
147        0.000   0.025   0.000   0.026
148        0.000   0.026   0.000   0.027
149        0.001   0.025   0.000   0.026
150        0.000   0.027   0.000   0.027
151        0.001   0.025   0.000   0.026
152        0.001   0.025   0.000   0.026
153        0.000   0.026   0.000   0.027
154        0.000   0.026   0.000   0.026
155        0.001   0.025   0.000   0.026
156        0.000   0.026   0.000   0.026
157        0.001   0.026   0.000   0.027
158        0.000   0.027   0.000   0.027
159        0.001   0.025   0.000   0.026
160        0.001   0.026   0.000   0.027
161        0.000   0.026   0.000   0.026
162        0.000   0.026   0.000   0.026
163        0.001   0.025   0.000   0.026
164        0.000   0.023   0.000   0.024
------------------------------------------------
tot        0.051   1.465  12.621  14.137
 

 total amount of memory used by VASP on root node   149620. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      21802. 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):      229.977
                            User time (sec):      226.148
                          System time (sec):        3.829
                         Elapsed time (sec):      232.830
  
                   Maximum memory used (kb):      455412.
                   Average memory used (kb):           0.
  
                          Minor page faults:       104691
                          Major page faults:            8
                 Voluntary context switches:         7440
