 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.08.20  21:09:07
 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 direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

 CHAIN: initializing optimizer
 
 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0
 
 POSCAR:  H Ru  C Cl  O                          
  positions in direct lattice
  velocities in cartesian coordinates
 


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


 ion  position               nearest neighbor table
   1  0.464  0.471  0.232-  85 1.09
   2  0.534  0.530  0.767-  86 1.09
   3  0.534  0.767  0.530-  87 1.09
   4  0.464  0.232  0.471-  88 1.09
   5  0.534  0.767  0.004-  89 1.09
   6  0.464  0.232  0.994-  90 1.09
   7  0.464  0.994  0.232-  91 1.09
   8  0.534  0.004  0.767-  92 1.09
   9  0.762  0.768  0.232-  93 1.09
  10  0.237  0.233  0.767-  94 1.09
  11  0.761  0.768  0.529-  95 1.09
  12  0.237  0.233  0.470-  96 1.09
  13  0.237  0.767  0.233-  97 1.09
  14  0.762  0.232  0.768-  98 1.09
  15  0.761  0.995  0.231-  99 1.09
  16  0.236  0.005  0.766- 100 1.09
  17  0.236  0.470  0.005- 101 1.09
  18  0.761  0.529  0.995- 102 1.09
  19  0.237  0.470  0.233- 103 1.09
  20  0.762  0.529  0.768- 104 1.09
  21  0.761  0.995  0.529- 105 1.09
  22  0.236  0.005  0.470- 106 1.09
  23  0.236  0.766  0.005- 107 1.09
  24  0.760  0.231  0.994- 108 1.09
  25  0.560  0.500  0.500- 117 2.05 115 2.05 139 2.05 141 2.05 109 2.31  26 2.34
  26  0.437  0.500  0.500- 163 1.73 140 2.05 142 2.05 118 2.05 116 2.05  25 2.34
  27  0.561  0.062  0.062- 144 2.04 146 2.04 121 2.04 119 2.04  28 2.33 110 2.33
  28  0.438  0.940  0.940- 143 2.02 145 2.02 120 2.02 122 2.02  27 2.33
  29  0.562  0.500  0.063- 131 2.04 149 2.04 123 2.04 153 2.04  30 2.33 111 2.33
  30  0.439  0.500  0.940- 132 2.02 150 2.02 154 2.02 124 2.02  29 2.33
  31  0.999  0.937  0.499- 155 2.04 125 2.04 147 2.04 129 2.04  32 2.33 112 2.34
  32  0.999  0.060  0.499- 156 2.02 130 2.02 126 2.02 148 2.02  31 2.33
  33  0.562  0.063  0.500- 136 2.04 157 2.04 128 2.04 161 2.04  34 2.33 113 2.33
  34  0.439  0.940  0.500- 135 2.02 158 2.02 162 2.02 127 2.02  33 2.33
  35  0.999  0.499  0.937- 160 2.04 133 2.04 152 2.04 137 2.04  36 2.33 114 2.34
  36  0.999  0.499  0.060- 159 2.02 138 2.02 134 2.02 151 2.02  35 2.33
  37  0.404  0.475  0.333- 115 1.28 142 1.28  61 1.48
  38  0.596  0.525  0.668- 141 1.28 116 1.28  62 1.48
  39  0.596  0.668  0.525- 139 1.28 118 1.28  63 1.48
  40  0.404  0.333  0.475- 117 1.28 140 1.28  64 1.48
  41  0.594  0.928  0.070- 144 1.28 120 1.29  65 1.48
  42  0.403  0.071  0.928- 119 1.28 143 1.29  66 1.48
  43  0.403  0.928  0.071- 121 1.28 145 1.29  67 1.48
  44  0.594  0.070  0.928- 146 1.28 122 1.29  68 1.48
  45  0.595  0.667  0.071- 123 1.28 154 1.29  69 1.48
  46  0.404  0.333  0.929- 153 1.28 124 1.29  70 1.48
  47  0.857  0.929  0.524- 125 1.28 156 1.29  71 1.48
  48  0.141  0.071  0.475- 155 1.28 126 1.29  72 1.48
  49  0.404  0.929  0.333- 161 1.28 127 1.29  73 1.48
  50  0.595  0.071  0.667- 128 1.28 162 1.29  74 1.48
  51  0.857  0.929  0.333- 147 1.28 130 1.29  75 1.48
  52  0.141  0.071  0.666- 129 1.28 148 1.29  76 1.48
  53  0.403  0.475  0.071- 149 1.28 132 1.29  77 1.48
  54  0.595  0.525  0.929- 131 1.28 150 1.29  78 1.48
  55  0.141  0.475  0.071- 160 1.28 134 1.29  79 1.48
  56  0.857  0.524  0.929- 133 1.28 159 1.29  80 1.48
  57  0.595  0.929  0.525- 136 1.28 158 1.29  81 1.48
  58  0.403  0.071  0.475- 157 1.28 135 1.29  82 1.48
  59  0.141  0.666  0.071- 137 1.28 151 1.29  83 1.48
  60  0.857  0.333  0.929- 152 1.28 138 1.29  84 1.48
  61  0.354  0.469  0.241-  85 1.40 103 1.40  37 1.48
  62  0.645  0.531  0.759- 104 1.40  86 1.40  38 1.48
  63  0.645  0.759  0.531-  95 1.40  87 1.40  39 1.48
  64  0.354  0.241  0.469-  88 1.40  96 1.40  40 1.48
  65  0.644  0.886  0.113-  89 1.40  99 1.40  41 1.48
  66  0.354  0.114  0.885- 100 1.40  90 1.40  42 1.48
  67  0.354  0.885  0.114- 107 1.40  91 1.40  43 1.48
  68  0.644  0.113  0.886-  92 1.40 108 1.40  44 1.48
  69  0.644  0.759  0.113-  89 1.40  93 1.40  45 1.48
  70  0.355  0.241  0.886-  94 1.40  90 1.40  46 1.48
  71  0.772  0.887  0.531- 105 1.40  95 1.40  47 1.48
  72  0.227  0.114  0.469-  96 1.40 106 1.40  48 1.48
  73  0.355  0.886  0.241-  97 1.40  91 1.40  49 1.48
  74  0.644  0.113  0.759-  92 1.40  98 1.40  50 1.48
  75  0.771  0.886  0.240-  99 1.40  93 1.40  51 1.48
  76  0.227  0.114  0.758-  94 1.40 100 1.40  52 1.48
  77  0.354  0.469  0.113- 101 1.40  85 1.40  53 1.48
  78  0.644  0.531  0.886-  86 1.40 102 1.40  54 1.48
  79  0.227  0.469  0.114- 103 1.40 101 1.40  55 1.48
  80  0.772  0.531  0.887- 102 1.40 104 1.40  56 1.48
  81  0.644  0.886  0.531-  87 1.40 105 1.40  57 1.48
  82  0.354  0.113  0.469- 106 1.40  88 1.40  58 1.48
  83  0.227  0.758  0.114-  97 1.40 107 1.40  59 1.48
  84  0.771  0.240  0.886- 108 1.40  98 1.40  60 1.48
  85  0.397  0.469  0.198-   1 1.09  61 1.40  77 1.40
  86  0.602  0.531  0.801-   2 1.09  78 1.40  62 1.40
  87  0.602  0.801  0.531-   3 1.09  81 1.40  63 1.40
  88  0.397  0.198  0.469-   4 1.09  64 1.40  82 1.40
  89  0.601  0.801  0.070-   5 1.09  65 1.40  69 1.40
  90  0.397  0.199  0.928-   6 1.09  70 1.40  66 1.40
  91  0.397  0.928  0.199-   7 1.09  73 1.40  67 1.40
  92  0.601  0.070  0.801-   8 1.09  68 1.40  74 1.40
  93  0.729  0.801  0.198-   9 1.09  69 1.40  75 1.40
  94  0.269  0.199  0.800-  10 1.09  76 1.40  70 1.40
  95  0.730  0.802  0.531-  11 1.09  63 1.40  71 1.40
  96  0.269  0.199  0.469-  12 1.09  72 1.40  64 1.40
  97  0.269  0.801  0.199-  13 1.09  83 1.40  73 1.40
  98  0.729  0.198  0.801-  14 1.09  74 1.40  84 1.40
  99  0.729  0.929  0.198-  15 1.09  75 1.40  65 1.40
 100  0.269  0.071  0.800-  16 1.09  66 1.40  76 1.40
 101  0.269  0.469  0.071-  17 1.09  77 1.40  79 1.40
 102  0.729  0.531  0.929-  18 1.09  80 1.40  78 1.40
 103  0.269  0.469  0.199-  19 1.09  79 1.40  61 1.40
 104  0.730  0.531  0.802-  20 1.09  62 1.40  80 1.40
 105  0.729  0.929  0.531-  21 1.09  71 1.40  81 1.40
 106  0.269  0.071  0.469-  22 1.09  82 1.40  72 1.40
 107  0.269  0.800  0.071-  23 1.09  67 1.40  83 1.40
 108  0.729  0.198  0.929-  24 1.09  84 1.40  68 1.40
 109  0.682  0.500  0.500-  25 2.31
 110  0.685  0.185  0.185-  27 2.33
 111  0.685  0.500  0.185-  29 2.33
 112  0.001  0.815  0.500-  31 2.34
 113  0.685  0.185  0.500-  33 2.33
 114  0.001  0.500  0.815-  35 2.34
 115  0.484  0.479  0.370-  37 1.28  25 2.05
 116  0.516  0.521  0.630-  38 1.28  26 2.05
 117  0.484  0.370  0.479-  40 1.28  25 2.05
 118  0.516  0.630  0.521-  39 1.28  26 2.05
 119  0.483  0.113  0.005-  42 1.28  27 2.04
 120  0.513  0.886  0.993-  41 1.29  28 2.02
 121  0.483  0.005  0.113-  43 1.28  27 2.04
 122  0.513  0.993  0.886-  44 1.29  28 2.02
 123  0.634  0.629  0.114-  45 1.28  29 2.04
 124  0.365  0.371  0.886-  46 1.29  30 2.02
 125  0.891  0.886  0.521-  47 1.28  31 2.04
 126  0.106  0.114  0.479-  48 1.29  32 2.02
 127  0.365  0.886  0.371-  49 1.29  34 2.02
 128  0.634  0.114  0.629-  50 1.28  33 2.04
 129  0.107  0.995  0.629-  52 1.28  31 2.04
 130  0.891  0.006  0.371-  51 1.29  32 2.02
 131  0.634  0.521  0.005-  54 1.28  29 2.04
 132  0.365  0.479  0.994-  53 1.29  30 2.02
 133  0.891  0.521  0.886-  56 1.28  35 2.04
 134  0.106  0.479  0.114-  55 1.29  36 2.02
 135  0.365  0.994  0.479-  58 1.29  34 2.02
 136  0.634  0.005  0.521-  57 1.28  33 2.04
 137  0.107  0.629  0.995-  59 1.28  35 2.04
 138  0.891  0.371  0.006-  60 1.29  36 2.02
 139  0.635  0.630  0.521-  39 1.28  25 2.05
 140  0.364  0.370  0.479-  40 1.28  26 2.05
 141  0.635  0.521  0.630-  38 1.28  25 2.05
 142  0.364  0.479  0.370-  37 1.28  26 2.05
 143  0.364  0.993  0.886-  42 1.29  28 2.02
 144  0.633  0.005  0.113-  41 1.28  27 2.04
 145  0.364  0.886  0.993-  43 1.29  28 2.02
 146  0.633  0.113  0.005-  44 1.28  27 2.04
 147  0.891  0.886  0.370-  51 1.28  31 2.04
 148  0.106  0.114  0.628-  52 1.29  32 2.02
 149  0.483  0.479  0.114-  53 1.28  29 2.04
 150  0.514  0.521  0.886-  54 1.29  30 2.02
 151  0.106  0.628  0.114-  59 1.29  36 2.02
 152  0.891  0.370  0.886-  60 1.28  35 2.04
 153  0.484  0.371  0.005-  46 1.28  29 2.04
 154  0.514  0.628  0.994-  45 1.29  30 2.02
 155  0.107  0.994  0.478-  48 1.28  31 2.04
 156  0.891  0.006  0.520-  47 1.29  32 2.02
 157  0.483  0.114  0.479-  58 1.28  33 2.04
 158  0.514  0.886  0.521-  57 1.29  34 2.02
 159  0.891  0.520  0.006-  56 1.29  36 2.02
 160  0.107  0.478  0.994-  55 1.28  35 2.04
 161  0.484  0.005  0.371-  49 1.28  33 2.04
 162  0.514  0.994  0.628-  50 1.29  34 2.02
 163  0.345  0.500  0.500-  26 1.73
 

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 =    163
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  28595
   dimension x,y,z NGX =   144 NGY =  144 NGZ =  144
   dimension x,y,z NGXF=   288 NGYF=  288 NGZF=  288
   support grid    NGXF=   288 NGYF=  288 NGZF=  288
   ions per type =              24  12  72   6  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 =     816.0000    total number of electrons
   NUPDOWN=      16.0000    fix difference up-down

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

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      29.72       200.55
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.904142  1.708581 11.122394  0.817473
  Thomas-Fermi vector in A             =   2.027553
 
 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           92
 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) 
   0.46427299  0.47055966  0.23216851
   0.53431212  0.52984921  0.76739948
   0.53433065  0.76741464  0.52986063
   0.46433438  0.23219769  0.47060778
   0.53408778  0.76697961  0.00446904
   0.46437486  0.23218859  0.99386272
   0.46444265  0.99390296  0.23222022
   0.53409758  0.00443716  0.76697373
   0.76150656  0.76774827  0.23218561
   0.23730889  0.23283753  0.76716294
   0.76149566  0.76792269  0.52936743
   0.23707957  0.23259389  0.47006344
   0.23733054  0.76718993  0.23286624
   0.76153227  0.23221978  0.76776888
   0.76050237  0.99452916  0.23101634
   0.23632903  0.00535561  0.76596789
   0.23625555  0.47034951  0.00520270
   0.76069638  0.52947367  0.99482937
   0.23707589  0.47008838  0.23261430
   0.76152499  0.52940660  0.76794533
   0.76072655  0.99485989  0.52946274
   0.23628374  0.00517134  0.47035372
   0.23631457  0.76600349  0.00539252
   0.76047835  0.23101210  0.99449780
   0.55987897  0.50008417  0.50007806
   0.43676699  0.49996233  0.49997431
   0.56109010  0.06197706  0.06196723
   0.43843757  0.93951722  0.93953592
   0.56179277  0.49983688  0.06268113
   0.43916849  0.49974281  0.94018072
   0.99860140  0.93729505  0.49932288
   0.99852662  0.05968039  0.49925636
   0.56185077  0.06271671  0.49987106
   0.43921067  0.94018726  0.49976136
   0.99861324  0.49935218  0.93731814
   0.99850397  0.49926925  0.05967506
   0.40361245  0.47507393  0.33252887
   0.59604280  0.52501017  0.66756365
   0.59604012  0.66756586  0.52500457
   0.40362655  0.33252368  0.47508119
   0.59427811  0.92846094  0.06986379
   0.40300078  0.07056654  0.92816352
   0.40301366  0.92818781  0.07058768
   0.59427082  0.06984104  0.92845058
   0.59503719  0.66654377  0.07069051
   0.40361262  0.33320001  0.92885239
   0.85702021  0.92922363  0.52434855
   0.14060300  0.07091270  0.47475024
   0.40367602  0.92888539  0.33323735
   0.59506367  0.07070236  0.66655379
   0.85691962  0.92906209  0.33256026
   0.14080771  0.07115767  0.66594625
   0.40326168  0.47516046  0.07075565
   0.59474651  0.52481103  0.92905509
   0.14059679  0.47476820  0.07093822
   0.85701649  0.52437396  0.92922153
   0.59478944  0.92908163  0.52482668
   0.40331387  0.07076914  0.47519171
   0.14080586  0.66598166  0.07118292
   0.85691559  0.33256845  0.92905948
   0.35419077  0.46892933  0.24072931
   0.64458453  0.53117955  0.75937675
   0.64458540  0.75938172  0.53116825
   0.35421325  0.24072195  0.46893623
   0.64367804  0.88580131  0.11264327
   0.35417172  0.11364273  0.88503014
   0.35419757  0.88506921  0.11367715
   0.64366587  0.11262164  0.88578445
   0.64414867  0.75861872  0.11317700
   0.35459544  0.24134580  0.88554186
   0.77151442  0.88665281  0.53086268
   0.22653413  0.11377264  0.46883179
   0.35464691  0.88558035  0.24138414
   0.64415902  0.11317734  0.75861988
   0.77136915  0.88632579  0.24044070
   0.22685720  0.11413513  0.75781508
   0.35401897  0.46906123  0.11343104
   0.64388861  0.53111052  0.88626093
   0.22652229  0.46884157  0.11380055
   0.77150890  0.53088630  0.88664598
   0.64391807  0.88628325  0.53111168
   0.35405962  0.11343073  0.46908494
   0.22686670  0.75785480  0.11417097
   0.77136375  0.24044295  0.88631757
   0.39692597  0.46890362  0.19846215
   0.60153092  0.53136224  0.80132792
   0.60154562  0.80134113  0.53136356
   0.39697145  0.19847189  0.46893170
   0.60134010  0.80081118  0.07010788
   0.39714473  0.19876960  0.92812560
   0.39719510  0.92816508  0.19880518
   0.60134325  0.07008983  0.80080488
   0.72936575  0.80122641  0.19828414
   0.26933235  0.19913178  0.80049363
   0.72958983  0.80164953  0.53111588
   0.26893852  0.19873229  0.46865804
   0.26935981  0.80052881  0.19916647
   0.72937573  0.19829692  0.80123004
   0.72893767  0.92890445  0.19777389
   0.26892589  0.07107623  0.79997214
   0.26872913  0.46882288  0.07085396
   0.72908452  0.53113678  0.92922570
   0.26892828  0.46866988  0.19875200
   0.72959776  0.53114230  0.80165363
   0.72910736  0.92924716  0.53112513
   0.26875453  0.07083234  0.46882899
   0.26893153  0.80001214  0.07111178
   0.72892194  0.19776551  0.92888444
   0.68194143  0.50022202  0.50025576
   0.68546694  0.18488219  0.18490507
   0.68531914  0.50014302  0.18495910
   0.00069647  0.81532571  0.50024382
   0.68540323  0.18500215  0.50018624
   0.00067904  0.50024365  0.81534429
   0.48367166  0.47886700  0.37019118
   0.51566304  0.52136928  0.63004595
   0.48368584  0.37019380  0.47887285
   0.51566613  0.63004749  0.52137498
   0.48303681  0.11315781  0.00471643
   0.51320875  0.88575764  0.99294979
   0.48306106  0.00474570  0.11316667
   0.51319900  0.99291616  0.88576309
   0.63398644  0.62917283  0.11354432
   0.36469926  0.37142078  0.88635665
   0.89056741  0.88636207  0.52051007
   0.10616371  0.11351463  0.47850757
   0.36475182  0.88637733  0.37144793
   0.63402349  0.11357583  0.62919551
   0.10695063  0.99465756  0.62855750
   0.89120720  0.00597264  0.37090971
   0.63380599  0.52108148  0.00543215
   0.36454481  0.47896873  0.99376457
   0.89057548  0.52053546  0.88637382
   0.10614540  0.47852678  0.11352504
   0.36459512  0.99376814  0.47899942
   0.63386016  0.00547264  0.52110903
   0.10695836  0.62860208  0.99469053
   0.89119067  0.37090882  0.00596020
   0.63471747  0.62999068  0.52125402
   0.36431399  0.36994631  0.47865387
   0.63471955  0.52126451  0.62998807
   0.36430790  0.47864432  0.36995876
   0.36410974  0.99345679  0.88569844
   0.63322606  0.00481308  0.11269388
   0.36410594  0.88570857  0.99348450
   0.63322664  0.11268372  0.00479441
   0.89054165  0.88630009  0.37005352
   0.10626656  0.11366944  0.62769058
   0.48340127  0.47880389  0.11355657
   0.51376417  0.52082550  0.88636812
   0.10624952  0.62771150  0.11367929
   0.89055109  0.37007489  0.88631124
   0.48363541  0.37056794  0.00534744
   0.51397053  0.62815899  0.99373573
   0.10679833  0.99445646  0.47834740
   0.89135343  0.00612669  0.52033188
   0.48345739  0.11358636  0.47883664
   0.51380289  0.88637941  0.52083900
   0.89133698  0.52035485  0.00611315
   0.10680528  0.47836686  0.99449218
   0.48371236  0.00538590  0.37061309
   0.51399725  0.99373439  0.62816370
   0.34540346  0.49998933  0.49998135
 
 position of ions in cartesian coordinates  (Angst):
   2.13843628  6.46632600  3.60093391
  -2.17947615  4.50266423 11.90236711
  -2.17942387  9.71522752  8.21813915
   2.13891490  1.23571432  7.29912735
   2.81097638 12.59307828  0.06931488
  -2.83081216 -1.63771027 15.41481242
  -2.83035914 15.07558793  3.60173599
   2.81167261 -4.13857691 11.89576372
   4.95794691 11.35529625  3.60119923
  -4.99421008 -0.38219039 11.89869847
   2.13304900  9.72629368  8.21048963
  -2.17399696  1.24522125  7.29068475
  -4.99443432 11.34237362  3.61175568
   4.95802096 -0.39568034 11.90809648
   2.79567422 15.09250028  3.58306383
  -2.84048453 -4.11794434 11.88016326
  -0.03233671  7.70917366  0.08069388
  -0.03855275  3.24763302 15.42980507
  -2.17454476  6.45612512  3.60784815
   2.13306606  4.49238534 11.91083324
  -0.03825842 13.45912516  8.21196798
  -0.03145134 -2.49771196  7.29518701
  -2.84159883 12.57194913  0.08363803
   2.79570792 -1.66055206 15.42466241
   1.12803196  5.48090185  7.75621154
  -1.20704446  5.47946721  7.75460233
   9.47461252  0.67931590  0.96111177
  -9.52645186 10.29690408 14.57220368
   5.32170018  7.87864874  0.97218439
  -5.34104261  3.05861340 14.58220454
   5.31082563 12.67762602  7.74449861
  13.64698092 -1.75968996  7.74346702
   5.32222544 -1.71311460  7.75300087
  -5.34056756 12.72279802  7.75129943
   5.31063974  3.06790598 14.53780583
  13.64639188  7.88581750  0.92556023
  -0.00941549  5.98949597  5.15752333
  -0.01320581  4.97127108 10.35391325
  -0.01325274  8.09927585  8.14282173
  -0.00913904  2.86161791  7.36850995
   1.79845237 14.89052261  1.08358753
  -1.83653218 -3.93579772 14.39581772
  -1.83688928 14.88205440  1.09481498
   1.79879896 -3.94930924 14.40026995
   4.29310486 10.57717095  1.09640997
  -4.32635984  0.38101549 14.40650198
   2.46192466 12.40742277  8.13264689
  -2.51417965 -1.44033972  7.36337698
  -4.32594260 13.45127989  5.16851176
   4.29351793 -2.49702334 10.33825039
   4.28341375 13.45790474  5.15801020
  -4.32885818 -2.48619694 10.32882737
   2.46977893  7.42835733  1.09742019
  -2.51992213  3.53210461 14.40964587
  -2.51479086  7.42090173  1.10025193
   2.46171306  3.52400028 14.41222745
  -2.51958821 12.40246123  8.14006267
   2.47042498 -1.44512556  7.37022419
  -4.32958769 10.56521992  1.10404721
   4.28340269  0.36948851 14.40971405
  -0.01725426  6.39249661  3.73371200
  -0.02243647  4.56860373 11.77793454
  -0.02240506  9.57589717  8.23842038
  -0.01677765  1.38512607  7.27320161
   2.73515541 13.95381814  1.74709735
  -2.76299266 -2.99029714 13.72681885
  -2.76335320 13.93609725  1.76313285
   2.73544340 -3.01123720 13.73851827
   3.94719712 11.85860047  1.75537552
  -3.97293090 -0.89225775 13.73475560
   1.18116366 11.67131795  8.23368107
  -1.23374883 -0.70274967  7.27158182
  -3.97281176 13.24324701  3.74386835
   3.94750756 -2.30381466 11.76619557
   3.94033229 13.26069083  3.72923564
  -3.97621250 -2.28363875 11.75371317
   1.18748213  7.09368131  1.75931558
  -1.24030972  3.87072721 13.74590851
  -1.23440207  7.08803869  1.76504666
   1.18097005  3.86492422 13.75188054
  -1.24004376 11.66387104  8.23754296
   1.18810206 -0.70976442  7.27550822
  -3.97687763 11.84057513  1.77079199
   3.94041477 -0.91137003 13.74678690
   1.19580708  6.62416924  3.07814824
  -1.24003209  4.34124871 12.42859732
  -1.23994459 10.26510105  8.24144959
   1.19636483  0.69009323  7.27313134
   3.14281719 12.78920992  1.08737337
  -3.16521724 -1.82651477 14.39522960
  -3.16511885 14.17761807  3.08346873
   3.14325341 -3.24429397 12.42048500
   4.35178452 12.09220500  3.07538734
  -4.38269108 -1.11970949 12.41565748
   1.19033386 10.27153461  8.23760812
  -1.23415050  0.69587979  7.26888701
  -4.38295302 12.07588371  3.08907233
   4.35193777 -1.13748750 12.42707925
   3.13562088 14.19544455  3.06747333
  -3.16898389 -3.22349382 12.40756918
  -0.02498396  7.32355756  1.09894499
  -0.03129478  3.63523297 14.41229206
  -1.23469808  6.61873241  3.08264387
   1.19024826  4.33584188 12.43364915
  -0.03103332 12.37059863  8.23775155
  -0.02427563 -1.40914720  7.27153840
  -3.16973920 12.77055239  1.10294382
   3.13573715 -1.84720015 14.40699922
   3.44232923  5.48219377  7.75896767
   9.50047181  2.02616315  2.86787793
   6.50231719  7.21223746  2.86871598
 -12.48399518 10.66604548  7.75878238
   6.50315653  0.29687822  7.75788935
 -12.48443830  3.75234926 12.64599118
   1.11666863  5.84508640  5.74166587
  -1.14819468  5.11739015  9.77201366
   1.11687902  3.46051014  7.42731874
  -1.14822643  7.50198999  8.08652676
   8.05046113  1.83566599  0.07315184
  -8.10366369  9.11919879 15.40065284
   8.05058097 -0.54334421  1.75521523
  -8.10360257 11.47064776 13.73818701
   4.98046055  9.72706289  1.76107266
  -5.02450861  1.24313802 13.74739301
   3.54243025 11.72338284  8.07311195
  -3.60838371 -0.76012535  7.42165316
  -5.02406749 12.54215747  5.76115797
   4.98075151 -1.58656968  9.75882343
 -13.38928120 12.91165176  9.74892777
  13.33898467 -1.93846721  5.75281018
   7.03084925  8.54250771  0.08425264
  -7.06940320  2.42262072 15.41329010
   3.54230318  3.69613651 13.74765930
  -3.60908515  7.24888332  1.76077362
  -7.06887578 13.71826665  7.42928182
   7.03133350 -2.77146061  8.08240193
 -13.38979841  4.87916167 15.42765164
  13.33872493  6.06911045  0.09244267
   1.11359237  7.50171953  8.08465067
  -1.14490468  3.45764112  7.42392236
   1.11357856  5.11598436  9.77111605
  -1.14506944  5.84269929  5.73806101
 -10.93850908 11.47989673 13.73718423
  10.90523930 -0.53963948  1.74788230
 -10.93891936  9.11545537 15.40894619
  10.90550298  1.82743840  0.07436134
   4.97176935 12.54854372  5.73953071
  -5.02504328 -1.57676589  9.73548185
   3.54999706  7.25326894  1.76126256
  -3.61397228  3.70093911 13.74757102
  -5.02576129  9.70228127  1.76316604
   4.97174203  1.22124602 13.74668876
   5.61055105  6.06686734  0.08293884
  -5.64959673  4.87711520 15.41284272
 -11.96336386 13.73317071  7.41916890
  11.92088386 -2.75643337  8.07034826
   3.55054092 -0.76075234  7.42675698
  -3.61354526 11.72186180  8.07821379
  11.92037976  8.52681442  0.09481494
 -11.96365356  2.40872387 15.42457530
   5.61129030 -1.94649092  5.74820969
  -5.64919407 12.89862713  9.74282003
  -2.94185886  5.47987267  7.75471156
 


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


 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   149516. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      21698. kBytes
   fftplans  :      14916. kBytes
   grid      :      50982. kBytes
   one-center:        264. kBytes
   wavefun   :      31656. kBytes
 
     INWAV:  cpu time    3.5023: real time    3.5096
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 71   NGY = 71   NGZ = 71
  (NGX  =288   NGY  =288   NGZ  =288)
  gives a total of 357911 points

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


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


 Maximum index for augmentation-charges          875 (set IRDMAX)


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


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

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0086: real time    0.0086


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


    POTLOK:  cpu time    0.6955: real time    0.6959
    SETDIJ:  cpu time    0.0359: real time    0.0359
    TRIAL :  cpu time    6.5444: real time    6.5499
    CORREC:  cpu time    3.0098: real time    3.0108
    CHARGE:  cpu time    0.8705: real time    0.8708
    --------------------------------------------
      LOOP:  cpu time   11.1683: real time   11.1767

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1194387E+04  (-0.3974136E-02)
 number of electron     816.0000027 magnetization      16.0000000
 augmentation part       94.5873116 magnetization       7.1549087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       730.30866080
  Ewald energy   TEWEN  =     32893.51862961
  -Hartree energ DENC   =    -83625.33509453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3247.59338056
  PAW double counting   =     80570.88612871   -80595.90267374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11435.36015313
  atomic energy  EATOM  =     57019.90363780
  ---------------------------------------------------
  free energy    TOTEN  =     -1194.38748392 eV

  energy without entropy =    -1194.38748392  energy(sigma->0) =    -1194.38748392


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




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


    POTLOK:  cpu time    0.6976: real time    0.6980
    SETDIJ:  cpu time    0.0379: real time    0.0379
    TRIAL :  cpu time    6.5182: real time    6.5200
    CORREC:  cpu time    3.0013: real time    3.0025
    CHARGE:  cpu time    0.8678: real time    0.8680
    --------------------------------------------
      LOOP:  cpu time   11.1237: real time   11.1633

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3969523E-02  (-0.5743871E-03)
 number of electron     816.0000027 magnetization      16.0000000
 augmentation part       94.5869581 magnetization       7.1551744

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       730.30866080
  Ewald energy   TEWEN  =     32893.51862961
  -Hartree energ DENC   =    -83624.33264877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3247.58442432
  PAW double counting   =     80570.59400661   -80595.63500910
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11436.33315472
  atomic energy  EATOM  =     57019.90363780
  ---------------------------------------------------
  free energy    TOTEN  =     -1194.39145344 eV

  energy without entropy =    -1194.39145344  energy(sigma->0) =    -1194.39145344


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




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


    POTLOK:  cpu time    0.6919: real time    0.6920
    SETDIJ:  cpu time    0.0357: real time    0.0357
    TRIAL :  cpu time    6.4876: real time    6.4900
    CORREC:  cpu time    3.0084: real time    3.0093
    CHARGE:  cpu time    0.8681: real time    0.8684
    --------------------------------------------
      LOOP:  cpu time   11.0924: real time   11.0961

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5745121E-03  (-0.4083097E-03)
 number of electron     816.0000027 magnetization      16.0000000
 augmentation part       94.5881089 magnetization       7.1556161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       730.30866080
  Ewald energy   TEWEN  =     32893.51862961
  -Hartree energ DENC   =    -83623.92374041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3247.58562510
  PAW double counting   =     80570.53557569   -80595.60616308
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11436.71425346
  atomic energy  EATOM  =     57019.90363780
  ---------------------------------------------------
  free energy    TOTEN  =     -1194.39202796 eV

  energy without entropy =    -1194.39202796  energy(sigma->0) =    -1194.39202796


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




----------------------------------------- Iteration    1(   4)  ---------------------------------------


    POTLOK:  cpu time    0.6913: real time    0.6915
    SETDIJ:  cpu time    0.0358: real time    0.0358
    TRIAL :  cpu time    6.4709: real time    6.4727
    CORREC:  cpu time    3.0043: real time    3.0053
    CHARGE:  cpu time    0.8716: real time    0.8719
    --------------------------------------------
      LOOP:  cpu time   11.0744: real time   11.0778

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4088417E-03  (-0.1907209E-03)
 number of electron     816.0000027 magnetization      16.0000000
 augmentation part       94.5877511 magnetization       7.1559286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       730.30866080
  Ewald energy   TEWEN  =     32893.51862961
  -Hartree energ DENC   =    -83624.13391320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3247.58330793
  PAW double counting   =     80570.70180058   -80595.78254211
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11436.49201821
  atomic energy  EATOM  =     57019.90363780
  ---------------------------------------------------
  free energy    TOTEN  =     -1194.39243680 eV

  energy without entropy =    -1194.39243680  energy(sigma->0) =    -1194.39243680


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




----------------------------------------- Iteration    1(   5)  ---------------------------------------


    POTLOK:  cpu time    0.6902: real time    0.6905
    SETDIJ:  cpu time    0.0358: real time    0.0358
    TRIAL :  cpu time    6.4760: real time    6.4780
    CORREC:  cpu time    3.0026: real time    3.0037
    CHARGE:  cpu time    0.8741: real time    0.8743
    --------------------------------------------
      LOOP:  cpu time   11.0792: real time   11.0829

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1907946E-03  (-0.7865737E-04)
 number of electron     816.0000027 magnetization      16.0000000
 augmentation part       94.5872279 magnetization       7.1562298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       730.30866080
  Ewald energy   TEWEN  =     32893.51862961
  -Hartree energ DENC   =    -83623.95083007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3247.58179807
  PAW double counting   =     80570.96254087   -80596.05173019
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11436.66533449
  atomic energy  EATOM  =     57019.90363780
  ---------------------------------------------------
  free energy    TOTEN  =     -1194.39262759 eV

  energy without entropy =    -1194.39262759  energy(sigma->0) =    -1194.39262759


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




----------------------------------------- Iteration    1(   6)  ---------------------------------------


    POTLOK:  cpu time    0.6912: real time    0.6918
    SETDIJ:  cpu time    0.0359: real time    0.0359
    TRIAL :  cpu time    6.4930: real time    6.4953
    CORREC:  cpu time    3.0219: real time    3.0227
    CHARGE:  cpu time    0.8729: real time    0.8731
    --------------------------------------------
      LOOP:  cpu time   11.1159: real time   11.1194

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7864166E-04  (-0.3133831E-04)
 number of electron     816.0000027 magnetization      16.0000000
 augmentation part       94.5875765 magnetization       7.1563143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       730.30866080
  Ewald energy   TEWEN  =     32893.51862961
  -Hartree energ DENC   =    -83623.89008372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3247.58091839
  PAW double counting   =     80571.18311311   -80596.27604730
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11436.72153492
  atomic energy  EATOM  =     57019.90363780
  ---------------------------------------------------
  free energy    TOTEN  =     -1194.39270623 eV

  energy without entropy =    -1194.39270623  energy(sigma->0) =    -1194.39270623


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




----------------------------------------- Iteration    1(   7)  ---------------------------------------


    POTLOK:  cpu time    0.6924: real time    0.6927
    SETDIJ:  cpu time    0.0360: real time    0.0360
    TRIAL :  cpu time    6.5008: real time    6.5026
    CORREC:  cpu time    3.0203: real time    3.0212
    CHARGE:  cpu time    0.8707: real time    0.8710
    --------------------------------------------
      LOOP:  cpu time   11.1208: real time   11.1240

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3133310E-04  (-0.1065890E-04)
 number of electron     816.0000027 magnetization      16.0000000
 augmentation part       94.5876451 magnetization       7.1563325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       730.30866080
  Ewald energy   TEWEN  =     32893.51862961
  -Hartree energ DENC   =    -83623.92789815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3247.58340051
  PAW double counting   =     80571.65030450   -80596.74203569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11436.68743695
  atomic energy  EATOM  =     57019.90363780
  ---------------------------------------------------
  free energy    TOTEN  =     -1194.39273757 eV

  energy without entropy =    -1194.39273757  energy(sigma->0) =    -1194.39273757


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




----------------------------------------- Iteration    1(   8)  ---------------------------------------


    POTLOK:  cpu time    0.6971: real time    0.6974
    SETDIJ:  cpu time    0.0352: real time    0.0352
    TRIAL :  cpu time    6.5968: real time    6.5987
    CORREC:  cpu time    3.0068: real time    3.0079
    CHARGE:  cpu time    0.8746: real time    0.8749
    --------------------------------------------
      LOOP:  cpu time   11.2112: real time   11.2147

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1076667E-04  (-0.5596655E-05)
 number of electron     816.0000027 magnetization      16.0000000
 augmentation part       94.5875093 magnetization       7.1563362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       730.30866080
  Ewald energy   TEWEN  =     32893.51862961
  -Hartree energ DENC   =    -83623.97512291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3247.58346276
  PAW double counting   =     80571.90548669   -80596.99393347
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11436.64356961
  atomic energy  EATOM  =     57019.90363780
  ---------------------------------------------------
  free energy    TOTEN  =     -1194.39274833 eV

  energy without entropy =    -1194.39274833  energy(sigma->0) =    -1194.39274833


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




----------------------------------------- Iteration    1(   9)  ---------------------------------------


    POTLOK:  cpu time    0.6915: real time    0.6919
    SETDIJ:  cpu time    0.0360: real time    0.0360
    TRIAL :  cpu time    6.4761: real time    6.4780
    CORREC:  cpu time    3.0017: real time    3.0027
    CHARGE:  cpu time    0.8717: real time    0.8720
    --------------------------------------------
      LOOP:  cpu time   11.0776: real time   11.0812

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5504175E-05  (-0.2959913E-05)
 number of electron     816.0000027 magnetization      16.0000000
 augmentation part       94.5875298 magnetization       7.1563097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       730.30866080
  Ewald energy   TEWEN  =     32893.51862961
  -Hartree energ DENC   =    -83623.93607450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3247.58320018
  PAW double counting   =     80572.09260627   -80597.18145876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11436.68195524
  atomic energy  EATOM  =     57019.90363780
  ---------------------------------------------------
  free energy    TOTEN  =     -1194.39275384 eV

  energy without entropy =    -1194.39275384  energy(sigma->0) =    -1194.39275384


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




----------------------------------------- Iteration    1(  10)  ---------------------------------------


    POTLOK:  cpu time    0.6911: real time    0.6915
    SETDIJ:  cpu time    0.0360: real time    0.0360
    TRIAL :  cpu time    6.4674: real time    6.4692
    CORREC:  cpu time    3.0169: real time    3.0178
    CHARGE:  cpu time    0.8731: real time    0.8733
    --------------------------------------------
      LOOP:  cpu time   11.0852: real time   11.0884

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2961140E-05  (-0.1055936E-05)
 number of electron     816.0000027 magnetization      16.0000000
 augmentation part       94.5875048 magnetization       7.1563087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       730.30866080
  Ewald energy   TEWEN  =     32893.51862961
  -Hartree energ DENC   =    -83623.96044072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3247.58310997
  PAW double counting   =     80572.29144980   -80597.37925162
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11436.65855244
  atomic energy  EATOM  =     57019.90363780
  ---------------------------------------------------
  free energy    TOTEN  =     -1194.39275680 eV

  energy without entropy =    -1194.39275680  energy(sigma->0) =    -1194.39275680


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




----------------------------------------- Iteration    1(  11)  ---------------------------------------


    POTLOK:  cpu time    0.6937: real time    0.6944
    SETDIJ:  cpu time    0.0359: real time    0.0359
    TRIAL :  cpu time    6.4758: real time    6.4778
    CORREC:  cpu time    3.0103: real time    3.0115
    CHARGE:  cpu time    0.8751: real time    0.8754
    --------------------------------------------
      LOOP:  cpu time   11.0918: real time   11.0955

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1057764E-05  (-0.1049806E-05)
 number of electron     816.0000027 magnetization      16.0000000
 augmentation part       94.5875223 magnetization       7.1562966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       730.30866080
  Ewald energy   TEWEN  =     32893.51862961
  -Hartree energ DENC   =    -83623.95876008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3247.58316319
  PAW double counting   =     80572.39956283   -80597.48804176
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11436.65961025
  atomic energy  EATOM  =     57019.90363780
  ---------------------------------------------------
  free energy    TOTEN  =     -1194.39275786 eV

  energy without entropy =    -1194.39275786  energy(sigma->0) =    -1194.39275786


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




----------------------------------------- Iteration    1(  12)  ---------------------------------------


    POTLOK:  cpu time    0.6898: real time    0.6901
    SETDIJ:  cpu time    0.0358: real time    0.0358
    TRIAL :  cpu time    6.4888: real time    6.4907
    CORREC:  cpu time    3.0042: real time    3.0051
    CHARGE:  cpu time    0.8717: real time    0.8720
    --------------------------------------------
      LOOP:  cpu time   11.0909: real time   11.0943

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9850628E-06  (-0.3166730E-06)
 number of electron     816.0000027 magnetization      16.0000000
 augmentation part       94.5875214 magnetization       7.1562928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       730.30866080
  Ewald energy   TEWEN  =     32893.51862961
  -Hartree energ DENC   =    -83623.97594416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3247.58323526
  PAW double counting   =     80572.58392614   -80597.67205413
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11436.64285017
  atomic energy  EATOM  =     57019.90363780
  ---------------------------------------------------
  free energy    TOTEN  =     -1194.39275884 eV

  energy without entropy =    -1194.39275884  energy(sigma->0) =    -1194.39275884


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


  average scaling for gradient   0.7873


 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 -40.2081       2 -40.3465       3 -40.3464       4 -40.2081       5 -40.3565
       6 -40.1837       7 -40.1837       8 -40.3566       9 -40.1932      10 -40.3472
      11 -40.2185      12 -40.3366      13 -40.3472      14 -40.1931      15 -40.2672
      16 -40.2666      17 -40.2786      18 -40.2673      19 -40.3366      20 -40.2186
      21 -40.2673      22 -40.2787      23 -40.2665      24 -40.2672      25 -83.0098
      26 -84.1815      27 -82.8740      28 -82.4005      29 -82.8649      30 -82.3840
      31 -82.8802      32 -82.4130      33 -82.8648      34 -82.3839      35 -82.8802
      36 -82.4130      37 -60.1005      38 -60.1040      39 -60.1038      40 -60.1004
      41 -60.0889      42 -60.0696      43 -60.0695      44 -60.0890      45 -60.0773
      46 -60.0722      47 -60.0772      48 -60.0895      49 -60.0721      50 -60.0773
      51 -60.0769      52 -60.0888      53 -60.0687      54 -60.0831      55 -60.0896
      56 -60.0773      57 -60.0829      58 -60.0686      59 -60.0888      60 -60.0768
      61 -57.6215      62 -57.6262      63 -57.6256      64 -57.6209      65 -57.6290
      66 -57.6133      67 -57.6132      68 -57.6291      69 -57.6217      70 -57.6166
      71 -57.6179      72 -57.6270      73 -57.6169      74 -57.6219      75 -57.6179
      76 -57.6249      77 -57.6160      78 -57.6274      79 -57.6271      80 -57.6181
      81 -57.6269      82 -57.6157      83 -57.6246      84 -57.6175      85 -57.4019
      86 -57.4444      87 -57.4441      88 -57.4016      89 -57.4444      90 -57.3921
      91 -57.3923      92 -57.4447      93 -57.3977      94 -57.4382      95 -57.4066
      96 -57.4386      97 -57.4382      98 -57.3976      99 -57.4205     100 -57.4167
     101 -57.4258     102 -57.4228     103 -57.4389     104 -57.4069     105 -57.4227
     106 -57.4259     107 -57.4163     108 -57.4202     109 -97.4858     110 -96.5120
     111 -96.5017     112 -96.5219     113 -96.5017     114 -96.5218     115 -79.1395
     116 -79.2433     117 -79.1399     118 -79.2433     119 -79.1707     120 -79.2213
     121 -79.1708     122 -79.2213     123 -79.1772     124 -79.2060     125 -79.1855
     126 -79.2241     127 -79.2056     128 -79.1769     129 -79.1902     130 -79.2110
     131 -79.1863     132 -79.2081     133 -79.1853     134 -79.2240     135 -79.2085
     136 -79.1866     137 -79.1903     138 -79.2112     139 -79.1421     140 -79.2419
     141 -79.1415     142 -79.2411     143 -79.2033     144 -79.1903     145 -79.2030
     146 -79.1900     147 -79.1800     148 -79.2202     149 -79.1718     150 -79.2178
     151 -79.2206     152 -79.1803     153 -79.1715     154 -79.2120     155 -79.1969
     156 -79.2181     157 -79.1720     158 -79.2180     159 -79.2179     160 -79.1966
     161 -79.1712     162 -79.2118     163 -78.7648
 
 
 
 E-fermi :  -2.6994     XC(G=0):  -4.4003     alpha+bet : -3.2905


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -47.8753      1.00000
      2     -46.8723      1.00000
      3     -46.8536      1.00000
      4     -46.4133      1.00000
      5     -46.4132      1.00000
      6     -46.4054      1.00000
      7     -46.3917      1.00000
      8     -46.3915      1.00000
      9     -46.3721      1.00000
     10     -46.3721      1.00000
     11     -46.3654      1.00000
     12     -46.3615      1.00000
     13     -46.3615      1.00000
     14     -46.3554      1.00000
     15     -46.3552      1.00000
     16     -46.3541      1.00000
     17     -46.3443      1.00000
     18     -46.3442      1.00000
     19     -46.1848      1.00000
     20     -46.0851      1.00000
     21     -46.0851      1.00000
     22     -46.0733      1.00000
     23     -46.0729      1.00000
     24     -46.0729      1.00000
     25     -46.0607      1.00000
     26     -46.0596      1.00000
     27     -46.0595      1.00000
     28     -46.0474      1.00000
     29     -46.0473      1.00000
     30     -45.8869      1.00000
     31     -45.8845      1.00000
     32     -45.2810      1.00000
     33     -45.2810      1.00000
     34     -45.2670      1.00000
     35     -45.2501      1.00000
     36     -45.2500      1.00000
     37     -25.7303      1.00000
     38     -25.6924      1.00000
     39     -25.6915      1.00000
     40     -25.6835      1.00000
     41     -25.6815      1.00000
     42     -25.6801      1.00000
     43     -25.5676      1.00000
     44     -25.5524      1.00000
     45     -25.5345      1.00000
     46     -25.5235      1.00000
     47     -25.5234      1.00000
     48     -25.5182      1.00000
     49     -25.5127      1.00000
     50     -25.5127      1.00000
     51     -25.5007      1.00000
     52     -25.5001      1.00000
     53     -25.4902      1.00000
     54     -25.4901      1.00000
     55     -25.4874      1.00000
     56     -25.4793      1.00000
     57     -25.4792      1.00000
     58     -25.4722      1.00000
     59     -25.4691      1.00000
     60     -25.4683      1.00000
     61     -23.4065      1.00000
     62     -23.4043      1.00000
     63     -23.4036      1.00000
     64     -23.3960      1.00000
     65     -23.3950      1.00000
     66     -23.3939      1.00000
     67     -23.2772      1.00000
     68     -23.2695      1.00000
     69     -23.2690      1.00000
     70     -23.2625      1.00000
     71     -23.2606      1.00000
     72     -23.2593      1.00000
     73     -23.2149      1.00000
     74     -23.2018      1.00000
     75     -23.1974      1.00000
     76     -23.1972      1.00000
     77     -23.1888      1.00000
     78     -23.1879      1.00000
     79     -23.1863      1.00000
     80     -23.1806      1.00000
     81     -23.1794      1.00000
     82     -23.1736      1.00000
     83     -23.1718      1.00000
     84     -23.1698      1.00000
     85     -20.9977      1.00000
     86     -20.0287      1.00000
     87     -20.0243      1.00000
     88     -20.0136      1.00000
     89     -20.0131      1.00000
     90     -20.0089      1.00000
     91     -20.0062      1.00000
     92     -19.9925      1.00000
     93     -19.9924      1.00000
     94     -17.5906      1.00000
     95     -17.5864      1.00000
     96     -17.5808      1.00000
     97     -17.5743      1.00000
     98     -17.5701      1.00000
     99     -17.5568      1.00000
    100     -17.5537      1.00000
    101     -17.5493      1.00000
    102     -17.5386      1.00000
    103     -17.5381      1.00000
    104     -17.5366      1.00000
    105     -17.5360      1.00000
    106     -17.5202      1.00000
    107     -17.5201      1.00000
    108     -17.5182      1.00000
    109     -17.5179      1.00000
    110     -16.9524      1.00000
    111     -16.0236      1.00000
    112     -16.0236      1.00000
    113     -16.0140      1.00000
    114     -16.0038      1.00000
    115     -16.0038      1.00000
    116     -14.4769      1.00000
    117     -14.4747      1.00000
    118     -14.4669      1.00000
    119     -14.4581      1.00000
    120     -14.4570      1.00000
    121     -14.4291      1.00000
    122     -14.4279      1.00000
    123     -14.4229      1.00000
    124     -14.3599      1.00000
    125     -14.3587      1.00000
    126     -14.3583      1.00000
    127     -14.3551      1.00000
    128     -14.3433      1.00000
    129     -14.3414      1.00000
    130     -14.3405      1.00000
    131     -14.3397      1.00000
    132     -14.1612      1.00000
    133     -14.0896      1.00000
    134     -14.0848      1.00000
    135     -14.0782      1.00000
    136     -13.7854      1.00000
    137     -13.7841      1.00000
    138     -13.7680      1.00000
    139     -13.7670      1.00000
    140     -11.9850      1.00000
    141     -11.9810      1.00000
    142     -11.9503      1.00000
    143     -11.9483      1.00000
    144     -11.9422      1.00000
    145     -11.8728      1.00000
    146     -11.8712      1.00000
    147     -11.8647      1.00000
    148     -11.6153      1.00000
    149     -11.6098      1.00000
    150     -11.6086      1.00000
    151     -11.5988      1.00000
    152     -11.5970      1.00000
    153     -11.5946      1.00000
    154     -11.5924      1.00000
    155     -11.5921      1.00000
    156     -11.4605      1.00000
    157     -11.4481      1.00000
    158     -11.4474      1.00000
    159     -11.3960      1.00000
    160     -11.2216      1.00000
    161     -11.1409      1.00000
    162     -11.1336      1.00000
    163     -11.1308      1.00000
    164     -11.1294      1.00000
    165     -11.1214      1.00000
    166     -11.1153      1.00000
    167     -11.1109      1.00000
    168     -10.9754      1.00000
    169     -10.9714      1.00000
    170     -10.9696      1.00000
    171     -10.9326      1.00000
    172     -10.9221      1.00000
    173     -10.9191      1.00000
    174     -10.9132      1.00000
    175     -10.9004      1.00000
    176     -10.7446      1.00000
    177     -10.7431      1.00000
    178     -10.7260      1.00000
    179     -10.7249      1.00000
    180     -10.1640      1.00000
    181     -10.1580      1.00000
    182     -10.1539      1.00000
    183     -10.1522      1.00000
    184     -10.1371      1.00000
    185     -10.1369      1.00000
    186     -10.1236      1.00000
    187     -10.1210      1.00000
    188     -10.1160      1.00000
    189     -10.0957      1.00000
    190     -10.0861      1.00000
    191     -10.0736      1.00000
    192     -10.0502      1.00000
    193     -10.0242      1.00000
    194      -9.9734      1.00000
    195      -9.9562      1.00000
    196      -9.9229      1.00000
    197      -9.9188      1.00000
    198      -9.9120      1.00000
    199      -9.9084      1.00000
    200      -9.8973      1.00000
    201      -9.8963      1.00000
    202      -9.8463      1.00000
    203      -9.8441      1.00000
    204      -9.8405      1.00000
    205      -9.8316      1.00000
    206      -9.8300      1.00000
    207      -9.8188      1.00000
    208      -9.8166      1.00000
    209      -9.8153      1.00000
    210      -9.7941      1.00000
    211      -9.7927      1.00000
    212      -9.7120      1.00000
    213      -9.7098      1.00000
    214      -9.7079      1.00000
    215      -9.6451      1.00000
    216      -9.6422      1.00000
    217      -9.6395      1.00000
    218      -9.5988      1.00000
    219      -9.4999      1.00000
    220      -9.4961      1.00000
    221      -9.4900      1.00000
    222      -9.3526      1.00000
    223      -9.3484      1.00000
    224      -9.3047      1.00000
    225      -9.3034      1.00000
    226      -9.3026      1.00000
    227      -9.2805      1.00000
    228      -9.2729      1.00000
    229      -9.2655      1.00000
    230      -9.2626      1.00000
    231      -9.2013      1.00000
    232      -9.1958      1.00000
    233      -9.1924      1.00000
    234      -9.0903      1.00000
    235      -9.0820      1.00000
    236      -9.0798      1.00000
    237      -9.0728      1.00000
    238      -9.0711      1.00000
    239      -9.0627      1.00000
    240      -9.0596      1.00000
    241      -8.8538      1.00000
    242      -8.8401      1.00000
    243      -8.8381      1.00000
    244      -8.6851      1.00000
    245      -7.7400      1.00000
    246      -7.7332      1.00000
    247      -7.7309      1.00000
    248      -7.6821      1.00000
    249      -7.6314      1.00000
    250      -7.5860      1.00000
    251      -7.5778      1.00000
    252      -7.5464      1.00000
    253      -7.5452      1.00000
    254      -7.5418      1.00000
    255      -7.5056      1.00000
    256      -7.5001      1.00000
    257      -7.4978      1.00000
    258      -7.4942      1.00000
    259      -7.4894      1.00000
    260      -7.4649      1.00000
    261      -7.4623      1.00000
    262      -7.4548      1.00000
    263      -7.4519      1.00000
    264      -7.4511      1.00000
    265      -7.4484      1.00000
    266      -7.4447      1.00000
    267      -7.4303      1.00000
    268      -7.4152      1.00000
    269      -7.3965      1.00000
    270      -7.3868      1.00000
    271      -7.3762      1.00000
    272      -7.3345      1.00000
    273      -7.3304      1.00000
    274      -7.3224      1.00000
    275      -7.3079      1.00000
    276      -7.2961      1.00000
    277      -7.2956      1.00000
    278      -7.2790      1.00000
    279      -7.1344      1.00000
    280      -7.1132      1.00000
    281      -6.9185      1.00000
    282      -6.9165      1.00000
    283      -6.9125      1.00000
    284      -6.9063      1.00000
    285      -6.9017      1.00000
    286      -6.8980      1.00000
    287      -6.8963      1.00000
    288      -6.8878      1.00000
    289      -6.8023      1.00000
    290      -6.7556      1.00000
    291      -6.7105      1.00000
    292      -6.6158      1.00000
    293      -6.5850      1.00000
    294      -6.5519      1.00000
    295      -6.5370      1.00000
    296      -6.5239      1.00000
    297      -6.5069      1.00000
    298      -6.4941      1.00000
    299      -6.1888      1.00000
    300      -6.1883      1.00000
    301      -6.1409      1.00000
    302      -6.1380      1.00000
    303      -6.1284      1.00000
    304      -6.1198      1.00000
    305      -6.0879      1.00000
    306      -6.0752      1.00000
    307      -6.0743      1.00000
    308      -6.0717      1.00000
    309      -6.0701      1.00000
    310      -6.0615      1.00000
    311      -6.0537      1.00000
    312      -6.0486      1.00000
    313      -6.0443      1.00000
    314      -6.0404      1.00000
    315      -6.0189      1.00000
    316      -6.0089      1.00000
    317      -6.0046      1.00000
    318      -5.9949      1.00000
    319      -5.9936      1.00000
    320      -5.9907      1.00000
    321      -5.9851      1.00000
    322      -5.9788      1.00000
    323      -5.9766      1.00000
    324      -5.9504      1.00000
    325      -5.9401      1.00000
    326      -5.9400      1.00000
    327      -5.9306      1.00000
    328      -5.9256      1.00000
    329      -5.8588      1.00000
    330      -5.6918      1.00000
    331      -5.6908      1.00000
    332      -5.6901      1.00000
    333      -5.6875      1.00000
    334      -5.6820      1.00000
    335      -5.6812      1.00000
    336      -5.6773      1.00000
    337      -5.6770      1.00000
    338      -5.6722      1.00000
    339      -5.6437      1.00000
    340      -5.6434      1.00000
    341      -5.6211      1.00000
    342      -5.6052      1.00000
    343      -5.5293      1.00000
    344      -5.5147      1.00000
    345      -5.4699      1.00000
    346      -5.4623      1.00000
    347      -5.4590      1.00000
    348      -5.4512      1.00000
    349      -5.4378      1.00000
    350      -5.3979      1.00000
    351      -5.3452      1.00000
    352      -5.3369      1.00000
    353      -5.3214      1.00000
    354      -5.0131      1.00000
    355      -5.0042      1.00000
    356      -5.0042      1.00000
    357      -4.9947      1.00000
    358      -4.9942      1.00000
    359      -4.9847      1.00000
    360      -4.9819      1.00000
    361      -4.9751      1.00000
    362      -4.9675      1.00000
    363      -4.9657      1.00000
    364      -4.9567      1.00000
    365      -4.9447      1.00000
    366      -4.9316      1.00000
    367      -4.9259      1.00000
    368      -4.9188      1.00000
    369      -4.9168      1.00000
    370      -4.9145      1.00000
    371      -4.9094      1.00000
    372      -4.8912      1.00000
    373      -4.8910      1.00000
    374      -4.8866      1.00000
    375      -4.8357      1.00000
    376      -4.8039      1.00000
    377      -4.3314      1.00000
    378      -4.0679      1.00000
    379      -4.0571      1.00000
    380      -4.0535      1.00000
    381      -3.9780      1.00000
    382      -3.9698      1.00000
    383      -3.9517      1.00000
    384      -3.9500      1.00000
    385      -3.9357      1.00000
    386      -3.9200      1.00000
    387      -3.9182      1.00000
    388      -3.8264      1.00000
    389      -3.8193      1.00000
    390      -3.8070      1.00000
    391      -3.8066      1.00000
    392      -3.7985      1.00000
    393      -3.7972      1.00000
    394      -3.7941      1.00000
    395      -3.7856      1.00000
    396      -3.7814      1.00000
    397      -3.7812      1.00000
    398      -3.7691      1.00000
    399      -3.7678      1.00000
    400      -3.3889      1.00000
    401      -2.9512      1.00000
    402      -2.9510      1.00000
    403      -2.9461      1.00000
    404      -2.9370      1.00000
    405      -2.9368      1.00000
    406      -2.8000      1.00000
    407      -2.5760      1.00000
    408      -2.5759      1.00000
    409      -2.5737      1.00000
    410      -2.5735      1.00000
    411      -2.5626      1.00000
    412      -2.5605      1.00000
    413      -2.5485      1.00000
    414      -2.5483      1.00000
    415      -2.5457      1.00000
    416      -2.5452      1.00000
    417      -2.2623      0.00000
    418      -2.2563      0.00000
    419      -0.8875      0.00000
    420      -0.8855      0.00000
    421      -0.8823      0.00000
    422      -0.8816      0.00000
    423      -0.8691      0.00000
    424      -0.8561      0.00000
    425      -0.8538      0.00000
    426      -0.8440      0.00000
    427      -0.7444      0.00000
    428      -0.7245      0.00000
    429      -0.7229      0.00000
    430      -0.6988      0.00000
    431      -0.6773      0.00000
    432      -0.6694      0.00000
    433      -0.6615      0.00000
    434      -0.6362      0.00000
    435      -0.6265      0.00000
    436      -0.3153      0.00000
    437      -0.3103      0.00000
    438      -0.3055      0.00000
    439      -0.3007      0.00000
    440      -0.2962      0.00000
    441      -0.2896      0.00000
    442      -0.2757      0.00000
    443      -0.2740      0.00000
    444      -0.2583      0.00000
    445      -0.2401      0.00000
    446       0.0027      0.00000
    447       0.0425      0.00000
    448       0.0887      0.00000
    449       0.0982      0.00000
    450       0.1050      0.00000
    451       0.1315      0.00000
    452       0.1392      0.00000
    453       0.2174      0.00000
    454       0.2630      0.00000
    455       0.2690      0.00000
    456       0.3874      0.00000
    457       0.4457      0.00000
    458       0.4496      0.00000
    459       0.4541      0.00000
    460       0.5356      0.00000
    461       1.3469      0.00000
    462       1.7155      0.00000
    463       1.9547      0.00000
    464       1.9988      0.00000
    465       2.0193      0.00000
    466       2.1127      0.00000
    467       2.1521      0.00000
    468       2.1558      0.00000
    469       2.1961      0.00000
    470       2.2421      0.00000
    471       2.2829      0.00000
    472       2.3522      0.00000
    473       2.3843      0.00000
    474       2.4442      0.00000
    475       2.4484      0.00000
    476       2.4503      0.00000
    477       2.4662      0.00000
    478       2.4828      0.00000
    479       2.4895      0.00000
    480       2.5127      0.00000
    481       2.5128      0.00000
    482       2.5275      0.00000
    483       2.5375      0.00000
    484       2.5545      0.00000
    485       2.5560      0.00000
    486       2.5618      0.00000
    487       2.5745      0.00000
    488       2.6503      0.00000
    489       2.7198      0.00000
    490       2.7215      0.00000
    491       2.7333      0.00000
    492       2.7401      0.00000
    493       2.8654      0.00000
    494       2.9350      0.00000
    495       2.9788      0.00000
    496       3.1016      0.00000
    497       3.1597      0.00000
    498       3.1646      0.00000
    499       3.2071      0.00000
    500       3.2599      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -47.7230      1.00000
      2     -46.8319      1.00000
      3     -46.8106      1.00000
      4     -45.9168      1.00000
      5     -45.7879      1.00000
      6     -45.7665      1.00000
      7     -45.4274      1.00000
      8     -45.4273      1.00000
      9     -45.4194      1.00000
     10     -45.4062      1.00000
     11     -45.4061      1.00000
     12     -45.4058      1.00000
     13     -45.4058      1.00000
     14     -45.3994      1.00000
     15     -45.3902      1.00000
     16     -45.3901      1.00000
     17     -45.3857      1.00000
     18     -45.3857      1.00000
     19     -45.3781      1.00000
     20     -45.3695      1.00000
     21     -45.3694      1.00000
     22     -45.0426      1.00000
     23     -45.0426      1.00000
     24     -45.0322      1.00000
     25     -45.0199      1.00000
     26     -45.0199      1.00000
     27     -45.0192      1.00000
     28     -45.0192      1.00000
     29     -45.0079      1.00000
     30     -44.9961      1.00000
     31     -44.9961      1.00000
     32     -44.2895      1.00000
     33     -44.2895      1.00000
     34     -44.2780      1.00000
     35     -44.2649      1.00000
     36     -44.2648      1.00000
     37     -25.7280      1.00000
     38     -25.6599      1.00000
     39     -25.6589      1.00000
     40     -25.6510      1.00000
     41     -25.6491      1.00000
     42     -25.6477      1.00000
     43     -25.5659      1.00000
     44     -25.5505      1.00000
     45     -25.5325      1.00000
     46     -25.4911      1.00000
     47     -25.4910      1.00000
     48     -25.4862      1.00000
     49     -25.4806      1.00000
     50     -25.4805      1.00000
     51     -25.4678      1.00000
     52     -25.4672      1.00000
     53     -25.4574      1.00000
     54     -25.4570      1.00000
     55     -25.4544      1.00000
     56     -25.4463      1.00000
     57     -25.4462      1.00000
     58     -25.4394      1.00000
     59     -25.4364      1.00000
     60     -25.4355      1.00000
     61     -23.4049      1.00000
     62     -23.3550      1.00000
     63     -23.3548      1.00000
     64     -23.3471      1.00000
     65     -23.3460      1.00000
     66     -23.3449      1.00000
     67     -23.2764      1.00000
     68     -23.2203      1.00000
     69     -23.2197      1.00000
     70     -23.2143      1.00000
     71     -23.2136      1.00000
     72     -23.2117      1.00000
     73     -23.2103      1.00000
     74     -23.2007      1.00000
     75     -23.1488      1.00000
     76     -23.1486      1.00000
     77     -23.1403      1.00000
     78     -23.1396      1.00000
     79     -23.1374      1.00000
     80     -23.1319      1.00000
     81     -23.1307      1.00000
     82     -23.1252      1.00000
     83     -23.1235      1.00000
     84     -23.1213      1.00000
     85     -20.5476      1.00000
     86     -20.0308      1.00000
     87     -20.0265      1.00000
     88     -20.0159      1.00000
     89     -20.0154      1.00000
     90     -20.0124      1.00000
     91     -20.0098      1.00000
     92     -19.9963      1.00000
     93     -19.9961      1.00000
     94     -17.5907      1.00000
     95     -17.5877      1.00000
     96     -17.5819      1.00000
     97     -17.5752      1.00000
     98     -17.5717      1.00000
     99     -17.5580      1.00000
    100     -17.5552      1.00000
    101     -17.5508      1.00000
    102     -17.5398      1.00000
    103     -17.5393      1.00000
    104     -17.5386      1.00000
    105     -17.5381      1.00000
    106     -17.5232      1.00000
    107     -17.5231      1.00000
    108     -17.5212      1.00000
    109     -17.5208      1.00000
    110     -16.6644      1.00000
    111     -15.8859      1.00000
    112     -15.8858      1.00000
    113     -15.8731      1.00000
    114     -15.8585      1.00000
    115     -15.8585      1.00000
    116     -14.4770      1.00000
    117     -14.4747      1.00000
    118     -14.4660      1.00000
    119     -14.4585      1.00000
    120     -14.4574      1.00000
    121     -14.4291      1.00000
    122     -14.4268      1.00000
    123     -14.4220      1.00000
    124     -14.3643      1.00000
    125     -14.3612      1.00000
    126     -14.3607      1.00000
    127     -14.3596      1.00000
    128     -14.3488      1.00000
    129     -14.3470      1.00000
    130     -14.3460      1.00000
    131     -14.3452      1.00000
    132     -14.1498      1.00000
    133     -14.0779      1.00000
    134     -14.0692      1.00000
    135     -14.0618      1.00000
    136     -13.7865      1.00000
    137     -13.7852      1.00000
    138     -13.7708      1.00000
    139     -13.7699      1.00000
    140     -11.9569      1.00000
    141     -11.9435      1.00000
    142     -11.9113      1.00000
    143     -11.9097      1.00000
    144     -11.9062      1.00000
    145     -11.8362      1.00000
    146     -11.8231      1.00000
    147     -11.8209      1.00000
    148     -11.5858      1.00000
    149     -11.5856      1.00000
    150     -11.5808      1.00000
    151     -11.5667      1.00000
    152     -11.5640      1.00000
    153     -11.5628      1.00000
    154     -11.5580      1.00000
    155     -11.5557      1.00000
    156     -11.4151      1.00000
    157     -11.4027      1.00000
    158     -11.3900      1.00000
    159     -11.3304      1.00000
    160     -11.1944      1.00000
    161     -11.1134      1.00000
    162     -11.1072      1.00000
    163     -11.1010      1.00000
    164     -11.0981      1.00000
    165     -11.0908      1.00000
    166     -11.0723      1.00000
    167     -11.0668      1.00000
    168     -10.9320      1.00000
    169     -10.9115      1.00000
    170     -10.9094      1.00000
    171     -10.8682      1.00000
    172     -10.8535      1.00000
    173     -10.8425      1.00000
    174     -10.8290      1.00000
    175     -10.8221      1.00000
    176     -10.7318      1.00000
    177     -10.7304      1.00000
    178     -10.7090      1.00000
    179     -10.7075      1.00000
    180     -10.1438      1.00000
    181     -10.1396      1.00000
    182     -10.1195      1.00000
    183     -10.1028      1.00000
    184     -10.1027      1.00000
    185     -10.0904      1.00000
    186     -10.0857      1.00000
    187     -10.0813      1.00000
    188     -10.0803      1.00000
    189     -10.0162      1.00000
    190      -9.9954      1.00000
    191      -9.9862      1.00000
    192      -9.9514      1.00000
    193      -9.9480      1.00000
    194      -9.9417      1.00000
    195      -9.9310      1.00000
    196      -9.8710      1.00000
    197      -9.8667      1.00000
    198      -9.8583      1.00000
    199      -9.8564      1.00000
    200      -9.8450      1.00000
    201      -9.8446      1.00000
    202      -9.8240      1.00000
    203      -9.8171      1.00000
    204      -9.8142      1.00000
    205      -9.8045      1.00000
    206      -9.8030      1.00000
    207      -9.8005      1.00000
    208      -9.7995      1.00000
    209      -9.7988      1.00000
    210      -9.7725      1.00000
    211      -9.7711      1.00000
    212      -9.6956      1.00000
    213      -9.6946      1.00000
    214      -9.6926      1.00000
    215      -9.6309      1.00000
    216      -9.6228      1.00000
    217      -9.6197      1.00000
    218      -9.5776      1.00000
    219      -9.4816      1.00000
    220      -9.4812      1.00000
    221      -9.4676      1.00000
    222      -9.3305      1.00000
    223      -9.3173      1.00000
    224      -9.2822      1.00000
    225      -9.2736      1.00000
    226      -9.2692      1.00000
    227      -9.2640      1.00000
    228      -9.2598      1.00000
    229      -9.2475      1.00000
    230      -9.2402      1.00000
    231      -9.1815      1.00000
    232      -9.1644      1.00000
    233      -9.1612      1.00000
    234      -9.0789      1.00000
    235      -9.0640      1.00000
    236      -9.0618      1.00000
    237      -9.0519      1.00000
    238      -9.0488      1.00000
    239      -9.0391      1.00000
    240      -9.0363      1.00000
    241      -8.8365      1.00000
    242      -8.8105      1.00000
    243      -8.8085      1.00000
    244      -8.1416      1.00000
    245      -7.6693      1.00000
    246      -7.6387      1.00000
    247      -7.5958      1.00000
    248      -7.5922      1.00000
    249      -7.5356      1.00000
    250      -7.5257      1.00000
    251      -7.5217      1.00000
    252      -7.4869      1.00000
    253      -7.4680      1.00000
    254      -7.4613      1.00000
    255      -7.4601      1.00000
    256      -7.4499      1.00000
    257      -7.4490      1.00000
    258      -7.4461      1.00000
    259      -7.4452      1.00000
    260      -7.4208      1.00000
    261      -7.4172      1.00000
    262      -7.3955      1.00000
    263      -7.3796      1.00000
    264      -7.3573      1.00000
    265      -7.3429      1.00000
    266      -7.3335      1.00000
    267      -7.3141      1.00000
    268      -7.3052      1.00000
    269      -7.2902      1.00000
    270      -7.2864      1.00000
    271      -7.2779      1.00000
    272      -7.2773      1.00000
    273      -7.2647      1.00000
    274      -7.1494      1.00000
    275      -7.1490      1.00000
    276      -7.1390      1.00000
    277      -7.1363      1.00000
    278      -7.1357      1.00000
    279      -7.0401      1.00000
    280      -7.0222      1.00000
    281      -6.8808      1.00000
    282      -6.8543      1.00000
    283      -6.8517      1.00000
    284      -6.8051      1.00000
    285      -6.7996      1.00000
    286      -6.7895      1.00000
    287      -6.7790      1.00000
    288      -6.7461      1.00000
    289      -6.5784      1.00000
    290      -6.5425      1.00000
    291      -6.4940      1.00000
    292      -6.4745      1.00000
    293      -6.4047      1.00000
    294      -6.3497      1.00000
    295      -6.3352      1.00000
    296      -6.3183      1.00000
    297      -6.3183      1.00000
    298      -6.3088      1.00000
    299      -6.0319      1.00000
    300      -6.0181      1.00000
    301      -6.0147      1.00000
    302      -6.0051      1.00000
    303      -5.9931      1.00000
    304      -5.9824      1.00000
    305      -5.9815      1.00000
    306      -5.9744      1.00000
    307      -5.9709      1.00000
    308      -5.9707      1.00000
    309      -5.9628      1.00000
    310      -5.9497      1.00000
    311      -5.9474      1.00000
    312      -5.9434      1.00000
    313      -5.9422      1.00000
    314      -5.9377      1.00000
    315      -5.9363      1.00000
    316      -5.9327      1.00000
    317      -5.9234      1.00000
    318      -5.9136      1.00000
    319      -5.8828      1.00000
    320      -5.8813      1.00000
    321      -5.8713      1.00000
    322      -5.8626      1.00000
    323      -5.8624      1.00000
    324      -5.8593      1.00000
    325      -5.8501      1.00000
    326      -5.8398      1.00000
    327      -5.8362      1.00000
    328      -5.8305      1.00000
    329      -5.8234      1.00000
    330      -5.6042      1.00000
    331      -5.5887      1.00000
    332      -5.5529      1.00000
    333      -5.5501      1.00000
    334      -5.5468      1.00000
    335      -5.5451      1.00000
    336      -5.5449      1.00000
    337      -5.5423      1.00000
    338      -5.5416      1.00000
    339      -5.5250      1.00000
    340      -5.5239      1.00000
    341      -5.5109      1.00000
    342      -5.5091      1.00000
    343      -5.4050      1.00000
    344      -5.3944      1.00000
    345      -5.3767      1.00000
    346      -5.3653      1.00000
    347      -5.3625      1.00000
    348      -5.3554      1.00000
    349      -5.3321      1.00000
    350      -5.3313      1.00000
    351      -5.2168      1.00000
    352      -5.1862      1.00000
    353      -5.1800      1.00000
    354      -4.9899      1.00000
    355      -4.9853      1.00000
    356      -4.9838      1.00000
    357      -4.9509      1.00000
    358      -4.9459      1.00000
    359      -4.9436      1.00000
    360      -4.9431      1.00000
    361      -4.9414      1.00000
    362      -4.8865      1.00000
    363      -4.8849      1.00000
    364      -4.8848      1.00000
    365      -4.7609      1.00000
    366      -4.7290      1.00000
    367      -4.3637      1.00000
    368      -4.3636      1.00000
    369      -4.3564      1.00000
    370      -4.3534      1.00000
    371      -4.3533      1.00000
    372      -4.3462      1.00000
    373      -4.3461      1.00000
    374      -4.3452      1.00000
    375      -4.3348      1.00000
    376      -4.3345      1.00000
    377      -4.0382      1.00000
    378      -3.7385      1.00000
    379      -3.7365      1.00000
    380      -3.7221      1.00000
    381      -3.7049      1.00000
    382      -3.7035      1.00000
    383      -3.6814      1.00000
    384      -3.6768      1.00000
    385      -3.4209      1.00000
    386      -3.3387      1.00000
    387      -3.3377      1.00000
    388      -3.3375      1.00000
    389      -3.3367      1.00000
    390      -3.3280      1.00000
    391      -3.3239      1.00000
    392      -3.3227      1.00000
    393      -3.3159      1.00000
    394      -3.3063      1.00000
    395      -3.3055      1.00000
    396      -3.2990      1.00000
    397      -3.2978      1.00000
    398      -3.2887      1.00000
    399      -3.2683      1.00000
    400      -2.7502      1.00000
    401      -2.6406      0.00000
    402      -2.1724      0.00000
    403      -2.1669      0.00000
    404      -1.9636      0.00000
    405      -1.9631      0.00000
    406      -1.9552      0.00000
    407      -1.9456      0.00000
    408      -1.9452      0.00000
    409      -1.5315      0.00000
    410      -1.5314      0.00000
    411      -1.5308      0.00000
    412      -1.5307      0.00000
    413      -1.5202      0.00000
    414      -1.5197      0.00000
    415      -1.5095      0.00000
    416      -1.5093      0.00000
    417      -1.5091      0.00000
    418      -1.5089      0.00000
    419      -0.8907      0.00000
    420      -0.8876      0.00000
    421      -0.8860      0.00000
    422      -0.8800      0.00000
    423      -0.8701      0.00000
    424      -0.8597      0.00000
    425      -0.8592      0.00000
    426      -0.8477      0.00000
    427      -0.7369      0.00000
    428      -0.7255      0.00000
    429      -0.7245      0.00000
    430      -0.6802      0.00000
    431      -0.6413      0.00000
    432      -0.5970      0.00000
    433      -0.5886      0.00000
    434      -0.5300      0.00000
    435      -0.5055      0.00000
    436       0.0417      0.00000
    437       0.0645      0.00000
    438       0.0863      0.00000
    439       0.0963      0.00000
    440       0.1035      0.00000
    441       0.1389      0.00000
    442       0.1420      0.00000
    443       0.1482      0.00000
    444       0.1543      0.00000
    445       0.1660      0.00000
    446       0.1674      0.00000
    447       0.1803      0.00000
    448       0.1862      0.00000
    449       0.2023      0.00000
    450       0.2317      0.00000
    451       0.3968      0.00000
    452       0.4126      0.00000
    453       0.4658      0.00000
    454       0.5167      0.00000
    455       0.6691      0.00000
    456       0.6711      0.00000
    457       0.6895      0.00000
    458       0.7048      0.00000
    459       0.7074      0.00000
    460       0.8454      0.00000
    461       1.3656      0.00000
    462       1.7183      0.00000
    463       2.0158      0.00000
    464       2.0407      0.00000
    465       2.0631      0.00000
    466       2.1335      0.00000
    467       2.1628      0.00000
    468       2.1634      0.00000
    469       2.2574      0.00000
    470       2.2793      0.00000
    471       2.3291      0.00000
    472       2.4094      0.00000
    473       2.4267      0.00000
    474       2.4411      0.00000
    475       2.4463      0.00000
    476       2.4495      0.00000
    477       2.4611      0.00000
    478       2.4899      0.00000
    479       2.5056      0.00000
    480       2.5068      0.00000
    481       2.5130      0.00000
    482       2.5359      0.00000
    483       2.5595      0.00000
    484       2.5757      0.00000
    485       2.5783      0.00000
    486       2.5788      0.00000
    487       2.5876      0.00000
    488       2.6723      0.00000
    489       2.7152      0.00000
    490       2.7166      0.00000
    491       2.7387      0.00000
    492       2.8547      0.00000
    493       2.9739      0.00000
    494       2.9849      0.00000
    495       3.0453      0.00000
    496       3.1344      0.00000
    497       3.1731      0.00000
    498       3.1900      0.00000
    499       3.2471      0.00000
    500       3.2948      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.323  -4.001  -0.000   0.001   0.002
 -4.001  -6.802  -0.001   0.003   0.005
 -0.000  -0.001  -0.343  -0.000  -0.001
  0.001   0.003  -0.000  -0.342   0.002
  0.002   0.005  -0.001   0.002  -0.339
 pseudopotential strength for first ion, spin component:           2
 -2.323  -4.000  -0.000   0.001   0.002
 -4.000  -6.802  -0.001   0.003   0.005
 -0.000  -0.001  -0.343  -0.000  -0.001
  0.001   0.003  -0.000  -0.342   0.002
  0.002   0.005  -0.001   0.002  -0.339
 total augmentation occupancy for first ion, spin component:           1
  3.327  -0.563   0.067  -0.224  -0.404
 -0.563   0.109  -0.011   0.038   0.068
  0.067  -0.011   0.010  -0.004  -0.007
 -0.224   0.038  -0.004   0.021   0.025
 -0.404   0.068  -0.007   0.025   0.052
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.632   0.049   0.000   0.681
  2        0.635   0.049   0.000   0.684
  3        0.635   0.049   0.000   0.684
  4        0.632   0.049   0.000   0.681
  5        0.636   0.049   0.000   0.684
  6        0.632   0.049   0.000   0.681
  7        0.632   0.049   0.000   0.681
  8        0.636   0.049   0.000   0.684
  9        0.632   0.049   0.000   0.681
 10        0.636   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        0.634   0.049   0.000   0.683
 19        0.635   0.049   0.000   0.684
 20        0.632   0.049   0.000   0.681
 21        0.634   0.049   0.000   0.683
 22        0.634   0.049   0.000   0.683
 23        0.634   0.049   0.000   0.682
 24        0.634   0.049   0.000   0.682
 25        0.327   6.277   5.896  12.500
 26        0.363   6.381   5.845  12.590
 27        0.332   6.309   5.818  12.458
 28        0.356   6.224   5.971  12.550
 29        0.331   6.309   5.818  12.458
 30        0.357   6.224   5.973  12.554
 31        0.332   6.309   5.819  12.460
 32        0.356   6.224   5.970  12.551
 33        0.331   6.309   5.818  12.458
 34        0.357   6.224   5.973  12.554
 35        0.332   6.309   5.819  12.460
 36        0.356   6.224   5.970  12.551
 37        0.867   1.711   0.000   2.577
 38        0.867   1.711   0.000   2.577
 39        0.867   1.711   0.000   2.577
 40        0.867   1.711   0.000   2.578
 41        0.864   1.703   0.000   2.567
 42        0.864   1.702   0.000   2.566
 43        0.864   1.702   0.000   2.566
 44        0.864   1.703   0.000   2.567
 45        0.864   1.703   0.000   2.567
 46        0.864   1.702   0.000   2.567
 47        0.865   1.703   0.000   2.568
 48        0.864   1.704   0.000   2.568
 49        0.864   1.702   0.000   2.566
 50        0.864   1.703   0.000   2.567
 51        0.864   1.702   0.000   2.566
 52        0.864   1.703   0.000   2.567
 53        0.864   1.703   0.000   2.568
 54        0.864   1.704   0.000   2.568
 55        0.864   1.704   0.000   2.568
 56        0.864   1.703   0.000   2.568
 57        0.864   1.704   0.000   2.568
 58        0.864   1.703   0.000   2.568
 59        0.864   1.703   0.000   2.567
 60        0.864   1.702   0.000   2.566
 61        0.866   1.790   0.000   2.657
 62        0.866   1.790   0.000   2.656
 63        0.866   1.790   0.000   2.657
 64        0.866   1.790   0.000   2.657
 65        0.865   1.787   0.000   2.653
 66        0.865   1.785   0.000   2.650
 67        0.865   1.785   0.000   2.650
 68        0.865   1.787   0.000   2.653
 69        0.865   1.787   0.000   2.652
 70        0.865   1.786   0.000   2.652
 71        0.866   1.788   0.000   2.654
 72        0.866   1.788   0.000   2.654
 73        0.865   1.786   0.000   2.651
 74        0.865   1.787   0.000   2.652
 75        0.865   1.786   0.000   2.651
 76        0.865   1.787   0.000   2.652
 77        0.866   1.787   0.000   2.653
 78        0.866   1.788   0.000   2.654
 79        0.866   1.788   0.000   2.654
 80        0.866   1.788   0.000   2.654
 81        0.866   1.788   0.000   2.654
 82        0.866   1.788   0.000   2.653
 83        0.865   1.787   0.000   2.652
 84        0.865   1.786   0.000   2.651
 85        0.876   1.760   0.000   2.636
 86        0.875   1.762   0.000   2.637
 87        0.875   1.762   0.000   2.637
 88        0.876   1.761   0.000   2.636
 89        0.875   1.761   0.000   2.636
 90        0.875   1.758   0.000   2.633
 91        0.875   1.758   0.000   2.633
 92        0.875   1.761   0.000   2.636
 93        0.875   1.759   0.000   2.634
 94        0.875   1.761   0.000   2.636
 95        0.876   1.761   0.000   2.636
 96        0.875   1.762   0.000   2.637
 97        0.875   1.761   0.000   2.636
 98        0.875   1.759   0.000   2.634
 99        0.875   1.760   0.000   2.634
100        0.875   1.759   0.000   2.634
101        0.875   1.760   0.000   2.635
102        0.875   1.760   0.000   2.635
103        0.875   1.762   0.000   2.637
104        0.876   1.761   0.000   2.636
105        0.875   1.760   0.000   2.635
106        0.875   1.760   0.000   2.635
107        0.875   1.759   0.000   2.634
108        0.875   1.760   0.000   2.634
109        1.611   3.444   0.000   5.055
110        1.603   3.489   0.000   5.092
111        1.604   3.487   0.000   5.091
112        1.603   3.490   0.000   5.093
113        1.604   3.487   0.000   5.091
114        1.603   3.490   0.000   5.093
115        1.577   3.547   0.000   5.123
116        1.576   3.545   0.000   5.121
117        1.577   3.547   0.000   5.123
118        1.576   3.545   0.000   5.121
119        1.577   3.542   0.000   5.118
120        1.573   3.547   0.000   5.119
121        1.577   3.542   0.000   5.118
122        1.573   3.547   0.000   5.119
123        1.577   3.542   0.000   5.119
124        1.573   3.547   0.000   5.119
125        1.577   3.542   0.000   5.119
126        1.573   3.547   0.000   5.119
127        1.573   3.546   0.000   5.119
128        1.577   3.542   0.000   5.119
129        1.577   3.543   0.000   5.119
130        1.573   3.546   0.000   5.119
131        1.577   3.543   0.000   5.120
132        1.573   3.547   0.000   5.120
133        1.577   3.542   0.000   5.119
134        1.573   3.547   0.000   5.119
135        1.573   3.547   0.000   5.120
136        1.577   3.543   0.000   5.120
137        1.577   3.543   0.000   5.119
138        1.573   3.546   0.000   5.119
139        1.577   3.547   0.000   5.123
140        1.576   3.545   0.000   5.121
141        1.577   3.547   0.000   5.123
142        1.576   3.545   0.000   5.121
143        1.573   3.546   0.000   5.119
144        1.577   3.543   0.000   5.120
145        1.573   3.546   0.000   5.119
146        1.577   3.543   0.000   5.120
147        1.577   3.542   0.000   5.118
148        1.573   3.546   0.000   5.119
149        1.577   3.542   0.000   5.119
150        1.573   3.547   0.000   5.120
151        1.573   3.546   0.000   5.119
152        1.577   3.542   0.000   5.119
153        1.577   3.542   0.000   5.119
154        1.573   3.547   0.000   5.119
155        1.577   3.543   0.000   5.120
156        1.573   3.547   0.000   5.120
157        1.577   3.542   0.000   5.119
158        1.573   3.547   0.000   5.120
159        1.573   3.547   0.000   5.120
160        1.577   3.543   0.000   5.120
161        1.577   3.542   0.000   5.119
162        1.573   3.547   0.000   5.119
163        1.613   3.248   0.000   4.862
------------------------------------------------
tot      168.710 396.819  70.688 636.216
 


 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        0.012   0.049   0.191   0.252
 26        0.004   0.088   0.049   0.141
 27        0.003   0.007   1.232   1.241
 28        0.006   0.008   1.295   1.309
 29        0.003   0.007   1.231   1.241
 30        0.006   0.008   1.292   1.306
 31        0.003   0.007   1.232   1.241
 32        0.006   0.008   1.297   1.311
 33        0.003   0.007   1.231   1.241
 34        0.006   0.008   1.292   1.306
 35        0.003   0.007   1.232   1.241
 36        0.006   0.008   1.297   1.311
 37        0.001   0.000   0.000   0.001
 38        0.001   0.000   0.000   0.001
 39        0.001   0.000   0.000   0.001
 40        0.001   0.000   0.000   0.001
 41       -0.001  -0.007   0.000  -0.008
 42       -0.001  -0.007   0.000  -0.008
 43       -0.001  -0.007   0.000  -0.008
 44       -0.001  -0.007   0.000  -0.008
 45       -0.001  -0.007   0.000  -0.008
 46       -0.001  -0.007   0.000  -0.008
 47       -0.001  -0.007   0.000  -0.008
 48       -0.001  -0.007   0.000  -0.008
 49       -0.001  -0.007   0.000  -0.008
 50       -0.001  -0.007   0.000  -0.008
 51       -0.001  -0.007   0.000  -0.008
 52       -0.001  -0.007   0.000  -0.008
 53       -0.001  -0.007   0.000  -0.008
 54       -0.001  -0.007   0.000  -0.008
 55       -0.001  -0.007   0.000  -0.008
 56       -0.001  -0.007   0.000  -0.008
 57       -0.001  -0.007   0.000  -0.008
 58       -0.001  -0.007   0.000  -0.008
 59       -0.001  -0.007   0.000  -0.008
 60       -0.001  -0.007   0.000  -0.008
 61        0.000   0.002   0.000   0.003
 62        0.000   0.002   0.000   0.003
 63        0.000   0.002   0.000   0.003
 64        0.000   0.002   0.000   0.003
 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  -0.004   0.000  -0.004
 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  -0.004
 89       -0.000  -0.006   0.000  -0.007
 90       -0.000  -0.006   0.000  -0.006
 91       -0.000  -0.006   0.000  -0.006
 92       -0.000  -0.006   0.000  -0.007
 93       -0.000  -0.006   0.000  -0.006
 94       -0.000  -0.006   0.000  -0.007
 95       -0.000  -0.004   0.000  -0.004
 96       -0.000  -0.004   0.000  -0.004
 97       -0.000  -0.006   0.000  -0.007
 98       -0.000  -0.006   0.000  -0.006
 99       -0.000  -0.006   0.000  -0.006
100       -0.000  -0.006   0.000  -0.006
101       -0.000  -0.004   0.000  -0.004
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  -0.006   0.000  -0.006
108       -0.000  -0.006   0.000  -0.006
109        0.005   0.201   0.000   0.206
110        0.002   0.111   0.000   0.113
111        0.002   0.114   0.000   0.117
112        0.002   0.108   0.000   0.110
113        0.002   0.114   0.000   0.117
114        0.002   0.108   0.000   0.110
115        0.001  -0.000   0.000   0.000
116       -0.000  -0.000   0.000  -0.000
117        0.001  -0.000   0.000   0.000
118       -0.000  -0.000   0.000  -0.000
119        0.000   0.027   0.000   0.027
120        0.001   0.025   0.000   0.026
121        0.000   0.027   0.000   0.027
122        0.001   0.025   0.000   0.026
123        0.000   0.026   0.000   0.026
124        0.001   0.026   0.000   0.026
125        0.000   0.027   0.000   0.027
126        0.001   0.025   0.000   0.026
127        0.001   0.026   0.000   0.026
128        0.000   0.026   0.000   0.026
129        0.000   0.026   0.000   0.026
130        0.001   0.026   0.000   0.027
131        0.000   0.025   0.000   0.026
132        0.001   0.026   0.000   0.027
133        0.000   0.027   0.000   0.027
134        0.001   0.025   0.000   0.026
135        0.001   0.026   0.000   0.027
136        0.000   0.025   0.000   0.026
137        0.000   0.026   0.000   0.026
138        0.001   0.026   0.000   0.027
139        0.001  -0.000   0.000   0.000
140       -0.000  -0.000   0.000  -0.000
141        0.001  -0.000   0.000   0.000
142       -0.000  -0.000   0.000  -0.000
143        0.001   0.026   0.000   0.027
144        0.000   0.025   0.000   0.026
145        0.001   0.026   0.000   0.027
146        0.000   0.025   0.000   0.026
147        0.000   0.027   0.000   0.027
148        0.001   0.025   0.000   0.026
149        0.000   0.027   0.000   0.027
150        0.001   0.025   0.000   0.026
151        0.001   0.025   0.000   0.026
152        0.000   0.027   0.000   0.027
153        0.000   0.026   0.000   0.026
154        0.001   0.025   0.000   0.026
155        0.000   0.026   0.000   0.026
156        0.001   0.026   0.000   0.027
157        0.000   0.027   0.000   0.027
158        0.001   0.025   0.000   0.026
159        0.001   0.026   0.000   0.027
160        0.000   0.026   0.000   0.026
161        0.000   0.026   0.000   0.026
162        0.001   0.025   0.000   0.026
163        0.003   0.231   0.000   0.234
------------------------------------------------
tot        0.082   2.022  12.871  14.975
 
    FORLOC:  cpu time    0.1875: real time    0.1875
    FORNL :  cpu time    7.0102: real time    7.0118
    STRESS:  cpu time    9.2363: real time    9.2386
    FORCOR:  cpu time    0.7860: real time    0.7863
    OFIELD:  cpu time    0.0018: real time    0.0018

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

         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)  -10.78733

 E6    (eV) :    -7.2999
 E8    (eV) :    -3.4874
 % E8        : 32.33
    FORVDW:  cpu time    1.2854: real time    1.2859

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   730.30866   730.30866   730.30866
  Ewald   11207.01580 11003.34955 10682.85606   -32.96120  -457.97225   -44.81228
  Hartree 27871.69898 28029.34908 27722.92201   -32.21964  -437.95277   -44.16157
  E(xc)   -3627.89954 -3629.20165 -3629.21810    -0.00043    -0.02465     0.00065
  Local  -50385.63571-50404.52702-49778.30033    65.18038   894.93429    88.99577
  n-local -1288.46460 -1295.18972 -1295.12374     0.08780     0.12614     0.12546
  augment  1106.88580  1127.44738  1127.44351     0.02051     0.00037     0.02439
  Kinetic 14391.59336 14445.80498 14446.04813    -0.18794     0.56728    -0.26870
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.46408    -5.53709    -5.52809     0.00217     0.01465     0.00424
  -------------------------------------------------------------------------------------
  Total       0.03867     1.80417     1.40810    -0.07837    -0.30692    -0.09204
  in kB       0.01279     0.59674     0.46574    -0.02592    -0.10152    -0.03044
  external pressure =        0.36 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
 -----------------------------------------------------------------------------------------------
   -.676E+02 0.324E+02 -.287E+02   0.728E+02 -.333E+02 0.316E+02   -.524E+01 0.872E+00 -.291E+01
   0.746E+02 -.329E+02 0.300E+02   -.798E+02 0.338E+02 -.329E+02   0.519E+01 -.889E+00 0.292E+01
   0.746E+02 0.393E+02 -.210E+02   -.798E+02 -.423E+02 0.209E+02   0.519E+01 0.304E+01 0.134E+00
   -.676E+02 -.379E+02 0.209E+02   0.728E+02 0.409E+02 -.208E+02   -.524E+01 -.303E+01 -.149E+00
   0.753E+01 0.391E+01 0.879E+02   -.938E+01 -.500E+01 -.935E+02   0.184E+01 0.109E+01 0.562E+01
   -.602E+01 -.330E+01 -.800E+02   0.789E+01 0.436E+01 0.857E+02   -.186E+01 -.105E+01 -.567E+01
   -.605E+01 -.743E+02 -.298E+02   0.791E+01 0.793E+02 0.327E+02   -.186E+01 -.499E+01 -.288E+01
   0.752E+01 0.816E+02 0.330E+02   -.937E+01 -.865E+02 -.359E+02   0.184E+01 0.494E+01 0.290E+01
   -.628E+02 0.415E+02 -.292E+02   0.662E+02 -.456E+02 0.322E+02   -.336E+01 0.410E+01 -.293E+01
   0.657E+02 -.472E+02 0.335E+02   -.691E+02 0.513E+02 -.364E+02   0.338E+01 -.408E+01 0.286E+01
   -.680E+02 0.381E+02 -.215E+02   0.732E+02 -.411E+02 0.213E+02   -.524E+01 0.303E+01 0.157E+00
   0.741E+02 -.390E+02 0.205E+02   -.793E+02 0.420E+02 -.204E+02   0.520E+01 -.304E+01 -.123E+00
   0.657E+02 0.474E+02 -.333E+02   -.691E+02 -.514E+02 0.362E+02   0.338E+01 0.405E+01 -.289E+01
   -.628E+02 -.414E+02 0.294E+02   0.662E+02 0.455E+02 -.323E+02   -.336E+01 -.413E+01 0.289E+01
   0.496E+01 -.774E+02 -.329E+02   -.686E+01 0.823E+02 0.357E+02   0.190E+01 -.497E+01 -.285E+01
   -.868E+01 0.782E+02 0.298E+02   0.105E+02 -.832E+02 -.328E+02   -.182E+01 0.495E+01 0.293E+01
   -.254E+01 -.853E+01 0.847E+02   0.249E+01 0.107E+02 -.904E+02   0.542E-01 -.214E+01 0.565E+01
   -.244E+01 0.735E+01 -.841E+02   0.239E+01 -.951E+01 0.898E+02   0.541E-01 0.216E+01 -.565E+01
   0.741E+02 0.323E+02 -.299E+02   -.793E+02 -.332E+02 0.328E+02   0.520E+01 0.898E+00 -.291E+01
   -.680E+02 -.330E+02 0.287E+02   0.732E+02 0.338E+02 -.316E+02   -.524E+01 -.864E+00 0.291E+01
   -.245E+01 -.817E+02 -.211E+02   0.240E+01 0.878E+02 0.210E+02   0.539E-01 -.604E+01 0.148E+00
   -.254E+01 0.827E+02 0.202E+02   0.249E+01 -.888E+02 -.201E+02   0.531E-01 0.604E+01 -.134E+00
   -.864E+01 0.200E+01 0.837E+02   0.105E+02 -.311E+01 -.894E+02   -.181E+01 0.111E+01 0.565E+01
   0.497E+01 -.517E+01 -.839E+02   -.687E+01 0.620E+01 0.895E+02   0.190E+01 -.103E+01 -.564E+01
   -.866E+03 -.315E+01 -.426E+01   0.869E+03 0.315E+01 0.426E+01   -.233E+01 0.369E-02 0.361E-02
   0.809E+03 -.198E+01 -.290E+01   -.813E+03 0.197E+01 0.290E+01   0.457E+01 0.122E-02 0.379E-02
   -.998E+01 -.504E+03 -.713E+03   0.999E+01 0.505E+03 0.713E+03   -.152E-01 -.213E+00 -.307E+00
   -.108E+02 0.669E+03 0.946E+03   0.108E+02 -.666E+03 -.942E+03   0.440E-01 -.291E+01 -.411E+01
   -.440E+03 0.247E+03 -.701E+03   0.440E+03 -.247E+03 0.702E+03   -.227E+00 0.117E+00 -.340E+00
   0.579E+03 -.339E+03 0.955E+03   -.577E+03 0.338E+03 -.951E+03   -.247E+01 0.146E+01 -.411E+01
   -.453E+03 0.756E+03 -.797E+01   0.453E+03 -.756E+03 0.797E+01   -.182E+00 0.279E+00 -.228E-02
   0.567E+03 -.100E+04 -.821E+01   -.565E+03 0.999E+03 0.818E+01   -.248E+01 0.440E+01 0.304E-01
   -.440E+03 -.744E+03 -.150E+01   0.440E+03 0.744E+03 0.150E+01   -.228E+00 -.359E+00 -.327E-02
   0.579E+03 0.101E+04 -.714E+00   -.577E+03 -.101E+04 0.712E+00   -.247E+01 -.436E+01 0.109E-02
   -.453E+03 -.260E+03 0.710E+03   0.453E+03 0.260E+03 -.710E+03   -.180E+00 -.934E-01 0.264E+00
   0.568E+03 0.327E+03 -.948E+03   -.565E+03 -.326E+03 0.944E+03   -.248E+01 -.144E+01 0.416E+01
   0.903E+01 0.213E+02 0.258E+03   -.884E+01 -.199E+02 -.263E+03   -.191E+00 -.140E+01 0.569E+01
   0.962E+01 -.230E+02 -.259E+03   -.944E+01 0.216E+02 0.264E+03   -.184E+00 0.140E+01 -.568E+01
   0.963E+01 -.236E+03 -.108E+03   -.945E+01 0.242E+03 0.109E+03   -.183E+00 -.582E+01 -.580E+00
   0.901E+01 0.236E+03 0.106E+03   -.882E+01 -.242E+03 -.107E+03   -.192E+00 0.583E+01 0.581E+00
   -.219E+03 0.112E+03 -.534E+02   0.223E+03 -.115E+03 0.559E+02   -.381E+01 0.355E+01 -.248E+01
   0.213E+03 -.904E+02 0.880E+02   -.217E+03 0.940E+02 -.906E+02   0.376E+01 -.357E+01 0.255E+01
   0.213E+03 0.113E+03 -.559E+02   -.217E+03 -.117E+03 0.584E+02   0.376E+01 0.360E+01 -.252E+01
   -.219E+03 -.875E+02 0.874E+02   0.223E+03 0.910E+02 -.899E+02   -.381E+01 -.352E+01 0.252E+01
   -.115E+02 -.247E+03 -.510E+02   0.103E+02 0.252E+03 0.535E+02   0.116E+01 -.507E+01 -.249E+01
   0.301E+02 0.231E+03 0.911E+02   -.289E+02 -.236E+03 -.936E+02   -.121E+01 0.504E+01 0.254E+01
   0.203E+03 0.945E+02 -.108E+03   -.208E+03 -.973E+02 0.108E+03   0.500E+01 0.286E+01 -.600E+00
   -.187E+03 -.126E+03 0.104E+03   0.192E+03 0.129E+03 -.104E+03   -.497E+01 -.290E+01 0.561E+00
   0.300E+02 0.863E+01 0.248E+03   -.288E+02 -.935E+01 -.254E+03   -.121E+01 0.707E+00 0.560E+01
   -.115E+02 0.343E+02 -.250E+03   0.103E+02 -.337E+02 0.255E+03   0.116E+01 -.657E+00 -.561E+01
   -.144E+02 -.298E+02 0.249E+03   0.133E+02 0.291E+02 -.255E+03   0.117E+01 0.653E+00 0.563E+01
   0.277E+02 -.528E+01 -.250E+03   -.265E+02 0.601E+01 0.255E+03   -.119E+01 -.717E+00 -.561E+01
   0.205E+03 0.129E+03 -.510E+02   -.210E+03 -.131E+03 0.535E+02   0.498E+01 0.149E+01 -.250E+01
   -.185E+03 -.144E+03 0.865E+02   0.190E+03 0.145E+03 -.890E+02   -.495E+01 -.152E+01 0.252E+01
   -.187E+03 0.140E+03 -.845E+02   0.192E+03 -.141E+03 0.870E+02   -.496E+01 0.150E+01 -.254E+01
   0.203E+03 -.133E+03 0.532E+02   -.208E+03 0.134E+03 -.556E+02   0.500E+01 -.152E+01 0.250E+01
   -.185E+03 0.129E+03 -.107E+03   0.190E+03 -.132E+03 0.107E+03   -.495E+01 0.289E+01 -.587E+00
   0.205E+03 -.912E+02 0.105E+03   -.210E+03 0.940E+02 -.105E+03   0.498E+01 -.285E+01 0.568E+00
   0.278E+02 -.234E+03 -.883E+02   -.266E+02 0.239E+03 0.909E+02   -.119E+01 -.505E+01 -.255E+01
   -.144E+02 0.245E+03 0.550E+02   0.133E+02 -.250E+03 -.575E+02   0.117E+01 0.509E+01 0.250E+01
   0.881E+01 0.837E+02 0.701E+02   -.875E+01 -.836E+02 -.711E+02   -.554E-01 -.121E+00 0.103E+01
   0.937E+01 -.861E+02 -.700E+02   -.932E+01 0.860E+02 0.710E+02   -.510E-01 0.119E+00 -.103E+01
   0.937E+01 -.372E+02 -.105E+03   -.931E+01 0.382E+02 0.105E+03   -.508E-01 -.101E+01 -.231E+00
   0.879E+01 0.382E+02 0.102E+03   -.873E+01 -.392E+02 -.103E+03   -.559E-01 0.101E+01 0.231E+00
   -.102E+03 -.269E+02 0.302E+02   0.102E+03 0.264E+02 -.298E+02   -.720E+00 0.475E+00 -.386E+00
   0.976E+02 0.320E+02 -.119E+02   -.983E+02 -.315E+02 0.115E+02   0.712E+00 -.539E+00 0.339E+00
   0.977E+02 -.219E+02 0.261E+02   -.984E+02 0.215E+02 -.257E+02   0.712E+00 0.499E+00 -.396E+00
   -.102E+03 0.375E+02 -.152E+02   0.102E+03 -.370E+02 0.149E+02   -.719E+00 -.522E+00 0.320E+00
   -.713E+02 -.782E+02 0.324E+02   0.713E+02 0.790E+02 -.320E+02   0.308E-01 -.848E+00 -.421E+00
   0.785E+02 0.683E+02 -.957E+01   -.784E+02 -.692E+02 0.929E+01   -.132E+00 0.890E+00 0.292E+00
   0.299E+02 0.514E+01 -.104E+03   -.307E+02 -.559E+01 0.104E+03   0.796E+00 0.462E+00 -.231E+00
   -.205E+02 -.145E+02 0.101E+03   0.213E+02 0.149E+02 -.101E+03   -.806E+00 -.434E+00 0.223E+00
   0.785E+02 -.319E+02 0.612E+02   -.784E+02 0.319E+02 -.621E+02   -.132E+00 -.227E-01 0.936E+00
   -.713E+02 0.567E+02 -.628E+02   0.712E+02 -.566E+02 0.638E+02   0.310E-01 -.113E+00 -.940E+00
   -.731E+02 -.520E+02 0.646E+02   0.731E+02 0.519E+02 -.655E+02   0.642E-01 0.690E-01 0.960E+00
   0.767E+02 0.361E+02 -.596E+02   -.766E+02 -.361E+02 0.605E+02   -.107E+00 -.196E-01 -.946E+00
   0.307E+02 0.963E+02 0.316E+02   -.315E+02 -.966E+02 -.313E+02   0.778E+00 0.364E+00 -.360E+00
   -.189E+02 -.104E+03 -.181E+02   0.197E+02 0.104E+03 0.178E+02   -.793E+00 -.355E+00 0.321E+00
   -.205E+02 0.999E+02 0.199E+02   0.213E+02 -.100E+03 -.195E+02   -.805E+00 0.355E+00 -.335E+00
   0.299E+02 -.999E+02 -.299E+02   -.307E+02 0.100E+03 0.295E+02   0.796E+00 -.372E+00 0.358E+00
   -.189E+02 0.175E+02 -.104E+03   0.197E+02 -.179E+02 0.104E+03   -.794E+00 0.422E+00 -.228E+00
   0.307E+02 -.229E+01 0.101E+03   -.315E+02 0.274E+01 -.101E+03   0.778E+00 -.461E+00 0.223E+00
   0.768E+02 -.682E+02 0.140E+02   -.767E+02 0.691E+02 -.137E+02   -.107E+00 -.885E+00 -.335E+00
   -.731E+02 0.783E+02 -.274E+02   0.731E+02 -.791E+02 0.270E+02   0.641E-01 0.882E+00 0.386E+00
   -.104E+03 0.108E+03 -.199E+02   0.107E+03 -.109E+03 0.213E+02   -.267E+01 0.384E+00 -.143E+01
   0.124E+03 -.112E+03 0.258E+02   -.126E+03 0.112E+03 -.271E+02   0.237E+01 -.355E+00 0.133E+01
   0.124E+03 0.616E+02 -.967E+02   -.126E+03 -.630E+02 0.966E+02   0.237E+01 0.137E+01 0.108E+00
   -.104E+03 -.548E+02 0.953E+02   0.107E+03 0.563E+02 -.951E+02   -.267E+01 -.148E+01 -.117E+00
   -.379E+02 -.242E+02 0.168E+03   0.370E+02 0.237E+02 -.170E+03   0.847E+00 0.520E+00 0.247E+01
   0.413E+02 0.237E+02 -.143E+03   -.403E+02 -.231E+02 0.146E+03   -.981E+00 -.536E+00 -.285E+01
   0.413E+02 -.143E+03 -.255E+02   -.403E+02 0.145E+03 0.270E+02   -.982E+00 -.251E+01 -.146E+01
   -.379E+02 0.166E+03 0.331E+02   0.370E+02 -.168E+03 -.344E+02   0.846E+00 0.215E+01 0.131E+01
   -.149E+03 0.330E+02 -.216E+02   0.151E+03 -.350E+02 0.231E+02   -.166E+01 0.209E+01 -.151E+01
   0.157E+03 -.494E+02 0.366E+02   -.159E+03 0.512E+02 -.379E+02   0.147E+01 -.184E+01 0.126E+01
   -.105E+03 0.562E+02 -.976E+02   0.108E+03 -.577E+02 0.975E+02   -.266E+01 0.147E+01 0.124E+00
   0.123E+03 -.600E+02 0.944E+02   -.125E+03 0.614E+02 -.943E+02   0.238E+01 -.139E+01 -.968E-01
   0.157E+03 0.510E+02 -.344E+02   -.159E+03 -.528E+02 0.357E+02   0.147E+01 0.180E+01 -.131E+01
   -.149E+03 -.313E+02 0.239E+02   0.151E+03 0.334E+02 -.254E+02   -.166E+01 -.212E+01 0.146E+01
   -.424E+02 -.155E+03 -.280E+02   0.415E+02 0.157E+03 0.294E+02   0.933E+00 -.234E+01 -.140E+01
   0.366E+02 0.153E+03 0.302E+02   -.357E+02 -.155E+03 -.315E+02   -.910E+00 0.234E+01 0.138E+01
   -.980E+00 0.430E+02 0.159E+03   0.987E+00 -.420E+02 -.162E+03   -.398E-02 -.105E+01 0.265E+01
   -.602E+00 -.470E+02 -.157E+03   0.599E+00 0.460E+02 0.160E+03   0.586E-02 0.108E+01 -.268E+01
   0.123E+03 0.109E+03 -.251E+02   -.125E+03 -.109E+03 0.265E+02   0.238E+01 0.371E+00 -.134E+01
   -.105E+03 -.111E+03 0.204E+02   0.108E+03 0.111E+03 -.218E+02   -.266E+01 -.375E+00 0.143E+01
   -.633E+00 -.133E+03 -.968E+02   0.630E+00 0.135E+03 0.967E+02   0.563E-02 -.289E+01 0.119E+00
   -.971E+00 0.136E+03 0.937E+02   0.978E+00 -.139E+03 -.936E+02   -.429E-02 0.285E+01 -.107E+00
   0.367E+02 -.228E+02 0.154E+03   -.358E+02 0.222E+02 -.157E+03   -.910E+00 0.514E+00 0.267E+01
   -.424E+02 0.253E+02 -.155E+03   0.415E+02 -.248E+02 0.158E+03   0.933E+00 -.541E+00 -.268E+01
   -.686E+03 -.272E+01 -.386E+01   0.688E+03 0.271E+01 0.385E+01   -.201E+01 0.884E-02 0.117E-01
   -.201E+02 -.390E+03 -.552E+03   0.200E+02 0.391E+03 0.554E+03   0.497E-01 -.140E+01 -.198E+01
   -.351E+03 0.188E+03 -.543E+03   0.353E+03 -.189E+03 0.545E+03   -.120E+01 0.716E+00 -.199E+01
   -.358E+03 0.576E+03 -.111E+02   0.360E+03 -.579E+03 0.111E+02   -.118E+01 0.211E+01 0.321E-01
   -.351E+03 -.574E+03 -.407E+01   0.353E+03 0.576E+03 0.406E+01   -.120E+01 -.212E+01 0.986E-02
   -.358E+03 -.203E+03 0.540E+03   0.360E+03 0.204E+03 -.542E+03   -.118E+01 -.673E+00 0.200E+01
   -.406E+03 0.351E+02 0.323E+03   0.451E+03 -.372E+02 -.318E+03   -.452E+02 0.210E+01 -.510E+01
   0.429E+03 -.351E+02 -.336E+03   -.473E+03 0.370E+02 0.332E+03   0.442E+02 -.196E+01 0.378E+01
   -.406E+03 0.293E+03 0.141E+03   0.451E+03 -.288E+03 -.141E+03   -.452E+02 -.551E+01 0.276E+00
   0.429E+03 -.305E+03 -.145E+03   -.473E+03 0.301E+03 0.146E+03   0.442E+02 0.422E+01 -.588E+00
   0.279E+03 -.354E+03 -.231E+03   -.276E+03 0.377E+03 0.270E+03   -.237E+01 -.225E+02 -.392E+02
   -.269E+03 0.384E+03 0.304E+03   0.267E+03 -.405E+03 -.342E+03   0.265E+01 0.213E+02 0.373E+02
   0.279E+03 -.998E+02 -.411E+03   -.276E+03 0.129E+03 0.445E+03   -.238E+01 -.294E+02 -.343E+02
   -.269E+03 0.159E+03 0.463E+03   0.267E+03 -.187E+03 -.496E+03   0.266E+01 0.281E+02 0.326E+02
   -.230E+03 -.199E+03 -.407E+03   0.254E+03 0.183E+03 0.442E+03   -.241E+02 0.169E+02 -.345E+02
   0.268E+03 0.151E+03 0.465E+03   -.291E+03 -.135E+03 -.498E+03   0.231E+02 -.162E+02 0.324E+02
   0.497E+02 0.484E+03 -.144E+03   -.232E+02 -.520E+03 0.145E+03   -.265E+02 0.366E+02 -.319E+00
   0.143E+01 -.534E+03 0.133E+03   -.271E+02 0.569E+03 -.134E+03   0.256E+02 -.347E+02 0.372E+00
   0.268E+03 0.388E+03 0.298E+03   -.291E+03 -.424E+03 -.293E+03   0.231E+02 0.360E+02 -.442E+01
   -.230E+03 -.317E+03 -.324E+03   0.254E+03 0.355E+03 0.319E+03   -.241E+02 -.382E+02 0.438E+01
   -.174E+03 0.362E+03 -.326E+03   0.195E+03 -.402E+03 0.322E+03   -.207E+02 0.399E+02 0.442E+01
   0.193E+03 -.421E+03 0.296E+03   -.213E+03 0.459E+03 -.291E+03   0.199E+02 -.381E+02 -.441E+01
   -.454E+03 -.699E+02 -.232E+03   0.472E+03 0.565E+02 0.271E+03   -.184E+02 0.135E+02 -.391E+02
   0.461E+03 0.355E+02 0.305E+03   -.478E+03 -.227E+02 -.342E+03   0.173E+02 -.128E+02 0.374E+02
   0.497E+02 -.297E+03 0.408E+03   -.232E+02 0.310E+03 -.442E+03   -.265E+02 -.125E+02 0.344E+02
   0.148E+01 0.304E+03 -.459E+03   -.271E+02 -.316E+03 0.491E+03   0.256E+02 0.119E+02 -.326E+02
   0.461E+03 0.275E+03 0.135E+03   -.478E+03 -.315E+03 -.135E+03   0.173E+02 0.395E+02 0.359E+00
   -.454E+03 -.196E+03 -.143E+03   0.472E+03 0.237E+03 0.144E+03   -.184E+02 -.414E+02 -.373E+00
   -.174E+03 -.428E+03 0.232E+03   0.195E+03 0.438E+03 -.271E+03   -.207E+02 -.917E+01 0.391E+02
   0.193E+03 0.419E+03 -.298E+03   -.213E+03 -.428E+03 0.336E+03   0.199E+02 0.856E+01 -.374E+02
   -.406E+03 -.295E+03 -.144E+03   0.451E+03 0.289E+03 0.145E+03   -.452E+02 0.547E+01 -.285E+00
   0.427E+03 0.304E+03 0.142E+03   -.471E+03 -.300E+03 -.143E+03   0.442E+02 -.412E+01 0.633E+00
   -.406E+03 -.377E+02 -.326E+03   0.451E+03 0.398E+02 0.321E+03   -.452E+02 -.210E+01 0.508E+01
   0.427E+03 0.328E+02 0.334E+03   -.471E+03 -.348E+02 -.331E+03   0.442E+02 0.198E+01 -.369E+01
   0.260E+03 0.154E+03 0.458E+03   -.257E+03 -.182E+03 -.490E+03   -.242E+01 0.281E+02 0.326E+02
   -.289E+03 -.101E+03 -.415E+03   0.286E+03 0.131E+03 0.449E+03   0.255E+01 -.293E+02 -.344E+02
   0.260E+03 0.380E+03 0.298E+03   -.257E+03 -.401E+03 -.336E+03   -.241E+01 0.213E+02 0.374E+02
   -.289E+03 -.357E+03 -.234E+03   0.286E+03 0.379E+03 0.273E+03   0.255E+01 -.226E+02 -.391E+02
   -.234E+03 0.321E+03 0.321E+03   0.258E+03 -.359E+03 -.316E+03   -.241E+02 0.380E+02 -.438E+01
   0.265E+03 -.386E+03 -.300E+03   -.288E+03 0.422E+03 0.296E+03   0.231E+02 -.361E+02 0.451E+01
   0.541E+02 0.293E+03 -.404E+03   -.276E+02 -.306E+03 0.439E+03   -.266E+02 0.126E+02 -.344E+02
   0.639E+01 -.309E+03 0.462E+03   -.320E+02 0.321E+03 -.494E+03   0.256E+02 -.118E+02 0.326E+02
   0.265E+03 -.154E+03 -.464E+03   -.288E+03 0.138E+03 0.497E+03   0.231E+02 0.163E+02 -.325E+02
   -.234E+03 0.195E+03 0.410E+03   0.258E+03 -.178E+03 -.444E+03   -.241E+02 -.168E+02 0.344E+02
   -.167E+03 0.422E+03 -.227E+03   0.188E+03 -.431E+03 0.266E+03   -.208E+02 0.923E+01 -.393E+02
   0.200E+03 -.425E+03 0.306E+03   -.219E+03 0.434E+03 -.343E+03   0.197E+02 -.840E+01 0.372E+02
   -.458E+03 0.201E+03 0.139E+03   0.477E+03 -.243E+03 -.139E+03   -.183E+02 0.413E+02 0.419E+00
   0.458E+03 -.270E+03 -.139E+03   -.475E+03 0.309E+03 0.140E+03   0.174E+02 -.395E+02 -.272E+00
   0.541E+02 -.479E+03 0.141E+03   -.276E+02 0.516E+03 -.142E+03   -.266E+02 -.367E+02 0.397E+00
   0.635E+01 0.538E+03 -.137E+03   -.320E+02 -.573E+03 0.137E+03   0.256E+02 0.346E+02 -.267E+00
   0.458E+03 -.414E+02 -.301E+03   -.475E+03 0.285E+02 0.338E+03   0.174E+02 0.129E+02 -.374E+02
   -.458E+03 0.634E+02 0.236E+03   0.477E+03 -.500E+02 -.275E+03   -.183E+02 -.134E+02 0.391E+02
   -.167E+03 -.355E+03 0.322E+03   0.188E+03 0.395E+03 -.317E+03   -.208E+02 -.401E+02 -.441E+01
   0.200E+03 0.430E+03 -.299E+03   -.219E+03 -.468E+03 0.295E+03   0.197E+02 0.379E+02 0.452E+01
   0.830E+03 -.169E+01 -.231E+01   -.857E+03 0.168E+01 0.229E+01   0.269E+02 0.109E-01 0.213E-01
 -----------------------------------------------------------------------------------------------
   0.989E+01 0.990E+01 0.140E+02   -.114E-11 -.252E-11 -.522E-12   -.989E+01 -.990E+01 -.140E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.13844      6.46633      3.60093         0.007444      0.007387     -0.009837
     -2.17948      4.50266     11.90237         0.004101     -0.006133      0.006715
     -2.17942      9.71523      8.21814         0.004255      0.008514     -0.003494
      2.13891      1.23571      7.29913         0.007155     -0.012013      0.003470
      2.81098     12.59308      0.06931        -0.006588     -0.002074      0.002846
     -2.83081     -1.63771     15.41481         0.001903      0.003938      0.000109
     -2.83036     15.07559      3.60174         0.001882     -0.001017      0.004008
      2.81167     -4.13858     11.89576        -0.006967      0.003187     -0.001143
      4.95795     11.35530      3.60120        -0.005069     -0.005369      0.000068
     -4.99421     -0.38219     11.89870         0.003606      0.000299     -0.001408
      2.13305      9.72629      8.21049         0.006328      0.012488     -0.003813
     -2.17400      1.24522      7.29068         0.004869     -0.007164      0.002778
     -4.99443     11.34237      3.61176         0.003692     -0.001235     -0.000056
      4.95802     -0.39568     11.90810        -0.005159      0.001407     -0.005256
      2.79567     15.09250      3.58306        -0.003869     -0.004921      0.005185
     -2.84048     -4.11794     11.88016         0.005270      0.000803      0.003161
     -0.03234      7.70917      0.08069         0.004589      0.006146     -0.005395
     -0.03855      3.24763     15.42981         0.003094     -0.009076      0.005415
     -2.17454      6.45613      3.60785         0.005177      0.005001     -0.005790
      2.13307      4.49239     11.91083         0.006118     -0.007807      0.010168
     -0.03826     13.45913      8.21197         0.003115      0.008275     -0.006698
     -0.03145     -2.49771      7.29519         0.004315     -0.007189      0.004031
     -2.84160     12.57195      0.08364         0.005422      0.003006      0.001863
      2.79571     -1.66055     15.42466        -0.003811      0.006285     -0.002829
      1.12803      5.48090      7.75621        -0.037334      0.001739      0.002015
     -1.20704      5.47947      7.75460        -0.005398     -0.000584     -0.000728
      9.47461      0.67932      0.96111        -0.001061      0.002301      0.002590
     -9.52645     10.29690     14.57220        -0.002415      0.001454      0.002310
      5.32170      7.87865      0.97218         0.001481     -0.000933      0.002264
     -5.34104      3.05861     14.58220         0.003941      0.000356     -0.003077
      5.31083     12.67763      7.74450         0.002841     -0.002942     -0.000026
     13.64698     -1.75969      7.74347         0.006946      0.001616     -0.000712
      5.32223     -1.71311      7.75300         0.001291      0.002525     -0.000211
     -5.34057     12.72280      7.75130         0.003964     -0.003193     -0.000990
      5.31064      3.06791     14.53781         0.002653      0.000995     -0.002196
     13.64639      7.88582      0.92556         0.006511     -0.001302      0.001475
     -0.00942      5.98950      5.15752         0.004604     -0.001273      0.004737
     -0.01321      4.97127     10.35391         0.004037      0.001677     -0.003727
     -0.01325      8.09928      8.14282         0.004209     -0.004045      0.000478
     -0.00914      2.86162      7.36851         0.004535      0.004899      0.000203
      1.79845     14.89052      1.08359        -0.002709     -0.001647      0.002241
     -1.83653     -3.93580     14.39582        -0.001295      0.000535      0.001580
     -1.83689     14.88205      1.09481        -0.001218      0.001602      0.001281
      1.79880     -3.94931     14.40027        -0.002742      0.002588     -0.000975
      4.29310     10.57717      1.09641        -0.003482     -0.000115      0.000538
     -4.32636      0.38102     14.40650        -0.000414     -0.001175     -0.001646
      2.46192     12.40742      8.13265         0.000033      0.003377     -0.001461
     -2.51418     -1.44034      7.36338         0.005215     -0.001524     -0.000774
     -4.32594     13.45128      5.16851        -0.000334     -0.001114     -0.001650
      4.29352     -2.49702     10.33825        -0.003625      0.000197     -0.000035
      4.28341     13.45790      5.15801        -0.000902     -0.003237      0.001106
     -4.32886     -2.48620     10.32883         0.002021     -0.000838      0.000048
      2.46978      7.42836      1.09742        -0.001755      0.000257     -0.002565
     -2.51992      3.53210     14.40965         0.005730     -0.001184      0.000031
     -2.51479      7.42090      1.10025         0.005185     -0.000232     -0.001528
      2.46171      3.52400     14.41223        -0.000063     -0.002501      0.002584
     -2.51959     12.40246      8.14006         0.005865      0.000423     -0.001075
      2.47042     -1.44513      7.37022        -0.001945     -0.002683     -0.000825
     -4.32959     10.56522      1.10405         0.001895      0.000365     -0.000686
      4.28340      0.36949     14.40971        -0.000954      0.002045     -0.002678
     -0.01725      6.39250      3.73371         0.003463      0.003489     -0.006098
     -0.02244      4.56860     11.77793         0.003120     -0.004214      0.006755
     -0.02241      9.57590      8.23842         0.003369      0.007865     -0.001541
     -0.01678      1.38513      7.27320         0.003133     -0.006909      0.001131
      2.73516     13.95382      1.74710        -0.005447     -0.002240      0.003505
     -2.76299     -2.99030     13.72682         0.000871      0.000757      0.001472
     -2.76335     13.93610      1.76313         0.000970      0.001384      0.001274
      2.73544     -3.01124     13.73852        -0.005538      0.003811     -0.000995
      3.94720     11.85860      1.75538        -0.005514     -0.003901      0.001188
     -3.97293     -0.89226     13.73476         0.000205      0.001062      0.000207
      1.18116     11.67132      8.23368         0.002738      0.004512     -0.003342
     -1.23375     -0.70275      7.27158         0.003875     -0.004165      0.000859
     -3.97281     13.24325      3.74387         0.000228     -0.000093      0.001035
      3.94751     -2.30381     11.76620        -0.005724      0.002075     -0.003340
      3.94033     13.26069      3.72924        -0.004573     -0.004469      0.002428
     -3.97621     -2.28364     11.75371         0.002430     -0.000802     -0.000046
      1.18748      7.09368      1.75932         0.003543      0.002429     -0.003585
     -1.24031      3.87073     13.74591         0.002939     -0.004739      0.004078
     -1.23440      7.08804      1.76505         0.004109      0.002201     -0.003668
      1.18097      3.86492     13.75188         0.002620     -0.004754      0.003095
     -1.24004     11.66387      8.23754         0.003025      0.005450     -0.002924
      1.18810     -0.70976      7.27551         0.003202     -0.004366      0.000924
     -3.97688     11.84058      1.77079         0.002493      0.000259     -0.000677
      3.94041     -0.91137     13.74679        -0.004605      0.003566     -0.003364
      1.19581      6.62417      3.07815         0.002706      0.002495     -0.001481
     -1.24003      4.34125     12.42860         0.006002     -0.003719      0.002857
     -1.23994     10.26510      8.24145         0.006175      0.004132     -0.002407
      1.19636      0.69009      7.27313         0.002617     -0.002489      0.001621
      3.14282     12.78921      1.08737        -0.006131     -0.002952      0.002164
     -3.16522     -1.82651     14.39523         0.000836      0.002006      0.001018
     -3.16512     14.17762      3.08347         0.000821      0.000344      0.002311
      3.14325     -3.24429     12.42049        -0.006217      0.002842     -0.002183
      4.35178     12.09220      3.07539        -0.005209     -0.004752      0.001424
     -4.38269     -1.11971     12.41566         0.001694      0.000013     -0.000665
      1.19033     10.27153      8.23761         0.001999      0.003872     -0.002733
     -1.23415      0.69588      7.26889         0.006752     -0.003579      0.001204
     -4.38295     12.07588      3.08907         0.001712     -0.000603     -0.000165
      4.35194     -1.13749     12.42708        -0.005231      0.002725     -0.004080
      3.13562     14.19544      3.06747        -0.004586     -0.004847      0.003182
     -3.16898     -3.22349     12.40757         0.001888      0.001060      0.001353
     -0.02498      7.32356      1.09894         0.002876      0.003707     -0.005202
     -0.03129      3.63523     14.41229         0.002843     -0.006575      0.005327
     -1.23470      6.61873      3.08264         0.006798      0.002283     -0.002868
      1.19025      4.33584     12.43365         0.001747     -0.003946      0.002470
     -0.03103     12.37060      8.23775         0.002972      0.007423     -0.004262
     -0.02428     -1.40915      7.27154         0.002780     -0.006446      0.001670
     -3.16974     12.77055      1.10294         0.001961      0.000979      0.001607
      3.13574     -1.84720     14.40700        -0.004448      0.004467     -0.003661
      3.44233      5.48219      7.75897        -0.030657      0.000819      0.000962
      9.50047      2.02616      2.86788        -0.001723      0.002484      0.001844
      6.50232      7.21224      2.86872        -0.002852     -0.000937      0.004946
    -12.48400     10.66605      7.75878        -0.003275     -0.005490     -0.000552
      6.50316      0.29688      7.75789        -0.003234      0.005446      0.000932
    -12.48444      3.75235     12.64599        -0.002845      0.001826     -0.004454
      1.11667      5.84509      5.74167        -0.013119      0.004858     -0.005561
     -1.14819      5.11739      9.77201        -0.002496      0.001830      0.009679
      1.11688      3.46051      7.42732        -0.013336     -0.006751      0.002214
     -1.14823      7.50199      8.08653        -0.002192      0.008600      0.005375
      8.05046      1.83567      0.07315        -0.000759      0.000475      0.002664
     -8.10366      9.11920     15.40065        -0.003728     -0.000255      0.001891
      8.05058     -0.54334      1.75522        -0.001092      0.002868      0.000945
     -8.10360     11.47065     13.73819        -0.003560      0.001473      0.000529
      4.98046      9.72706      1.76107        -0.002465     -0.002187     -0.000985
     -5.02451      1.24314     13.74739        -0.001720      0.000894     -0.000516
      3.54243     11.72338      8.07311         0.001649      0.005562     -0.001183
     -3.60838     -0.76013      7.42165         0.004628     -0.002782     -0.001596
     -5.02407     12.54216      5.76116        -0.001456     -0.001057      0.000579
      4.98075     -1.58657      9.75882        -0.002635     -0.000510     -0.002430
    -13.38928     12.91165      9.74893         0.000851     -0.001156      0.000883
     13.33898     -1.93847      5.75281         0.002335     -0.001613      0.000045
      7.03085      8.54251      0.08425        -0.000044     -0.002764      0.007218
     -7.06940      2.42262     15.41329         0.004111      0.000920     -0.009302
      3.54230      3.69614     13.74766         0.001559     -0.002691      0.005019
     -3.60909      7.24888      1.76077         0.004516     -0.000865     -0.003187
     -7.06888     13.71827      7.42928         0.003889     -0.009490     -0.002508
      7.03133     -2.77146      8.08240        -0.000076      0.007844     -0.000004
    -13.38980      4.87916     15.42765         0.001009      0.001175     -0.000589
     13.33872      6.06911      0.09244         0.001961      0.000597     -0.001468
      1.11359      7.50172      8.08465        -0.013656      0.008410      0.000467
     -1.14490      3.45764      7.42392        -0.001719     -0.008049     -0.006441
      1.11358      5.11598      9.77112        -0.013940     -0.002201      0.007924
     -1.14507      5.84270      5.73806        -0.001637     -0.003416     -0.009793
    -10.93851     11.47990     13.73718        -0.002860     -0.001245      0.003594
     10.90524     -0.53964      1.74788        -0.001299      0.000277      0.001413
    -10.93892      9.11546     15.40895        -0.002335      0.003562      0.000404
     10.90550      1.82744      0.07436        -0.001775      0.001631      0.000331
      4.97177     12.54854      5.73953        -0.000956     -0.002392      0.000703
     -5.02504     -1.57677      9.73548         0.003460     -0.000543      0.000197
      3.55000      7.25327      1.76126         0.003468      0.001736     -0.005340
     -3.61397      3.70094     13.74757         0.001657     -0.002036      0.002179
     -5.02576      9.70228      1.76317         0.002967      0.000507     -0.000467
      4.97174      1.22125     13.74669        -0.000734      0.001323     -0.001734
      5.61055      6.06687      0.08294        -0.000913      0.001324      0.000562
     -5.64960      4.87712     15.41284        -0.000768     -0.001604     -0.002769
    -11.96336     13.73317      7.41917         0.002372     -0.006461     -0.001242
     11.92088     -2.75643      8.07035         0.003856      0.008058     -0.000661
      3.55054     -0.76075      7.42676         0.003185     -0.005847     -0.000144
     -3.61355     11.72186      8.07821         0.001751      0.002747     -0.001366
     11.92038      8.52681      0.09481         0.003599     -0.003609      0.007241
    -11.96365      2.40872     15.42458         0.002408      0.001336     -0.006163
      5.61129     -1.94649      5.74821        -0.001048      0.000077      0.001318
     -5.64919     12.89863      9.74282        -0.000948     -0.002459     -0.002604
     -2.94186      5.47987      7.75471        -0.011850      0.001931      0.002108
 -----------------------------------------------------------------------------------
    total drift:                               -0.002931     -0.001785     -0.002318


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1205.18009287 eV

  energy  without entropy=    -1205.18009287  energy(sigma->0) =    -1205.18009287
 


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


    POTLOK:  cpu time    0.7354: real time    0.7358


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


 stress matrix after NEB project (eV)
      0.03867     -0.07837     -0.09204
     -0.07837      1.80417     -0.30692
     -0.09204     -0.30692      1.40810
  FORCES: max atom, RMS     0.037429    0.007726
  FORCE total and by dimension    0.098639    0.037334
  Stress total and by dimension    2.336000    1.804166
 writing wavefunctions
     LOOP+:  cpu time  200.7651: real time  200.9897
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.632   0.049   0.000   0.681
  2        0.635   0.049   0.000   0.684
  3        0.635   0.049   0.000   0.684
  4        0.632   0.049   0.000   0.681
  5        0.636   0.049   0.000   0.684
  6        0.632   0.049   0.000   0.681
  7        0.632   0.049   0.000   0.681
  8        0.636   0.049   0.000   0.684
  9        0.632   0.049   0.000   0.681
 10        0.636   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        0.634   0.049   0.000   0.683
 19        0.635   0.049   0.000   0.684
 20        0.632   0.049   0.000   0.681
 21        0.634   0.049   0.000   0.683
 22        0.634   0.049   0.000   0.683
 23        0.634   0.049   0.000   0.682
 24        0.634   0.049   0.000   0.682
 25        0.327   6.277   5.896  12.500
 26        0.363   6.381   5.845  12.590
 27        0.332   6.309   5.818  12.458
 28        0.356   6.224   5.971  12.550
 29        0.331   6.309   5.818  12.458
 30        0.357   6.224   5.973  12.554
 31        0.332   6.309   5.819  12.460
 32        0.356   6.224   5.970  12.551
 33        0.331   6.309   5.818  12.458
 34        0.357   6.224   5.973  12.554
 35        0.332   6.309   5.819  12.460
 36        0.356   6.224   5.970  12.551
 37        0.867   1.711   0.000   2.577
 38        0.867   1.711   0.000   2.577
 39        0.867   1.711   0.000   2.577
 40        0.867   1.711   0.000   2.578
 41        0.864   1.703   0.000   2.567
 42        0.864   1.702   0.000   2.566
 43        0.864   1.702   0.000   2.566
 44        0.864   1.703   0.000   2.567
 45        0.864   1.703   0.000   2.567
 46        0.864   1.702   0.000   2.567
 47        0.865   1.703   0.000   2.568
 48        0.864   1.704   0.000   2.568
 49        0.864   1.702   0.000   2.566
 50        0.864   1.703   0.000   2.567
 51        0.864   1.702   0.000   2.566
 52        0.864   1.703   0.000   2.567
 53        0.864   1.703   0.000   2.568
 54        0.864   1.704   0.000   2.568
 55        0.864   1.704   0.000   2.568
 56        0.864   1.703   0.000   2.568
 57        0.864   1.704   0.000   2.568
 58        0.864   1.703   0.000   2.568
 59        0.864   1.703   0.000   2.567
 60        0.864   1.702   0.000   2.566
 61        0.866   1.790   0.000   2.657
 62        0.866   1.790   0.000   2.656
 63        0.866   1.790   0.000   2.657
 64        0.866   1.790   0.000   2.657
 65        0.865   1.787   0.000   2.653
 66        0.865   1.785   0.000   2.650
 67        0.865   1.785   0.000   2.650
 68        0.865   1.787   0.000   2.653
 69        0.865   1.787   0.000   2.652
 70        0.865   1.786   0.000   2.652
 71        0.866   1.788   0.000   2.654
 72        0.866   1.788   0.000   2.654
 73        0.865   1.786   0.000   2.651
 74        0.865   1.787   0.000   2.652
 75        0.865   1.786   0.000   2.651
 76        0.865   1.787   0.000   2.652
 77        0.866   1.787   0.000   2.653
 78        0.866   1.788   0.000   2.654
 79        0.866   1.788   0.000   2.654
 80        0.866   1.788   0.000   2.654
 81        0.866   1.788   0.000   2.654
 82        0.866   1.788   0.000   2.653
 83        0.865   1.787   0.000   2.652
 84        0.865   1.786   0.000   2.651
 85        0.876   1.760   0.000   2.636
 86        0.875   1.762   0.000   2.637
 87        0.875   1.762   0.000   2.637
 88        0.876   1.761   0.000   2.636
 89        0.875   1.761   0.000   2.636
 90        0.875   1.758   0.000   2.633
 91        0.875   1.758   0.000   2.633
 92        0.875   1.761   0.000   2.636
 93        0.875   1.759   0.000   2.634
 94        0.875   1.761   0.000   2.636
 95        0.876   1.761   0.000   2.636
 96        0.875   1.762   0.000   2.637
 97        0.875   1.761   0.000   2.636
 98        0.875   1.759   0.000   2.634
 99        0.875   1.760   0.000   2.634
100        0.875   1.759   0.000   2.634
101        0.875   1.760   0.000   2.635
102        0.875   1.760   0.000   2.635
103        0.875   1.762   0.000   2.637
104        0.876   1.761   0.000   2.636
105        0.875   1.760   0.000   2.635
106        0.875   1.760   0.000   2.635
107        0.875   1.759   0.000   2.634
108        0.875   1.760   0.000   2.634
109        1.611   3.444   0.000   5.055
110        1.603   3.489   0.000   5.092
111        1.604   3.487   0.000   5.091
112        1.603   3.490   0.000   5.093
113        1.604   3.487   0.000   5.091
114        1.603   3.490   0.000   5.093
115        1.577   3.547   0.000   5.123
116        1.576   3.545   0.000   5.121
117        1.577   3.547   0.000   5.123
118        1.576   3.545   0.000   5.121
119        1.577   3.542   0.000   5.118
120        1.573   3.547   0.000   5.119
121        1.577   3.542   0.000   5.118
122        1.573   3.547   0.000   5.119
123        1.577   3.542   0.000   5.119
124        1.573   3.547   0.000   5.119
125        1.577   3.542   0.000   5.119
126        1.573   3.547   0.000   5.119
127        1.573   3.546   0.000   5.119
128        1.577   3.542   0.000   5.119
129        1.577   3.543   0.000   5.119
130        1.573   3.546   0.000   5.119
131        1.577   3.543   0.000   5.120
132        1.573   3.547   0.000   5.120
133        1.577   3.542   0.000   5.119
134        1.573   3.547   0.000   5.119
135        1.573   3.547   0.000   5.120
136        1.577   3.543   0.000   5.120
137        1.577   3.543   0.000   5.119
138        1.573   3.546   0.000   5.119
139        1.577   3.547   0.000   5.123
140        1.576   3.545   0.000   5.121
141        1.577   3.547   0.000   5.123
142        1.576   3.545   0.000   5.121
143        1.573   3.546   0.000   5.119
144        1.577   3.543   0.000   5.120
145        1.573   3.546   0.000   5.119
146        1.577   3.543   0.000   5.120
147        1.577   3.542   0.000   5.118
148        1.573   3.546   0.000   5.119
149        1.577   3.542   0.000   5.119
150        1.573   3.547   0.000   5.120
151        1.573   3.546   0.000   5.119
152        1.577   3.542   0.000   5.119
153        1.577   3.542   0.000   5.119
154        1.573   3.547   0.000   5.119
155        1.577   3.543   0.000   5.120
156        1.573   3.547   0.000   5.120
157        1.577   3.542   0.000   5.119
158        1.573   3.547   0.000   5.120
159        1.573   3.547   0.000   5.120
160        1.577   3.543   0.000   5.120
161        1.577   3.542   0.000   5.119
162        1.573   3.547   0.000   5.119
163        1.613   3.248   0.000   4.862
------------------------------------------------
tot      168.710 396.819  70.688 636.216
 


 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        0.012   0.049   0.191   0.252
 26        0.004   0.088   0.049   0.141
 27        0.003   0.007   1.232   1.241
 28        0.006   0.008   1.295   1.309
 29        0.003   0.007   1.231   1.241
 30        0.006   0.008   1.292   1.306
 31        0.003   0.007   1.232   1.241
 32        0.006   0.008   1.297   1.311
 33        0.003   0.007   1.231   1.241
 34        0.006   0.008   1.292   1.306
 35        0.003   0.007   1.232   1.241
 36        0.006   0.008   1.297   1.311
 37        0.001   0.000   0.000   0.001
 38        0.001   0.000   0.000   0.001
 39        0.001   0.000   0.000   0.001
 40        0.001   0.000   0.000   0.001
 41       -0.001  -0.007   0.000  -0.008
 42       -0.001  -0.007   0.000  -0.008
 43       -0.001  -0.007   0.000  -0.008
 44       -0.001  -0.007   0.000  -0.008
 45       -0.001  -0.007   0.000  -0.008
 46       -0.001  -0.007   0.000  -0.008
 47       -0.001  -0.007   0.000  -0.008
 48       -0.001  -0.007   0.000  -0.008
 49       -0.001  -0.007   0.000  -0.008
 50       -0.001  -0.007   0.000  -0.008
 51       -0.001  -0.007   0.000  -0.008
 52       -0.001  -0.007   0.000  -0.008
 53       -0.001  -0.007   0.000  -0.008
 54       -0.001  -0.007   0.000  -0.008
 55       -0.001  -0.007   0.000  -0.008
 56       -0.001  -0.007   0.000  -0.008
 57       -0.001  -0.007   0.000  -0.008
 58       -0.001  -0.007   0.000  -0.008
 59       -0.001  -0.007   0.000  -0.008
 60       -0.001  -0.007   0.000  -0.008
 61        0.000   0.002   0.000   0.003
 62        0.000   0.002   0.000   0.003
 63        0.000   0.002   0.000   0.003
 64        0.000   0.002   0.000   0.003
 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  -0.004   0.000  -0.004
 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  -0.004
 89       -0.000  -0.006   0.000  -0.007
 90       -0.000  -0.006   0.000  -0.006
 91       -0.000  -0.006   0.000  -0.006
 92       -0.000  -0.006   0.000  -0.007
 93       -0.000  -0.006   0.000  -0.006
 94       -0.000  -0.006   0.000  -0.007
 95       -0.000  -0.004   0.000  -0.004
 96       -0.000  -0.004   0.000  -0.004
 97       -0.000  -0.006   0.000  -0.007
 98       -0.000  -0.006   0.000  -0.006
 99       -0.000  -0.006   0.000  -0.006
100       -0.000  -0.006   0.000  -0.006
101       -0.000  -0.004   0.000  -0.004
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  -0.006   0.000  -0.006
108       -0.000  -0.006   0.000  -0.006
109        0.005   0.201   0.000   0.206
110        0.002   0.111   0.000   0.113
111        0.002   0.114   0.000   0.117
112        0.002   0.108   0.000   0.110
113        0.002   0.114   0.000   0.117
114        0.002   0.108   0.000   0.110
115        0.001  -0.000   0.000   0.000
116       -0.000  -0.000   0.000  -0.000
117        0.001  -0.000   0.000   0.000
118       -0.000  -0.000   0.000  -0.000
119        0.000   0.027   0.000   0.027
120        0.001   0.025   0.000   0.026
121        0.000   0.027   0.000   0.027
122        0.001   0.025   0.000   0.026
123        0.000   0.026   0.000   0.026
124        0.001   0.026   0.000   0.026
125        0.000   0.027   0.000   0.027
126        0.001   0.025   0.000   0.026
127        0.001   0.026   0.000   0.026
128        0.000   0.026   0.000   0.026
129        0.000   0.026   0.000   0.026
130        0.001   0.026   0.000   0.027
131        0.000   0.025   0.000   0.026
132        0.001   0.026   0.000   0.027
133        0.000   0.027   0.000   0.027
134        0.001   0.025   0.000   0.026
135        0.001   0.026   0.000   0.027
136        0.000   0.025   0.000   0.026
137        0.000   0.026   0.000   0.026
138        0.001   0.026   0.000   0.027
139        0.001  -0.000   0.000   0.000
140       -0.000  -0.000   0.000  -0.000
141        0.001  -0.000   0.000   0.000
142       -0.000  -0.000   0.000  -0.000
143        0.001   0.026   0.000   0.027
144        0.000   0.025   0.000   0.026
145        0.001   0.026   0.000   0.027
146        0.000   0.025   0.000   0.026
147        0.000   0.027   0.000   0.027
148        0.001   0.025   0.000   0.026
149        0.000   0.027   0.000   0.027
150        0.001   0.025   0.000   0.026
151        0.001   0.025   0.000   0.026
152        0.000   0.027   0.000   0.027
153        0.000   0.026   0.000   0.026
154        0.001   0.025   0.000   0.026
155        0.000   0.026   0.000   0.026
156        0.001   0.026   0.000   0.027
157        0.000   0.027   0.000   0.027
158        0.001   0.025   0.000   0.026
159        0.001   0.026   0.000   0.027
160        0.000   0.026   0.000   0.026
161        0.000   0.026   0.000   0.026
162        0.001   0.025   0.000   0.026
163        0.003   0.231   0.000   0.234
------------------------------------------------
tot        0.082   2.022  12.871  14.975
 

 total amount of memory used by VASP on root node   149516. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      21698. 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):      316.680
                            User time (sec):      313.644
                          System time (sec):        3.036
                         Elapsed time (sec):      318.580
  
                   Maximum memory used (kb):      436808.
                   Average memory used (kb):           0.
  
                          Minor page faults:       213282
                          Major page faults:            8
                 Voluntary context switches:         7282
