 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.08.03  20:48:26
 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 Mn_pv 02Aug2007               
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE Cl 06Sep2000                  
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Mn_pv 02Aug2007               
   VRHFIN =Mn: 3p4s3d                                                           
   LEXCH  = PE                                                                  
   EATOM  =  2025.2664 eV,  148.8529 Ry                                         
                                                                                
   TITEL  = PAW_PBE Mn_pv 02Aug2007                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.080    partial core radius                                     
   POMASS =   54.938; ZVAL   =   13.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.500; RWIGS  =    1.323    wigner-seitz radius (au A)           
   ENMAX  =  269.864; ENMIN  =  202.398 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  569.085                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.343    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.338    radius for radial grids                                 
   RDEPT  =    1.798    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    8 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -6424.8287   2.0000                                         
     2  0  0.50      -739.1154   2.0000                                         
     2  1  1.50      -625.3949   6.0000                                         
     3  0  0.50       -81.6100   2.0000                                         
     3  1  1.50       -50.4667   6.0000                                         
     3  2  2.50        -3.3745   6.0000                                         
     4  0  0.50        -4.1331   1.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     1    -50.4666628     23  2.000                                             
     1     -1.3605826     23  2.000                                             
     2     -3.3744729     23  2.300                                             
     2     -4.7350555     23  2.300                                             
     0     -4.1331431     23  2.300                                             
     0      7.6656591     23  2.300                                             
     3      9.5240782     23  2.300                                             
  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 H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                              
   LEXCH  = PE                                                                  
   EATOM  =   264.5486 eV,   19.4438 Ry                                         
                                                                                
   TITEL  = PAW_PBE N 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.400; RWIGS  =    0.741    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   =  627.112                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.514    radius for radial grids                                 
   RDEPT  =    1.338    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -384.7179   2.0000                                         
     2  0  0.50       -18.5828   2.0000                                         
     2  1  0.50        -7.0898   3.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -18.5828119     23  1.200                                             
     0    -13.5018863     23  1.200                                             
     1     -7.0897853     23  1.500                                             
     1      9.5240782     23  1.500                                             
     2     -6.8029130      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 Mn_pv 02Aug2007               :
 energy of atom  1       EATOM=-2025.2664
 kinetic energy error for atom=    0.0058 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  3       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  4       EATOM= -264.5486
 kinetic energy error for atom=    0.0125 (will be added to EATOM!!)
  PAW_PBE Cl 06Sep2000                  :
 energy of atom  5       EATOM= -409.7259
 kinetic energy error for atom=    0.0023 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  6       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Mn  H  C  N Cl  O                       
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

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


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


 ion  position               nearest neighbor table
   1  0.250  0.201  0.299- 169 1.67 123 2.07 119 2.07 109 2.26 147 2.31 145 2.32
   2  0.250  0.805  0.695- 110 2.14 120 2.17 124 2.17 148 2.46 146 2.46
   3  0.402  0.107  0.305- 111 2.11 115 2.13 121 2.16 149 2.43 147 2.48
   4  0.098  0.892  0.696- 112 2.14 122 2.18 116 2.18 150 2.45 148 2.45
   5  0.097  0.194  0.393- 113 2.11 125 2.14 136 2.16 155 2.43 145 2.47
   6  0.403  0.805  0.608- 114 2.14 135 2.18 126 2.18 156 2.45 146 2.45
   7  0.750  0.196  0.304- 127 2.13 137 2.18 141 2.18 153 2.46 151 2.46
   8  0.750  0.804  0.696- 128 2.14 138 2.19 142 2.19 154 2.45 152 2.45
   9  0.903  0.108  0.304- 129 2.13 139 2.18 133 2.18 153 2.45 155 2.46
  10  0.598  0.890  0.695- 130 2.14 134 2.17 140 2.17 156 2.46 154 2.46
  11  0.596  0.196  0.391- 131 2.13 118 2.18 143 2.18 151 2.45 149 2.46
  12  0.903  0.805  0.610- 132 2.14 144 2.17 117 2.17 152 2.46 150 2.46
  13  0.364  0.004  0.384-  49 1.09
  14  0.135  0.997  0.613-  50 1.09
  15  0.113  0.382  0.497-  51 1.09
  16  0.386  0.617  0.501-  52 1.09
  17  0.177  0.116  0.120-  53 1.09
  18  0.328  0.886  0.882-  54 1.09
  19  0.385  0.004  0.118-  55 1.09
  20  0.115  0.997  0.883-  56 1.09
  21  0.324  0.379  0.383-  58 1.09
  22  0.172  0.618  0.615-  57 1.09
  23  0.135  0.115  0.495-  59 1.09
  24  0.366  0.888  0.504-  60 1.09
  25  0.865  0.003  0.386-  85 1.09
  26  0.635  0.996  0.614-  86 1.09
  27  0.609  0.379  0.493-  87 1.09
  28  0.888  0.618  0.503-  88 1.09
  29  0.671  0.114  0.118-  89 1.09
  30  0.830  0.888  0.885-  90 1.09
  31  0.890  0.008  0.121-  91 1.09
  32  0.613  0.996  0.883-  92 1.09
  33  0.829  0.382  0.385-  94 1.09
  34  0.670  0.615  0.613-  93 1.09
  35  0.634  0.113  0.496-  95 1.09
  36  0.866  0.887  0.505-  96 1.09
  37  0.281  0.074  0.392- 115 1.37  49 1.41  47 1.42
  38  0.219  0.927  0.605- 116 1.37  50 1.41  48 1.42
  39  0.006  0.680  0.574- 117 1.37  88 1.40  45 1.42
  40  0.490  0.318  0.425- 118 1.36  87 1.40  46 1.42
  41  0.091  0.106  0.182- 119 1.37  53 1.41  43 1.42
  42  0.415  0.894  0.820- 120 1.37  54 1.40  44 1.42
  43  0.010  0.076  0.182- 139 1.36  91 1.40  41 1.42
  44  0.495  0.926  0.820- 140 1.37  92 1.40  42 1.42
  45  0.085  0.680  0.606- 124 1.37  57 1.40  39 1.42
  46  0.409  0.317  0.394- 123 1.37  58 1.41  40 1.42
  47  0.218  0.106  0.424- 125 1.37  59 1.41  37 1.42
  48  0.283  0.896  0.574- 126 1.37  60 1.41  38 1.42
  49  0.314  0.028  0.406-  13 1.09  61 1.38  37 1.41
  50  0.185  0.973  0.591-  14 1.09  62 1.38  38 1.41
  51  0.052  0.381  0.472-  15 1.09  63 1.38  76 1.40
  52  0.448  0.618  0.526-  16 1.09  64 1.38  75 1.41
  53  0.116  0.092  0.122-  17 1.09  65 1.39  41 1.41
  54  0.389  0.908  0.881-  18 1.09  66 1.38  42 1.40
  55  0.447  0.028  0.119-  19 1.09  67 1.38  79 1.40
  56  0.053  0.973  0.882-  20 1.09  68 1.38  80 1.41
  57  0.111  0.619  0.592-  22 1.09  69 1.38  45 1.40
  58  0.384  0.378  0.407-  21 1.09  70 1.39  46 1.41
  59  0.185  0.092  0.471-  23 1.09  71 1.38  47 1.41
  60  0.316  0.910  0.528-  24 1.09  72 1.38  48 1.41
  61  0.282  0.015  0.453- 158 1.38  49 1.38  71 1.43
  62  0.218  0.987  0.545- 157 1.38  50 1.38  72 1.43
  63  0.026  0.440  0.486- 159 1.38  51 1.38 106 1.43
  64  0.473  0.558  0.512-  52 1.38 160 1.38 105 1.43
  65  0.059  0.048  0.062- 161 1.38  53 1.39 103 1.43
  66  0.445  0.954  0.940- 162 1.38  54 1.38 104 1.43
  67  0.474  0.014  0.060- 162 1.38  55 1.38 101 1.43
  68  0.027  0.988  0.942-  56 1.38 161 1.38 102 1.43
  69  0.055  0.560  0.546- 159 1.38  57 1.38 100 1.43
  70  0.441  0.438  0.452- 160 1.38  58 1.39  99 1.43
  71  0.218  0.046  0.484- 157 1.38  59 1.38  61 1.43
  72  0.283  0.956  0.514- 158 1.38  60 1.38  62 1.43
  73  0.782  0.074  0.394- 133 1.37  85 1.40  83 1.42
  74  0.719  0.926  0.606- 134 1.37  86 1.40  84 1.42
  75  0.504  0.678  0.573- 135 1.37  52 1.41  81 1.42
  76  0.996  0.320  0.426- 136 1.37  51 1.40  82 1.42
  77  0.583  0.106  0.180- 137 1.37  89 1.40  79 1.42
  78  0.916  0.895  0.822- 138 1.37  90 1.41  80 1.42
  79  0.503  0.075  0.180- 121 1.37  55 1.40  77 1.42
  80  0.996  0.927  0.822- 122 1.37  56 1.41  78 1.42
  81  0.584  0.678  0.604- 142 1.37  93 1.41  75 1.42
  82  0.916  0.320  0.394- 141 1.37  94 1.40  76 1.42
  83  0.717  0.105  0.425- 143 1.37  95 1.40  73 1.42
  84  0.783  0.895  0.575- 144 1.37  96 1.40  74 1.42
  85  0.815  0.027  0.408-  25 1.09  97 1.38  73 1.40
  86  0.685  0.973  0.592-  26 1.09  98 1.38  74 1.40
  87  0.547  0.378  0.470-  27 1.09  99 1.38  40 1.40
  88  0.949  0.619  0.527-  28 1.09 100 1.38  39 1.40
  89  0.610  0.092  0.120-  29 1.09 101 1.38  77 1.40
  90  0.891  0.910  0.883-  30 1.09 102 1.38  78 1.41
  91  0.952  0.031  0.122-  31 1.09 103 1.38  43 1.40
  92  0.551  0.972  0.881-  32 1.09 104 1.38  44 1.40
  93  0.609  0.617  0.590-  34 1.09 105 1.38  81 1.41
  94  0.890  0.380  0.408-  33 1.09 106 1.38  82 1.40
  95  0.684  0.091  0.472-  35 1.09 107 1.38  83 1.40
  96  0.816  0.909  0.528-  36 1.09 108 1.38  84 1.40
  97  0.782  0.014  0.454- 164 1.38  85 1.38 107 1.43
  98  0.718  0.986  0.546- 163 1.38  86 1.38 108 1.43
  99  0.521  0.438  0.484-  87 1.38 165 1.38  70 1.43
 100  0.975  0.560  0.514- 166 1.38  88 1.38  69 1.43
 101  0.554  0.046  0.060- 167 1.38  89 1.38  67 1.43
 102  0.947  0.957  0.942- 168 1.38  90 1.38  68 1.43
 103  0.978  0.017  0.062-  91 1.38 168 1.38  65 1.43
 104  0.525  0.986  0.940- 167 1.38  92 1.38  66 1.43
 105  0.553  0.558  0.544- 165 1.38  93 1.38  64 1.43
 106  0.946  0.440  0.454- 166 1.38  94 1.38  63 1.43
 107  0.718  0.045  0.486- 163 1.38  95 1.38  97 1.43
 108  0.783  0.955  0.515- 164 1.38  96 1.38  98 1.43
 109  0.249  0.143  0.356- 125 1.34 115 1.34   1 2.26
 110  0.251  0.860  0.642- 126 1.34 116 1.34   2 2.14
 111  0.423  0.214  0.361- 123 1.33 118 1.33   3 2.11
 112  0.071  0.784  0.642- 124 1.34 117 1.34   4 2.14
 113  0.076  0.139  0.286- 119 1.33 139 1.33   5 2.11
 114  0.430  0.858  0.717- 120 1.34 140 1.34   6 2.14
 115  0.298  0.098  0.349- 109 1.34  37 1.37   3 2.13
 116  0.201  0.903  0.648- 110 1.34  38 1.37   4 2.18
 117  1.000  0.746  0.598- 112 1.34  39 1.37  12 2.17
 118  0.496  0.252  0.402- 111 1.33  40 1.36  11 2.18
 119  0.130  0.145  0.249- 113 1.33  41 1.37   1 2.07
 120  0.376  0.852  0.754- 114 1.34  42 1.37   2 2.17
 121  0.497  0.099  0.246- 131 1.34  79 1.37   3 2.16
 122  0.002  0.902  0.756- 132 1.34  80 1.37   4 2.18
 123  0.369  0.251  0.355- 111 1.33  46 1.37   1 2.07
 124  0.124  0.746  0.648- 112 1.34  45 1.37   2 2.17
 125  0.200  0.149  0.400- 109 1.34  47 1.37   5 2.14
 126  0.301  0.854  0.598- 110 1.34  48 1.37   6 2.18
 127  0.749  0.141  0.358- 143 1.34 133 1.34   7 2.13
 128  0.751  0.859  0.643- 144 1.34 134 1.34   8 2.14
 129  0.930  0.216  0.358- 141 1.34 136 1.34   9 2.13
 130  0.571  0.782  0.641- 142 1.34 135 1.34  10 2.14
 131  0.569  0.142  0.284- 137 1.34 121 1.34  11 2.13
 132  0.930  0.859  0.718- 122 1.34 138 1.34  12 2.14
 133  0.799  0.098  0.352- 127 1.34  73 1.37   9 2.18
 134  0.701  0.902  0.648- 128 1.34  74 1.37  10 2.17
 135  0.499  0.745  0.597- 130 1.34  75 1.37   6 2.18
 136  0.002  0.254  0.402- 129 1.34  76 1.37   5 2.16
 137  0.622  0.148  0.246- 131 1.34  77 1.37   7 2.18
 138  0.877  0.853  0.756- 132 1.34  78 1.37   8 2.19
 139  0.003  0.098  0.248- 113 1.33  43 1.36   9 2.18
 140  0.501  0.902  0.754- 114 1.34  44 1.37  10 2.17
 141  0.877  0.254  0.352- 129 1.34  82 1.37   7 2.18
 142  0.623  0.744  0.647- 130 1.34  81 1.37   8 2.19
 143  0.699  0.147  0.401- 127 1.34  83 1.37  11 2.18
 144  0.801  0.853  0.599- 128 1.34  84 1.37  12 2.17
 145  0.198  0.279  0.388-   1 2.32   5 2.47
 146  0.303  0.715  0.606-   6 2.45   2 2.46
 147  0.302  0.114  0.220-   1 2.31   3 2.48
 148  0.197  0.894  0.786-   4 2.45   2 2.46
 149  0.500  0.106  0.393-   3 2.43  11 2.46
 150  0.000  0.894  0.608-   4 2.45  12 2.46
 151  0.695  0.285  0.393-  11 2.45   7 2.46
 152  0.804  0.714  0.608-   8 2.45  12 2.46
 153  0.804  0.107  0.214-   9 2.45   7 2.46
 154  0.696  0.892  0.786-   8 2.45  10 2.46
 155  0.999  0.106  0.393-   5 2.43   9 2.46
 156  0.501  0.893  0.607-   6 2.45  10 2.46
 157  0.186  0.032  0.530-  62 1.38  71 1.38
 158  0.314  0.970  0.468-  72 1.38  61 1.38
 159  0.080  0.500  0.532-  63 1.38  69 1.38
 160  0.418  0.498  0.466-  70 1.38  64 1.38
 161  0.082  0.034  0.002-  65 1.38  68 1.38
 162  0.419  0.969  1.000-  67 1.38  66 1.38
 163  0.686  0.031  0.531- 107 1.38  98 1.38
 164  0.814  0.969  0.469-  97 1.38 108 1.38
 165  0.577  0.497  0.529- 105 1.38  99 1.38
 166  0.921  0.500  0.468- 106 1.38 100 1.38
 167  0.579  0.031  0.000- 101 1.38 104 1.38
 168  0.923  0.972  0.002- 102 1.38 103 1.38
 169  0.250  0.244  0.258-   1 1.67
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      2 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000 -0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.030397  0.003684  0.006309      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      2   k-points in BZ     NKDIM =      2   number of bands    NBANDS=    500
   number of dos      NEDOS =    301   number of ions     NIONS =    169
   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=  16913
   dimension x,y,z NGX =   126 NGY =  180 NGZ =  180
   dimension x,y,z NGXF=   252 NGYF=  360 NGZF=  360
   support grid    NGXF=   252 NGYF=  360 NGZF=  360
   ions per type =              12  24  72  36  12  13
 NGX,Y,Z   is equivalent  to a cutoff of  12.73, 13.03, 13.02 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.47, 26.06, 26.04 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   122 NGY =  171 NGZ =  171
 SYSTEM =  unknown system                          
 POSCAR =  Mn  H  C  N 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.  30.58 42.69 42.73*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   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=  -0.618E-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 =  54.94  1.00 12.01 14.00 35.45 16.00
  Ionic Valenz
   ZVAL   =  13.00  1.00  4.00  5.00  7.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00  1.00
   NELECT =     810.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      43.85       295.92
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.782739  1.479163  8.336032  0.612681
  Thomas-Fermi vector in A             =   1.886525
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =    0.100 relaxation time in fs

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field



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


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           95
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      520.00
  volume of cell :     7410.68
      direct lattice vectors                 reciprocal lattice vectors
    16.449200000  0.000000000  0.000000000     0.060793230  0.007367125  0.012617911
    -2.762449631 22.795628655  0.000000000     0.000000000  0.043868060  0.025332144
    -2.718963867-11.412610457 19.763391332     0.000000000  0.000000000  0.050598603

  length of vectors
    16.449200000 22.962400000 22.983300000     0.062524419  0.050656926  0.050598603


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     7410.68
      direct lattice vectors                 reciprocal lattice vectors
    16.449200000  0.000000000  0.000000000     0.060793230  0.007367125  0.012617911
    -2.762449631 22.795628655  0.000000000     0.000000000  0.043868060  0.025332144
    -2.718963867-11.412610457 19.763391332     0.000000000  0.000000000  0.050598603

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.500
   0.03039662  0.00368356  0.00630896       0.500
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.500
   0.50000000 -0.00000000  0.00000000       0.500
 
 position of ions in fractional coordinates (direct lattice) 
   0.24992752  0.20079975  0.29948858
   0.25028110  0.80511432  0.69516409
   0.40232147  0.10703811  0.30528870
   0.09843985  0.89213774  0.69604501
   0.09664404  0.19408481  0.39255307
   0.40259331  0.80462934  0.60838243
   0.74969092  0.19551821  0.30424333
   0.75023069  0.80394894  0.69606525
   0.90269429  0.10822121  0.30372722
   0.59813529  0.89031875  0.69547679
   0.59631035  0.19556334  0.39144851
   0.90292864  0.80511034  0.61005117
   0.36388675  0.00366990  0.38361230
   0.13518648  0.99737297  0.61342002
   0.11334637  0.38222986  0.49714393
   0.38635124  0.61718300  0.50147112
   0.17698869  0.11572110  0.12037256
   0.32751741  0.88567674  0.88187345
   0.38509798  0.00412781  0.11760026
   0.11481759  0.99717194  0.88291729
   0.32363464  0.37929170  0.38329555
   0.17181668  0.61811905  0.61516972
   0.13497217  0.11496258  0.49480830
   0.36606482  0.88761057  0.50377791
   0.86484771  0.00341913  0.38555782
   0.63523997  0.99643402  0.61446590
   0.60897967  0.37928233  0.49348211
   0.88783920  0.61792199  0.50271585
   0.67142620  0.11402194  0.11829650
   0.82981006  0.88790565  0.88494630
   0.88992960  0.00795401  0.12058912
   0.61347147  0.99607925  0.88255906
   0.82888823  0.38174591  0.38511154
   0.66952836  0.61505815  0.61290948
   0.63427404  0.11345351  0.49560826
   0.86602967  0.88658580  0.50461380
   0.28079571  0.07420867  0.39190187
   0.21859114  0.92725611  0.60540015
   0.00557164  0.68005019  0.57401080
   0.48972122  0.31780413  0.42478843
   0.09078713  0.10590059  0.18246312
   0.41527040  0.89416980  0.82014214
   0.00966600  0.07591132  0.18192475
   0.49522187  0.92556447  0.82031923
   0.08507356  0.68009410  0.60580291
   0.40899206  0.31733503  0.39438930
   0.21765885  0.10617803  0.42389031
   0.28290986  0.89602428  0.57417423
   0.31406133  0.02782329  0.40625669
   0.18522934  0.97349372  0.59088948
   0.05179721  0.38064440  0.47241588
   0.44775697  0.61796710  0.52570431
   0.11606235  0.09237589  0.12154594
   0.38887038  0.90830686  0.88065705
   0.44708793  0.02830457  0.11920677
   0.05300867  0.97347175  0.88214617
   0.11091629  0.61944801  0.59204920
   0.38412442  0.37826106  0.40731775
   0.18477019  0.09225678  0.47066720
   0.31601355  0.91016932  0.52761390
   0.28181054  0.01480140  0.45269811
   0.21808330  0.98696474  0.54495961
   0.02550629  0.44000640  0.48599857
   0.47302335  0.55813996  0.51174719
   0.05902633  0.04772659  0.06215735
   0.44457635  0.95410209  0.94004059
   0.47379136  0.01440144  0.05994771
   0.02738653  0.98776285  0.94188136
   0.05519068  0.56005791  0.54611275
   0.44109810  0.43772011  0.45206968
   0.21766663  0.04646948  0.48435817
   0.28270035  0.95558712  0.51359758
   0.78155768  0.07368826  0.39380387
   0.71863172  0.92624760  0.60632458
   0.50437338  0.67845112  0.57272610
   0.99571569  0.31991867  0.42560965
   0.58349824  0.10584426  0.18002072
   0.91648194  0.89544882  0.82208614
   0.50334765  0.07475895  0.17988411
   0.99623938  0.92672822  0.82173245
   0.58372015  0.67801805  0.60439526
   0.91598347  0.31988403  0.39412871
   0.71726029  0.10490851  0.42505660
   0.78288955  0.89500220  0.57505667
   0.81489369  0.02738213  0.40814351
   0.68526196  0.97252500  0.59194598
   0.54697993  0.37829556  0.47003927
   0.94940027  0.61933036  0.52724352
   0.61000124  0.09150906  0.11952099
   0.89095864  0.91031963  0.88312121
   0.95228773  0.03086206  0.12151558
   0.55146687  0.97203125  0.88103098
   0.60881130  0.61691901  0.58997516
   0.88991821  0.38048993  0.40810708
   0.68423599  0.09086854  0.47165944
   0.81598812  0.90909568  0.52849938
   0.78207999  0.01397326  0.45408097
   0.71810404  0.98592890  0.54601611
   0.52127998  0.43772125  0.48353189
   0.97545205  0.55998742  0.51399680
   0.55427383  0.04574967  0.06012581
   0.94714876  0.95652154  0.94218496
   0.97830968  0.01693908  0.06214065
   0.52489733  0.98558799  0.94022730
   0.55270716  0.55780576  0.54364101
   0.94560072  0.43992911  0.45401975
   0.71753881  0.04539647  0.48552092
   0.78264620  0.95453979  0.51461360
   0.24922256  0.14252083  0.35573298
   0.25077893  0.85983077  0.64168693
   0.42335029  0.21379397  0.36147541
   0.07131574  0.78382963  0.64165506
   0.07581125  0.13920903  0.28585023
   0.42962720  0.85815133  0.71659058
   0.29811604  0.09809780  0.34947140
   0.20072942  0.90333218  0.64763227
   0.99976318  0.74621167  0.59786095
   0.49615032  0.25205556  0.40244561
   0.13010381  0.14497038  0.24925682
   0.37649383  0.85207750  0.75400824
   0.49724081  0.09877034  0.24592287
   0.00181338  0.90244945  0.75550748
   0.36948400  0.25051530  0.35543697
   0.12400308  0.74625763  0.64795357
   0.20029778  0.14861356  0.40006444
   0.30081298  0.85387944  0.59817416
   0.74929821  0.14108043  0.35756211
   0.75077822  0.85876034  0.64253851
   0.92983994  0.21614490  0.35793553
   0.57071030  0.78201394  0.64087786
   0.56919229  0.14216293  0.28360062
   0.93004025  0.85874657  0.71824566
   0.79945862  0.09766571  0.35166637
   0.70077769  0.90227016  0.64848840
   0.49906958  0.74479880  0.59696131
   0.00161269  0.25376708  0.40158998
   0.62241247  0.14787076  0.24610908
   0.87724139  0.85291679  0.75603775
   0.00294325  0.09839878  0.24756581
   0.50133032  0.90169445  0.75427895
   0.87698193  0.25375064  0.35201195
   0.62309593  0.74409498  0.64693199
   0.69920988  0.14695171  0.40102277
   0.80077313  0.85286482  0.59903383
   0.19824130  0.27949872  0.38755191
   0.30309133  0.71466251  0.60610245
   0.30195318  0.11413913  0.22029519
   0.19725878  0.89360818  0.78578518
   0.49973293  0.10553127  0.39260620
   0.00034683  0.89410799  0.60831513
   0.69546375  0.28524825  0.39332571
   0.80406295  0.71435059  0.60769277
   0.80395454  0.10688344  0.21428711
   0.69624824  0.89172524  0.78591724
   0.99885546  0.10621900  0.39324121
   0.50102755  0.89302529  0.60726622
   0.18588646  0.03223642  0.53016964
   0.31437178  0.96977552  0.46775474
   0.07967045  0.50002537  0.53208884
   0.41814024  0.49822080  0.46560481
   0.08249292  0.03359663  0.00171883
   0.41949014  0.96864256  0.99995844
   0.68582527  0.03116126  0.53124486
   0.81433446  0.96875848  0.46882338
   0.57670692  0.49746705  0.52868659
   0.92098383  0.49986948  0.46821620
   0.57945185  0.03108505  0.00031574
   0.92271591  0.97202672  0.00246921
   0.25011499  0.24393919  0.25833066
 
 position of ions in cartesian coordinates  (Angst):
   2.74211000  1.15941000  5.91891000
   0.00271000 10.41945000 13.73880000
   5.49211000 -1.04414000  6.03354000
  -2.73775000 12.39315000 13.75621000
  -0.01377000 -0.05577000  7.75818000
   2.74542000 11.39880000 12.02370000
  10.96448000  0.98475000  6.01288000
   8.22725000 10.38260000 13.75661000
  13.72382000 -0.99935000  6.00268000
   5.48841000 12.35817000 13.74498000
   8.20426000 -0.00946000  7.73635000
  10.96967000 11.39072000 12.05668000
   4.93248000 -4.29436000  7.58148000
  -2.19935000 15.73502000 12.12326000
  -0.54315000  3.03946000  9.82525000
   3.28675000  8.34598000  9.91077000
   2.26436000  1.26417000  2.37897000
   0.54298000 10.12508000 17.42881000
   6.00340000 -1.24803000  2.32418000
  -3.26660000 12.65477000 17.44944000
   3.23359000  4.27179000  7.57522000
  -0.55390000  7.06972000 12.15784000
   0.55724000 -3.02641000  9.77909000
   2.19974000 14.48422000  9.95636000
  13.16829000 -4.32228000  7.61993000
   6.02588000 15.70168000 12.14393000
   7.62772000  3.01406000  9.75288000
  11.53040000  8.34862000  9.93537000
  10.40780000  1.24913000  2.33794000
   8.79078000 10.14082000 17.48954000
  14.28878000 -1.19492000  2.38325000
   4.93985000 12.63395000 17.44236000
  11.53289000  4.30701000  7.61111000
   7.64766000  7.02574000 12.11317000
   8.77235000 -3.06994000  9.79490000
  10.42432000 14.45132000  9.97288000
   3.34830000 -2.78099000  7.74531000
  -0.61191000 14.22819000 11.96476000
  -3.34767000  8.95121000 11.34440000
   6.02262000  2.39660000  8.39526000
   0.70472000  0.33169000  3.60609000
   2.13083000 11.02320000 16.20879000
  -0.54535000 -0.34579000  3.59545000
   3.35876000 11.73684000 16.21229000
  -2.12649000  8.58938000 11.97272000
   4.77864000  2.73284000  7.79447000
   2.13446000 -2.41730000  8.37751000
   0.61726000 13.87261000 11.34763000
   3.98460000 -4.00220000  8.02901000
  -1.24896000 15.44781000 11.67798000
  -1.48397000  3.28553000  9.33654000
   4.22877000  8.08729000 10.38970000
   1.32347000  0.71861000  2.40216000
   1.49298000 10.65483000 17.40477000
   6.95193000 -0.71524000  2.35593000
  -4.21574000 12.12331000 17.43420000
  -1.49647000  7.36388000 11.70090000
   4.16613000  3.97414000  8.04998000
   1.50474000 -3.26849000  9.30198000
   1.24931000 14.72643000 10.42744000
   3.36380000 -4.82906000  8.94685000
  -0.62087000 16.27907000 10.77025000
  -2.11735000  4.48371000  9.60498000
   4.84760000  6.88278000 10.11386000
   0.67009000  0.37858000  1.22844000
   2.12133000 11.02104000 18.57839000
   7.59071000 -0.35587000  1.18477000
  -4.83910000 11.76735000 18.61477000
  -2.12415000  6.53430000 10.79304000
   4.81737000  4.81881000  8.93443000
   2.13512000 -4.46849000  9.57256000
   0.61398000 15.92172000 10.15043000
  11.58170000 -2.81456000  7.78290000
   7.61363000 14.19465000 11.98303000
   4.86513000  8.92942000 11.31901000
  14.33775000  2.43543000  8.41149000
   8.81622000  0.35828000  3.55782000
  10.36654000 11.03017000 16.24721000
   7.58405000 -0.34877000  3.55512000
  11.59304000 11.74724000 16.24022000
   6.08541000  8.55812000 11.94490000
  13.11191000  2.79392000  7.78932000
  10.35284000 -2.45955000  8.40056000
   8.84195000 13.83924000 11.36507000
  12.21898000 -4.03379000  8.06630000
   6.97598000 15.41367000 11.69886000
   6.67434000  3.25911000  9.28957000
  12.47245000  8.10080000 10.42012000
   9.45627000  0.72196000  2.36214000
   9.73967000 10.67259000 17.45347000
  15.24872000 -0.68329000  2.40156000
   3.99051000 12.10320000 17.41216000
   6.70613000  7.32990000 11.65991000
  12.47773000  4.01594000  8.06558000
   9.72169000 -3.31146000  9.32159000
   9.47405000 14.69185000 10.44494000
  11.59136000 -4.86372000  8.97418000
   7.60406000 16.24340000 10.79113000
   6.05075000  4.45977000  9.55623000
  13.10093000  6.89922000 10.15832000
   8.82750000  0.35670000  1.18829000
  10.37573000 11.05172000 18.62077000
  15.87666000 -0.32305000  1.22811000
   3.35506000 11.73665000 18.58208000
   6.07254000  6.51117000 10.74419000
  13.10463000  4.84691000  8.97297000
  10.35742000 -4.50622000  9.59554000
   8.83782000 15.88625000 10.17051000
   2.73858000 -0.81099000  7.03049000
   0.00515000 12.27706000 12.68191000
   5.39034000  0.74819000  7.14398000
  -2.73684000 10.54493000 12.68128000
   0.08526000 -0.08894000  5.64937000
   2.74804000 11.38393000 14.16226000
   3.68258000 -1.75218000  6.90674000
  -0.95446000 13.20085000 12.79941000
  12.75837000 10.18721000 11.81576000
   6.37075000  1.15281000  7.95369000
   1.06191000  0.46002000  4.92616000
   1.78908000 10.81844000 14.90176000
   7.23771000 -0.55509000  4.86027000
  -4.51734000 11.94959000 14.93139000
   4.41926000  1.65419000  7.02464000
  -1.78351000  9.61657000 12.80576000
   1.79644000 -1.17804000  7.90663000
   0.96292000 12.63799000 11.82195000
  10.96343000 -0.86470000  7.06664000
   8.23038000 12.24294000 12.69874000
  13.72482000  0.84218000  7.07402000
   5.48493000 10.51241000 12.66592000
   8.19894000  0.00407000  5.60491000
  10.97329000 11.37861000 14.19497000
  11.92449000 -1.78708000  6.95012000
   7.27154000 13.16687000 12.81633000
   4.52871000 10.16527000 11.79798000
  -1.76640000  1.20159000  7.93678000
   9.16054000  0.56206000  4.86395000
  10.01814000 10.81441000 14.94187000
  -0.89653000 -0.58231000  4.89274000
   3.70474000 11.94640000 14.90711000
  12.76757000  1.76703000  6.95695000
   6.43492000  9.57893000 12.78557000
  10.00513000 -1.22686000  7.92557000
   9.18733000 12.60505000 11.83894000
   1.43507000  1.94837000  7.65934000
   1.36342000  9.37397000 11.97864000
   4.05261000  0.08773000  4.35378000
  -1.36032000 11.40250000 15.52978000
   6.86120000 -2.07501000  7.75923000
  -4.11821000 13.43929000 12.02237000
   9.58240000  2.01354000  7.77345000
   9.60054000  9.34871000 12.01007000
  12.34651000 -0.00910000  4.23504000
   6.85250000 11.35807000 15.53239000
  15.06774000 -2.06658000  7.77178000
   4.12343000 13.42658000 12.00164000
   1.52712000 -5.31577000 10.47795000
   1.22040000 16.76834000  9.24442000
  -1.51751000  5.32587000 10.51588000
   4.23580000  6.04349000  9.20193000
   1.25946000  0.74624000  0.03397000
   1.50560000 10.66868000 19.76257000
   9.75076000 -5.35255000 10.49920000
   9.44429000 16.73296000  9.26554000
   6.67466000  5.30638000 10.44864000
  12.49552000  6.05127000  9.25354000
   9.44479000  0.70500000  0.00624000
  12.48605000 22.12978000  0.04880000
   2.73793000  2.61252000  5.10549000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:  199571
 k-point  2 :   0.5000-0.0000 0.0000  plane waves:  199486

 maximum and minimum number of plane-waves per node :     19978    19938

 maximum number of plane-waves:    199571
 maximum index in each direction: 
   IXMAX=   30   IYMAX=   42   IZMAX=   42
   IXMIN=  -31   IYMIN=  -42   IZMIN=  -42

 NGX is ok and might be reduce to 124
 NGY is ok and might be reduce to 170
 NGZ is ok and might be reduce to 170

 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   414611. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      88462. kBytes
   fftplans  :      25042. kBytes
   grid      :      77523. kBytes
   one-center:        528. kBytes
   wavefun   :     193056. kBytes
 
     INWAV:  cpu time   28.2880: real time   28.4219
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 61   NGY = 85   NGZ = 85
  (NGX  =252   NGY  =360   NGZ  =360)
  gives a total of 440725 points

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


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


 Maximum index for augmentation-charges          798 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.091
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 2x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0093: real time    0.0093


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


    POTLOK:  cpu time    1.2590: real time    1.2610
    SETDIJ:  cpu time    0.0338: real time    0.0339
    TRIAL :  cpu time   45.4870: real time   45.5322
    CORREC:  cpu time   13.4755: real time   13.4843
    CHARGE:  cpu time    3.3526: real time    3.3555
    --------------------------------------------
      LOOP:  cpu time   63.6851: real time   63.7447

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1260060E+04  (-0.1008605E-05)
 number of electron     810.0000006 magnetization       2.0000003
 augmentation part      100.0824904 magnetization       1.2694048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       446.94764765
  Ewald energy   TEWEN  =     96017.41999928
  -Hartree energ DENC   =   -143482.31360630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3232.68200707
  PAW double counting   =     83303.73115039   -84082.82558227
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11953.87175917
  atomic energy  EATOM  =     55258.17008477
  ---------------------------------------------------
  free energy    TOTEN  =     -1260.06005860 eV

  energy without entropy =    -1260.06005860  energy(sigma->0) =    -1260.06005860


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




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


    POTLOK:  cpu time    1.2478: real time    1.2485
    SETDIJ:  cpu time    0.0340: real time    0.0340
    TRIAL :  cpu time   45.5791: real time   45.6123
    CORREC:  cpu time   13.3146: real time   13.3821
    CHARGE:  cpu time    3.3471: real time    3.3519
    --------------------------------------------
      LOOP:  cpu time   63.5238: real time   63.6307

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1008208E-05  (-0.7074055E-06)
 number of electron     810.0000006 magnetization       2.0000003
 augmentation part      100.0825132 magnetization       1.2694007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       446.94764765
  Ewald energy   TEWEN  =     96017.41999928
  -Hartree energ DENC   =   -143482.31347740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3232.68209241
  PAW double counting   =     83303.73984990   -84082.83302242
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11953.87323378
  atomic energy  EATOM  =     55258.17008477
  ---------------------------------------------------
  free energy    TOTEN  =     -1260.06005960 eV

  energy without entropy =    -1260.06005960  energy(sigma->0) =    -1260.06005960


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




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


    POTLOK:  cpu time    1.2473: real time    1.2482
    SETDIJ:  cpu time    0.0345: real time    0.0346
    TRIAL :  cpu time   45.3878: real time   45.4300
    CORREC:  cpu time   13.4159: real time   13.4369
    CHARGE:  cpu time    3.3933: real time    3.4046
    --------------------------------------------
      LOOP:  cpu time   63.4800: real time   63.5556

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7212657E-06  (-0.3081510E-06)
 number of electron     810.0000006 magnetization       2.0000003
 augmentation part      100.0825448 magnetization       1.2694099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       446.94764765
  Ewald energy   TEWEN  =     96017.41999928
  -Hartree energ DENC   =   -143482.32639516
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3232.68241957
  PAW double counting   =     83303.77480549   -84082.86832023
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11953.86030169
  atomic energy  EATOM  =     55258.17008477
  ---------------------------------------------------
  free energy    TOTEN  =     -1260.06006033 eV

  energy without entropy =    -1260.06006033  energy(sigma->0) =    -1260.06006033


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


  average scaling for gradient   0.9967


 average (electrostatic) potential at core
  the test charge radii are     0.9577  0.5201  0.6991  0.7089  0.9406  0.7215
  (the norm of the test charge is              1.0000)
       1 -78.1883       2 -77.2361       3 -77.3718       4 -77.2277       5 -77.3640
       6 -77.2281       7 -77.3280       8 -77.2354       9 -77.3294      10 -77.2398
      11 -77.3304      12 -77.2404      13 -40.9653      14 -40.9484      15 -41.1049
      16 -40.9413      17 -40.7582      18 -40.9971      19 -41.1118      20 -40.9388
      21 -40.7456      22 -41.0014      23 -40.9673      24 -40.9511      25 -41.0092
      26 -40.9786      27 -40.9824      28 -40.9946      29 -41.0327      30 -40.9530
      31 -40.9792      32 -40.9922      33 -41.0349      34 -40.9595      35 -41.0123
      36 -40.9811      37 -58.3116      38 -58.3319      39 -58.3712      40 -58.3732
      41 -58.4093      42 -58.3711      43 -58.3725      44 -58.3717      45 -58.3704
      46 -58.4077      47 -58.3085      48 -58.3312      49 -57.6439      50 -57.6377
      51 -57.7523      52 -57.6398      53 -57.6043      54 -57.6859      55 -57.7572
      56 -57.6365      57 -57.6868      58 -57.5999      59 -57.6419      60 -57.6380
      61 -59.2395      62 -59.2542      63 -59.3541      64 -59.2533      65 -59.2491
      66 -59.3052      67 -59.3586      68 -59.2518      69 -59.3048      70 -59.2483
      71 -59.2385      72 -59.2544      73 -58.3930      74 -58.3618      75 -58.3310
      76 -58.4514      77 -58.4357      78 -58.3328      79 -58.4574      80 -58.3297
      81 -58.3323      82 -58.4313      83 -58.3923      84 -58.3613      85 -57.6912
      86 -57.6689      87 -57.6368      88 -57.6845      89 -57.7241      90 -57.6420
      91 -57.6350      92 -57.6829      93 -57.6434      94 -57.7234      95 -57.6912
      96 -57.6693      97 -59.3091      98 -59.2881      99 -59.2569     100 -59.3037
     101 -59.3409     102 -59.2572     103 -59.2561     104 -59.3034     105 -59.2577
     106 -59.3389     107 -59.3095     108 -59.2886     109 -73.6970     110 -73.7850
     111 -73.8746     112 -73.8192     113 -73.8727     114 -73.8197     115 -73.0482
     116 -73.0593     117 -73.0992     118 -73.1452     119 -73.3926     120 -73.1012
     121 -73.2166     122 -73.0588     123 -73.3993     124 -73.1003     125 -73.0433
     126 -73.0592     127 -73.8533     128 -73.8128     129 -73.8952     130 -73.7853
     131 -73.8998     132 -73.7853     133 -73.1305     134 -73.0952     135 -73.0569
     136 -73.2062     137 -73.1815     138 -73.0512     139 -73.1455     140 -73.1008
     141 -73.1765     142 -73.0511     143 -73.1306     144 -73.0950     145 -98.4145
     146 -98.0344     147 -98.4377     148 -98.0342     149 -98.1584     150 -98.0343
     151 -98.1224     152 -98.0445     153 -98.1231     154 -98.0434     155 -98.1580
     156 -98.0353     157 -80.7069     158 -80.7068     159 -80.7979     160 -80.6929
     161 -80.6936     162 -80.8005     163 -80.7674     164 -80.7674     165 -80.7312
     166 -80.7861     167 -80.7879     168 -80.7296     169 -77.1129
 
 
 
 E-fermi :  -2.6192     XC(G=0):  -2.9876     alpha+bet : -2.2551


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -53.0034      1.00000
      2     -52.9977      1.00000
      3     -52.9785      1.00000
      4     -52.8927      1.00000
      5     -52.8852      1.00000
      6     -52.8839      1.00000
      7     -52.8832      1.00000
      8     -52.8765      1.00000
      9     -52.8502      1.00000
     10     -52.8321      1.00000
     11     -52.8251      1.00000
     12     -52.8099      1.00000
     13     -52.7622      1.00000
     14     -52.7514      1.00000
     15     -52.7511      1.00000
     16     -52.7126      1.00000
     17     -52.7032      1.00000
     18     -52.7021      1.00000
     19     -50.2408      1.00000
     20     -50.2296      1.00000
     21     -50.0067      1.00000
     22     -48.3136      1.00000
     23     -48.3129      1.00000
     24     -48.2207      1.00000
     25     -48.2201      1.00000
     26     -48.2177      1.00000
     27     -48.1840      1.00000
     28     -48.1839      1.00000
     29     -48.1577      1.00000
     30     -48.1563      1.00000
     31     -48.0975      1.00000
     32     -48.0973      1.00000
     33     -48.0937      1.00000
     34     -48.0677      1.00000
     35     -48.0669      1.00000
     36     -48.0643      1.00000
     37     -26.7371      1.00000
     38     -26.7338      1.00000
     39     -26.7112      1.00000
     40     -26.6381      1.00000
     41     -26.6370      1.00000
     42     -26.6321      1.00000
     43     -26.0845      1.00000
     44     -26.0716      1.00000
     45     -26.0429      1.00000
     46     -26.0293      1.00000
     47     -25.9769      1.00000
     48     -25.9749      1.00000
     49     -25.9603      1.00000
     50     -25.9556      1.00000
     51     -25.9071      1.00000
     52     -25.9017      1.00000
     53     -25.8967      1.00000
     54     -25.8626      1.00000
     55     -25.8617      1.00000
     56     -25.8594      1.00000
     57     -25.8372      1.00000
     58     -25.7593      1.00000
     59     -25.7587      1.00000
     60     -25.7581      1.00000
     61     -20.9241      1.00000
     62     -20.9100      1.00000
     63     -20.8971      1.00000
     64     -20.8844      1.00000
     65     -20.8240      1.00000
     66     -20.8102      1.00000
     67     -20.8058      1.00000
     68     -20.7825      1.00000
     69     -20.7786      1.00000
     70     -20.7732      1.00000
     71     -20.7384      1.00000
     72     -20.7034      1.00000
     73     -20.6455      1.00000
     74     -20.6422      1.00000
     75     -20.6169      1.00000
     76     -20.5628      1.00000
     77     -20.5608      1.00000
     78     -20.5565      1.00000
     79     -20.0166      1.00000
     80     -20.0134      1.00000
     81     -19.9865      1.00000
     82     -19.9455      1.00000
     83     -19.9439      1.00000
     84     -19.9302      1.00000
     85     -18.8562      1.00000
     86     -18.4277      1.00000
     87     -18.4239      1.00000
     88     -18.3911      1.00000
     89     -18.3766      1.00000
     90     -18.3693      1.00000
     91     -18.3313      1.00000
     92     -18.1312      1.00000
     93     -18.1277      1.00000
     94     -18.1006      1.00000
     95     -18.0520      1.00000
     96     -18.0337      1.00000
     97     -18.0319      1.00000
     98     -18.0065      1.00000
     99     -17.9455      1.00000
    100     -17.7673      1.00000
    101     -17.7483      1.00000
    102     -17.7090      1.00000
    103     -17.6898      1.00000
    104     -17.6678      1.00000
    105     -17.6473      1.00000
    106     -17.6438      1.00000
    107     -17.5958      1.00000
    108     -17.5918      1.00000
    109     -17.5727      1.00000
    110     -17.4203      1.00000
    111     -17.3992      1.00000
    112     -17.3772      1.00000
    113     -17.3629      1.00000
    114     -17.3435      1.00000
    115     -17.3165      1.00000
    116     -17.1343      1.00000
    117     -17.1241      1.00000
    118     -17.0974      1.00000
    119     -17.0513      1.00000
    120     -17.0431      1.00000
    121     -17.0360      1.00000
    122     -15.2623      1.00000
    123     -15.2534      1.00000
    124     -15.2272      1.00000
    125     -15.2009      1.00000
    126     -15.1968      1.00000
    127     -15.1912      1.00000
    128     -15.1807      1.00000
    129     -15.1574      1.00000
    130     -15.1511      1.00000
    131     -15.1282      1.00000
    132     -15.1210      1.00000
    133     -15.0885      1.00000
    134     -14.9791      1.00000
    135     -14.9760      1.00000
    136     -14.9543      1.00000
    137     -14.8935      1.00000
    138     -14.8926      1.00000
    139     -14.8881      1.00000
    140     -13.7264      1.00000
    141     -13.7198      1.00000
    142     -13.6936      1.00000
    143     -13.6686      1.00000
    144     -13.6557      1.00000
    145     -13.6162      1.00000
    146     -13.6061      1.00000
    147     -13.5956      1.00000
    148     -13.5748      1.00000
    149     -13.5315      1.00000
    150     -13.5205      1.00000
    151     -13.5117      1.00000
    152     -13.2912      1.00000
    153     -13.2506      1.00000
    154     -13.2308      1.00000
    155     -13.2276      1.00000
    156     -13.2044      1.00000
    157     -13.1998      1.00000
    158     -12.7278      1.00000
    159     -12.7242      1.00000
    160     -12.6966      1.00000
    161     -12.6661      1.00000
    162     -12.6587      1.00000
    163     -12.6038      1.00000
    164     -12.5091      1.00000
    165     -12.4690      1.00000
    166     -12.4643      1.00000
    167     -12.4392      1.00000
    168     -12.4181      1.00000
    169     -12.4124      1.00000
    170     -11.9312      1.00000
    171     -11.8765      1.00000
    172     -11.8209      1.00000
    173     -11.8014      1.00000
    174     -11.7629      1.00000
    175     -11.7267      1.00000
    176     -10.9798      1.00000
    177     -10.8660      1.00000
    178     -10.7773      1.00000
    179     -10.7442      1.00000
    180     -10.7141      1.00000
    181     -10.6801      1.00000
    182     -10.5795      1.00000
    183     -10.5386      1.00000
    184     -10.5281      1.00000
    185     -10.5129      1.00000
    186     -10.5112      1.00000
    187     -10.4681      1.00000
    188     -10.4421      1.00000
    189     -10.3992      1.00000
    190     -10.3911      1.00000
    191     -10.3859      1.00000
    192     -10.3431      1.00000
    193     -10.3116      1.00000
    194     -10.3065      1.00000
    195     -10.2888      1.00000
    196     -10.2639      1.00000
    197     -10.2474      1.00000
    198     -10.2245      1.00000
    199     -10.2105      1.00000
    200     -10.2098      1.00000
    201     -10.2034      1.00000
    202     -10.1965      1.00000
    203     -10.1756      1.00000
    204     -10.1411      1.00000
    205     -10.1029      1.00000
    206     -10.0984      1.00000
    207     -10.0474      1.00000
    208     -10.0091      1.00000
    209      -9.9341      1.00000
    210      -9.9325      1.00000
    211      -9.8344      1.00000
    212      -9.7352      1.00000
    213      -9.7286      1.00000
    214      -9.6942      1.00000
    215      -9.6393      1.00000
    216      -9.6184      1.00000
    217      -9.6132      1.00000
    218      -9.6125      1.00000
    219      -9.6092      1.00000
    220      -9.5859      1.00000
    221      -9.5358      1.00000
    222      -9.5110      1.00000
    223      -9.5055      1.00000
    224      -9.4605      1.00000
    225      -9.3732      1.00000
    226      -9.3343      1.00000
    227      -9.3206      1.00000
    228      -9.2746      1.00000
    229      -9.2637      1.00000
    230      -9.0289      1.00000
    231      -9.0272      1.00000
    232      -8.9973      1.00000
    233      -8.9720      1.00000
    234      -8.9669      1.00000
    235      -8.9502      1.00000
    236      -8.7881      1.00000
    237      -8.7853      1.00000
    238      -8.7664      1.00000
    239      -8.6997      1.00000
    240      -8.6989      1.00000
    241      -8.6943      1.00000
    242      -8.6381      1.00000
    243      -8.6346      1.00000
    244      -8.6136      1.00000
    245      -8.5533      1.00000
    246      -8.5412      1.00000
    247      -8.5386      1.00000
    248      -8.3293      1.00000
    249      -8.3228      1.00000
    250      -8.2825      1.00000
    251      -8.2100      1.00000
    252      -8.1768      1.00000
    253      -8.1246      1.00000
    254      -8.0583      1.00000
    255      -8.0239      1.00000
    256      -7.9721      1.00000
    257      -7.9523      1.00000
    258      -7.9111      1.00000
    259      -7.9044      1.00000
    260      -7.8532      1.00000
    261      -7.8504      1.00000
    262      -7.8178      1.00000
    263      -7.8109      1.00000
    264      -7.7920      1.00000
    265      -7.7848      1.00000
    266      -7.7781      1.00000
    267      -7.7541      1.00000
    268      -7.7337      1.00000
    269      -7.7165      1.00000
    270      -7.6715      1.00000
    271      -7.5728      1.00000
    272      -7.5374      1.00000
    273      -7.4580      1.00000
    274      -7.3545      1.00000
    275      -7.3504      1.00000
    276      -7.3344      1.00000
    277      -7.2894      1.00000
    278      -7.2651      1.00000
    279      -7.2087      1.00000
    280      -7.1811      1.00000
    281      -7.1759      1.00000
    282      -7.1376      1.00000
    283      -7.1325      1.00000
    284      -7.1188      1.00000
    285      -7.0906      1.00000
    286      -7.0434      1.00000
    287      -7.0134      1.00000
    288      -7.0006      1.00000
    289      -6.9843      1.00000
    290      -6.9694      1.00000
    291      -6.9402      1.00000
    292      -6.9329      1.00000
    293      -6.9136      1.00000
    294      -6.8643      1.00000
    295      -6.8601      1.00000
    296      -6.8471      1.00000
    297      -6.8435      1.00000
    298      -6.8096      1.00000
    299      -6.7927      1.00000
    300      -6.7671      1.00000
    301      -6.7272      1.00000
    302      -6.7255      1.00000
    303      -6.7144      1.00000
    304      -6.6964      1.00000
    305      -6.6795      1.00000
    306      -6.6424      1.00000
    307      -6.5907      1.00000
    308      -6.5890      1.00000
    309      -6.5773      1.00000
    310      -6.5722      1.00000
    311      -6.5692      1.00000
    312      -6.5540      1.00000
    313      -6.5342      1.00000
    314      -6.5324      1.00000
    315      -6.5043      1.00000
    316      -6.5006      1.00000
    317      -6.4993      1.00000
    318      -6.4726      1.00000
    319      -6.4584      1.00000
    320      -6.4530      1.00000
    321      -6.4410      1.00000
    322      -6.4144      1.00000
    323      -6.3404      1.00000
    324      -6.3289      1.00000
    325      -6.3262      1.00000
    326      -6.2958      1.00000
    327      -6.2729      1.00000
    328      -6.2642      1.00000
    329      -6.2500      1.00000
    330      -6.2187      1.00000
    331      -6.1579      1.00000
    332      -6.1543      1.00000
    333      -6.1258      1.00000
    334      -6.0816      1.00000
    335      -6.0441      1.00000
    336      -6.0035      1.00000
    337      -5.9978      1.00000
    338      -5.8281      1.00000
    339      -5.7499      1.00000
    340      -5.7444      1.00000
    341      -5.7221      1.00000
    342      -5.6914      1.00000
    343      -5.6505      1.00000
    344      -5.6457      1.00000
    345      -5.5773      1.00000
    346      -5.5586      1.00000
    347      -5.5396      1.00000
    348      -5.5208      1.00000
    349      -5.4760      1.00000
    350      -5.4236      1.00000
    351      -5.3789      1.00000
    352      -5.3341      1.00000
    353      -5.3242      1.00000
    354      -5.2936      1.00000
    355      -5.1981      1.00000
    356      -5.0937      1.00000
    357      -4.9914      1.00000
    358      -4.9879      1.00000
    359      -4.9546      1.00000
    360      -4.9495      1.00000
    361      -4.9218      1.00000
    362      -4.9101      1.00000
    363      -4.8443      1.00000
    364      -4.8302      1.00000
    365      -4.8117      1.00000
    366      -4.7516      1.00000
    367      -4.7456      1.00000
    368      -4.7382      1.00000
    369      -4.7170      1.00000
    370      -4.7132      1.00000
    371      -4.6957      1.00000
    372      -4.6845      1.00000
    373      -4.6698      1.00000
    374      -4.6427      1.00000
    375      -4.6252      1.00000
    376      -4.6069      1.00000
    377      -4.5968      1.00000
    378      -4.5543      1.00000
    379      -4.5168      1.00000
    380      -4.4265      1.00000
    381      -4.3485      1.00000
    382      -4.1576      1.00000
    383      -4.1109      1.00000
    384      -4.0740      1.00000
    385      -4.0592      1.00000
    386      -4.0566      1.00000
    387      -3.9546      1.00000
    388      -3.9285      1.00000
    389      -3.8147      1.00000
    390      -3.7885      1.00000
    391      -3.7662      1.00000
    392      -3.7477      1.00000
    393      -3.7126      1.00000
    394      -3.6693      1.00000
    395      -3.6613      1.00000
    396      -3.6529      1.00000
    397      -3.6212      1.00000
    398      -3.6012      1.00000
    399      -3.5932      1.00000
    400      -3.5649      1.00000
    401      -3.0343      1.00000
    402      -2.9584      1.00000
    403      -2.9370      1.00000
    404      -2.8561      1.00000
    405      -2.8403      1.00000
    406      -2.8317      1.00000
    407      -2.1875      0.00000
    408      -1.4442      0.00000
    409      -1.3737      0.00000
    410      -1.3310      0.00000
    411      -1.3276      0.00000
    412      -1.2993      0.00000
    413      -1.2207      0.00000
    414      -1.1030      0.00000
    415      -1.1015      0.00000
    416      -1.0486      0.00000
    417      -1.0326      0.00000
    418      -1.0273      0.00000
    419      -0.9793      0.00000
    420      -0.9716      0.00000
    421      -0.9620      0.00000
    422      -0.9155      0.00000
    423      -0.9132      0.00000
    424      -0.8284      0.00000
    425      -0.7911      0.00000
    426      -0.7145      0.00000
    427      -0.7012      0.00000
    428      -0.6655      0.00000
    429      -0.6416      0.00000
    430      -0.5727      0.00000
    431      -0.5692      0.00000
    432      -0.4529      0.00000
    433      -0.4391      0.00000
    434      -0.3974      0.00000
    435      -0.3805      0.00000
    436      -0.3557      0.00000
    437      -0.3449      0.00000
    438      -0.3430      0.00000
    439      -0.3344      0.00000
    440      -0.3106      0.00000
    441      -0.3076      0.00000
    442      -0.2905      0.00000
    443       0.1749      0.00000
    444       0.2308      0.00000
    445       0.2528      0.00000
    446       0.2949      0.00000
    447       0.2999      0.00000
    448       0.4459      0.00000
    449       0.4608      0.00000
    450       0.4796      0.00000
    451       0.4901      0.00000
    452       0.5071      0.00000
    453       0.5369      0.00000
    454       0.6083      0.00000
    455       0.7438      0.00000
    456       0.7480      0.00000
    457       0.7964      0.00000
    458       0.8407      0.00000
    459       0.8464      0.00000
    460       0.8845      0.00000
    461       0.8895      0.00000
    462       0.9064      0.00000
    463       0.9635      0.00000
    464       0.9881      0.00000
    465       1.0194      0.00000
    466       1.0256      0.00000
    467       1.0611      0.00000
    468       1.0828      0.00000
    469       1.1583      0.00000
    470       1.1713      0.00000
    471       1.2817      0.00000
    472       1.2828      0.00000
    473       1.2977      0.00000
    474       1.3390      0.00000
    475       1.3418      0.00000
    476       1.3790      0.00000
    477       1.4067      0.00000
    478       1.4209      0.00000
    479       1.5571      0.00000
    480       1.6375      0.00000
    481       1.6494      0.00000
    482       1.6635      0.00000
    483       1.6857      0.00000
    484       1.6943      0.00000
    485       1.7065      0.00000
    486       1.7222      0.00000
    487       1.7361      0.00000
    488       1.7594      0.00000
    489       1.8657      0.00000
    490       1.8871      0.00000
    491       1.9259      0.00000
    492       2.0042      0.00000
    493       2.0585      0.00000
    494       2.0842      0.00000
    495       2.0881      0.00000
    496       2.1074      0.00000
    497       2.1408      0.00000
    498       2.1583      0.00000
    499       2.1715      0.00000
    500       2.2082      0.00000

 k-point     2 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -53.0034      1.00000
      2     -52.9977      1.00000
      3     -52.9785      1.00000
      4     -52.8927      1.00000
      5     -52.8852      1.00000
      6     -52.8839      1.00000
      7     -52.8832      1.00000
      8     -52.8765      1.00000
      9     -52.8502      1.00000
     10     -52.8321      1.00000
     11     -52.8251      1.00000
     12     -52.8099      1.00000
     13     -52.7622      1.00000
     14     -52.7514      1.00000
     15     -52.7511      1.00000
     16     -52.7126      1.00000
     17     -52.7032      1.00000
     18     -52.7021      1.00000
     19     -50.2408      1.00000
     20     -50.2296      1.00000
     21     -50.0067      1.00000
     22     -48.3136      1.00000
     23     -48.3129      1.00000
     24     -48.2207      1.00000
     25     -48.2201      1.00000
     26     -48.2177      1.00000
     27     -48.1840      1.00000
     28     -48.1839      1.00000
     29     -48.1577      1.00000
     30     -48.1563      1.00000
     31     -48.0975      1.00000
     32     -48.0973      1.00000
     33     -48.0937      1.00000
     34     -48.0677      1.00000
     35     -48.0669      1.00000
     36     -48.0643      1.00000
     37     -26.7371      1.00000
     38     -26.7338      1.00000
     39     -26.7112      1.00000
     40     -26.6381      1.00000
     41     -26.6370      1.00000
     42     -26.6321      1.00000
     43     -26.0828      1.00000
     44     -26.0743      1.00000
     45     -26.0407      1.00000
     46     -26.0305      1.00000
     47     -25.9749      1.00000
     48     -25.9732      1.00000
     49     -25.9687      1.00000
     50     -25.9503      1.00000
     51     -25.9085      1.00000
     52     -25.9005      1.00000
     53     -25.8969      1.00000
     54     -25.8626      1.00000
     55     -25.8617      1.00000
     56     -25.8594      1.00000
     57     -25.8372      1.00000
     58     -25.7593      1.00000
     59     -25.7587      1.00000
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    497       2.1667      0.00000
    498       2.1793      0.00000
    499       2.2236      0.00000
    500       2.2661      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -52.9809      1.00000
      2     -52.9795      1.00000
      3     -52.8906      1.00000
      4     -52.8896      1.00000
      5     -52.8858      1.00000
      6     -52.8488      1.00000
      7     -52.8487      1.00000
      8     -52.8080      1.00000
      9     -52.8060      1.00000
     10     -52.7638      1.00000
     11     -52.7636      1.00000
     12     -52.7585      1.00000
     13     -52.7358      1.00000
     14     -52.7161      1.00000
     15     -52.7148      1.00000
     16     -52.7112      1.00000
     17     -52.7074      1.00000
     18     -52.2355      1.00000
     19     -48.3559      1.00000
     20     -48.3489      1.00000
     21     -48.3074      1.00000
     22     -48.2424      1.00000
     23     -48.2344      1.00000
     24     -48.2186      1.00000
     25     -48.2168      1.00000
     26     -48.2119      1.00000
     27     -48.2120      1.00000
     28     -48.2085      1.00000
     29     -48.1784      1.00000
     30     -48.1549      1.00000
     31     -48.0876      1.00000
     32     -48.0818      1.00000
     33     -48.0816      1.00000
     34     -48.0543      1.00000
     35     -48.0505      1.00000
     36     -48.0501      1.00000
     37     -26.7374      1.00000
     38     -26.7341      1.00000
     39     -26.7073      1.00000
     40     -26.6382      1.00000
     41     -26.6371      1.00000
     42     -26.6345      1.00000
     43     -26.0734      1.00000
     44     -26.0607      1.00000
     45     -26.0362      1.00000
     46     -26.0217      1.00000
     47     -25.9832      1.00000
     48     -25.9796      1.00000
     49     -25.9684      1.00000
     50     -25.9632      1.00000
     51     -25.9009      1.00000
     52     -25.8950      1.00000
     53     -25.8913      1.00000
     54     -25.8629      1.00000
     55     -25.8597      1.00000
     56     -25.8334      1.00000
     57     -25.8246      1.00000
     58     -25.7604      1.00000
     59     -25.7594      1.00000
     60     -25.7588      1.00000
     61     -20.9229      1.00000
     62     -20.8939      1.00000
     63     -20.8856      1.00000
     64     -20.8797      1.00000
     65     -20.8378      1.00000
     66     -20.8313      1.00000
     67     -20.8266      1.00000
     68     -20.7977      1.00000
     69     -20.7586      1.00000
     70     -20.7531      1.00000
     71     -20.7240      1.00000
     72     -20.6658      1.00000
     73     -20.6456      1.00000
     74     -20.6424      1.00000
     75     -20.6150      1.00000
     76     -20.5617      1.00000
     77     -20.5595      1.00000
     78     -20.5553      1.00000
     79     -20.0168      1.00000
     80     -20.0136      1.00000
     81     -19.9852      1.00000
     82     -19.9430      1.00000
     83     -19.9412      1.00000
     84     -19.9286      1.00000
     85     -19.7261      1.00000
     86     -18.4278      1.00000
     87     -18.4243      1.00000
     88     -18.3881      1.00000
     89     -18.3701      1.00000
     90     -18.3632      1.00000
     91     -18.3292      1.00000
     92     -18.1310      1.00000
     93     -18.1276      1.00000
     94     -18.1011      1.00000
     95     -18.0453      1.00000
     96     -18.0334      1.00000
     97     -18.0306      1.00000
     98     -17.9817      1.00000
     99     -17.8964      1.00000
    100     -17.7676      1.00000
    101     -17.7471      1.00000
    102     -17.6989      1.00000
    103     -17.6895      1.00000
    104     -17.6696      1.00000
    105     -17.6455      1.00000
    106     -17.6432      1.00000
    107     -17.5963      1.00000
    108     -17.5929      1.00000
    109     -17.5728      1.00000
    110     -17.4199      1.00000
    111     -17.3991      1.00000
    112     -17.3741      1.00000
    113     -17.3578      1.00000
    114     -17.3393      1.00000
    115     -17.3102      1.00000
    116     -17.1343      1.00000
    117     -17.1242      1.00000
    118     -17.0983      1.00000
    119     -17.0502      1.00000
    120     -17.0414      1.00000
    121     -17.0333      1.00000
    122     -15.2625      1.00000
    123     -15.2541      1.00000
    124     -15.2282      1.00000
    125     -15.1968      1.00000
    126     -15.1938      1.00000
    127     -15.1915      1.00000
    128     -15.1802      1.00000
    129     -15.1506      1.00000
    130     -15.1470      1.00000
    131     -15.1235      1.00000
    132     -15.1165      1.00000
    133     -15.0856      1.00000
    134     -14.9784      1.00000
    135     -14.9754      1.00000
    136     -14.9479      1.00000
    137     -14.8947      1.00000
    138     -14.8922      1.00000
    139     -14.8883      1.00000
    140     -13.7259      1.00000
    141     -13.7209      1.00000
    142     -13.6940      1.00000
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    229      -9.2373      1.00000
    230      -9.0293      1.00000
    231      -9.0271      1.00000
    232      -8.9984      1.00000
    233      -8.9707      1.00000
    234      -8.9637      1.00000
    235      -8.9469      1.00000
    236      -8.7888      1.00000
    237      -8.7860      1.00000
    238      -8.7595      1.00000
    239      -8.7000      1.00000
    240      -8.6992      1.00000
    241      -8.6980      1.00000
    242      -8.6376      1.00000
    243      -8.6347      1.00000
    244      -8.6113      1.00000
    245      -8.5543      1.00000
    246      -8.5412      1.00000
    247      -8.5400      1.00000
    248      -8.3677      1.00000
    249      -8.3114      1.00000
    250      -8.2747      1.00000
    251      -8.2285      1.00000
    252      -8.1543      1.00000
    253      -8.1050      1.00000
    254      -8.0483      1.00000
    255      -8.0162      1.00000
    256      -7.9779      1.00000
    257      -7.8978      1.00000
    258      -7.8649      1.00000
    259      -7.8578      1.00000
    260      -7.8492      1.00000
    261      -7.8338      1.00000
    262      -7.8185      1.00000
    263      -7.7983      1.00000
    264      -7.7854      1.00000
    265      -7.7782      1.00000
    266      -7.7606      1.00000
    267      -7.7507      1.00000
    268      -7.7067      1.00000
    269      -7.7021      1.00000
    270      -7.6654      1.00000
    271      -7.6609      1.00000
    272      -7.4882      1.00000
    273      -7.4818      1.00000
    274      -7.3967      1.00000
    275      -7.3331      1.00000
    276      -7.2605      1.00000
    277      -7.2356      1.00000
    278      -7.2335      1.00000
    279      -7.2141      1.00000
    280      -7.2012      1.00000
    281      -7.1401      1.00000
    282      -7.1397      1.00000
    283      -7.1280      1.00000
    284      -7.1113      1.00000
    285      -7.0559      1.00000
    286      -7.0353      1.00000
    287      -7.0159      1.00000
    288      -6.9897      1.00000
    289      -6.9864      1.00000
    290      -6.9680      1.00000
    291      -6.9216      1.00000
    292      -6.9011      1.00000
    293      -6.8656      1.00000
    294      -6.8551      1.00000
    295      -6.8278      1.00000
    296      -6.8228      1.00000
    297      -6.7961      1.00000
    298      -6.7866      1.00000
    299      -6.7785      1.00000
    300      -6.7499      1.00000
    301      -6.7427      1.00000
    302      -6.7392      1.00000
    303      -6.7128      1.00000
    304      -6.7116      1.00000
    305      -6.6799      1.00000
    306      -6.6353      1.00000
    307      -6.6308      1.00000
    308      -6.6111      1.00000
    309      -6.6065      1.00000
    310      -6.5889      1.00000
    311      -6.5648      1.00000
    312      -6.5505      1.00000
    313      -6.5450      1.00000
    314      -6.5232      1.00000
    315      -6.5090      1.00000
    316      -6.5048      1.00000
    317      -6.4743      1.00000
    318      -6.4708      1.00000
    319      -6.4693      1.00000
    320      -6.4507      1.00000
    321      -6.4314      1.00000
    322      -6.4129      1.00000
    323      -6.3636      1.00000
    324      -6.3583      1.00000
    325      -6.3440      1.00000
    326      -6.3097      1.00000
    327      -6.2999      1.00000
    328      -6.2444      1.00000
    329      -6.1700      1.00000
    330      -6.1420      1.00000
    331      -6.1413      1.00000
    332      -6.1130      1.00000
    333      -6.1117      1.00000
    334      -6.0914      1.00000
    335      -6.0449      1.00000
    336      -6.0253      1.00000
    337      -6.0241      1.00000
    338      -5.9106      1.00000
    339      -5.8343      1.00000
    340      -5.8134      1.00000
    341      -5.6919      1.00000
    342      -5.6753      1.00000
    343      -5.6568      1.00000
    344      -5.6477      1.00000
    345      -5.6354      1.00000
    346      -5.6020      1.00000
    347      -5.5509      1.00000
    348      -5.5430      1.00000
    349      -5.5363      1.00000
    350      -5.4969      1.00000
    351      -5.4948      1.00000
    352      -5.3740      1.00000
    353      -5.3322      1.00000
    354      -5.3018      1.00000
    355      -5.2714      1.00000
    356      -5.1589      1.00000
    357      -5.0382      1.00000
    358      -5.0359      1.00000
    359      -4.9530      1.00000
    360      -4.9364      1.00000
    361      -4.9275      1.00000
    362      -4.8942      1.00000
    363      -4.8877      1.00000
    364      -4.8231      1.00000
    365      -4.7907      1.00000
    366      -4.7752      1.00000
    367      -4.7686      1.00000
    368      -4.7517      1.00000
    369      -4.7184      1.00000
    370      -4.6968      1.00000
    371      -4.6836      1.00000
    372      -4.6627      1.00000
    373      -4.6574      1.00000
    374      -4.6297      1.00000
    375      -4.5864      1.00000
    376      -4.5735      1.00000
    377      -4.5666      1.00000
    378      -4.5326      1.00000
    379      -4.4781      1.00000
    380      -4.4711      1.00000
    381      -4.0957      1.00000
    382      -4.0947      1.00000
    383      -4.0156      1.00000
    384      -4.0113      1.00000
    385      -3.9891      1.00000
    386      -3.9549      1.00000
    387      -3.8190      1.00000
    388      -3.7952      1.00000
    389      -3.7712      1.00000
    390      -3.7016      1.00000
    391      -3.6914      1.00000
    392      -3.6702      1.00000
    393      -3.6643      1.00000
    394      -3.6538      1.00000
    395      -3.6037      1.00000
    396      -3.5827      1.00000
    397      -3.5544      1.00000
    398      -3.0032      1.00000
    399      -2.9589      1.00000
    400      -2.9010      1.00000
    401      -2.8961      1.00000
    402      -2.8405      1.00000
    403      -2.7453      1.00000
    404      -2.7279      1.00000
    405      -2.2236      0.00000
    406      -1.4730      0.00000
    407      -1.4470      0.00000
    408      -1.3609      0.00000
    409      -1.3296      0.00000
    410      -1.3058      0.00000
    411      -1.2954      0.00000
    412      -1.2126      0.00000
    413      -1.2085      0.00000
    414      -1.1003      0.00000
    415      -1.0933      0.00000
    416      -1.0226      0.00000
    417      -0.9852      0.00000
    418      -0.9838      0.00000
    419      -0.9522      0.00000
    420      -0.9423      0.00000
    421      -0.9138      0.00000
    422      -0.8564      0.00000
    423      -0.8518      0.00000
    424      -0.7682      0.00000
    425      -0.6748      0.00000
    426      -0.6400      0.00000
    427      -0.6307      0.00000
    428      -0.5981      0.00000
    429      -0.5259      0.00000
    430      -0.4745      0.00000
    431      -0.4264      0.00000
    432      -0.3997      0.00000
    433      -0.3949      0.00000
    434      -0.3888      0.00000
    435      -0.3843      0.00000
    436      -0.3372      0.00000
    437      -0.3298      0.00000
    438      -0.3236      0.00000
    439      -0.3108      0.00000
    440      -0.3061      0.00000
    441      -0.2875      0.00000
    442      -0.2835      0.00000
    443       0.1734      0.00000
    444       0.1851      0.00000
    445       0.2149      0.00000
    446       0.2777      0.00000
    447       0.2942      0.00000
    448       0.3254      0.00000
    449       0.4481      0.00000
    450       0.4516      0.00000
    451       0.4738      0.00000
    452       0.5055      0.00000
    453       0.5384      0.00000
    454       0.5723      0.00000
    455       0.7757      0.00000
    456       0.8158      0.00000
    457       0.8346      0.00000
    458       0.8538      0.00000
    459       0.8582      0.00000
    460       0.8792      0.00000
    461       0.9002      0.00000
    462       0.9256      0.00000
    463       0.9766      0.00000
    464       0.9839      0.00000
    465       1.0483      0.00000
    466       1.0683      0.00000
    467       1.0964      0.00000
    468       1.1316      0.00000
    469       1.1579      0.00000
    470       1.2067      0.00000
    471       1.2148      0.00000
    472       1.2542      0.00000
    473       1.2802      0.00000
    474       1.3274      0.00000
    475       1.3796      0.00000
    476       1.4020      0.00000
    477       1.5107      0.00000
    478       1.6054      0.00000
    479       1.6371      0.00000
    480       1.6622      0.00000
    481       1.6653      0.00000
    482       1.6708      0.00000
    483       1.6784      0.00000
    484       1.6983      0.00000
    485       1.7137      0.00000
    486       1.7254      0.00000
    487       1.7664      0.00000
    488       1.7836      0.00000
    489       1.8022      0.00000
    490       1.8828      0.00000
    491       2.0010      0.00000
    492       2.0072      0.00000
    493       2.0276      0.00000
    494       2.0613      0.00000
    495       2.0999      0.00000
    496       2.1313      0.00000
    497       2.1782      0.00000
    498       2.2199      0.00000
    499       2.2351      0.00000
    500       2.2594      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
-48.122  -0.116  -0.001  10.483   0.051   0.001  -0.003   0.067
 -0.116 -48.245  -0.009   0.051  10.538   0.005  -0.001  -0.047
 -0.001  -0.009 -48.310   0.001   0.005  10.567  -0.007  -0.001
 10.483   0.051   0.001   4.445  -0.016  -0.001   0.001  -0.022
  0.051  10.538   0.005  -0.016   4.428  -0.003   0.000   0.020
  0.001   0.005  10.567  -0.001  -0.003   4.418   0.010   0.000
 -0.003  -0.001  -0.007   0.001   0.000   0.010  -7.843   0.032
  0.067  -0.047  -0.001  -0.022   0.020   0.000   0.032  -7.929
  0.017   0.004   0.002  -0.009  -0.006  -0.001   0.054  -0.080
 -0.001   0.002   0.004   0.000  -0.000  -0.006  -0.229   0.065
  0.070  -0.032   0.001  -0.025   0.008  -0.000  -0.047  -0.126
 -0.003  -0.001  -0.007   0.001   0.000   0.009  -8.258   0.032
  0.066  -0.046  -0.001  -0.021   0.019   0.000   0.032  -8.344
  0.017   0.004   0.002  -0.009  -0.006  -0.001   0.053  -0.078
 -0.001   0.002   0.004   0.000  -0.000  -0.005  -0.225   0.064
  0.068  -0.031   0.001  -0.025   0.008  -0.000  -0.046  -0.125
  0.013  -0.008   0.000  -0.010   0.006  -0.000   0.001   0.027
  0.027  -0.016   0.001  -0.021   0.012  -0.000   0.001   0.054
 pseudopotential strength for first ion, spin component:           2
-49.691  -0.177   0.001  11.211   0.079   0.000  -0.001   0.065
 -0.177 -49.900   0.002   0.079  11.305   0.000  -0.001  -0.065
  0.001   0.002 -49.992   0.000   0.000  11.346  -0.036  -0.001
 11.211   0.079   0.000   4.206  -0.022  -0.001   0.000  -0.024
  0.079  11.305   0.000  -0.022   4.180  -0.001   0.000   0.032
  0.000   0.000  11.346  -0.001  -0.001   4.168   0.026   0.000
 -0.001  -0.001  -0.036   0.000   0.000   0.026  -9.375  -0.017
  0.065  -0.065  -0.001  -0.024   0.032   0.000  -0.017  -9.286
  0.031   0.024   0.001  -0.017  -0.017  -0.000  -0.034  -0.052
 -0.001   0.001   0.020   0.000   0.000  -0.015  -0.023  -0.034
  0.082  -0.023   0.000  -0.035   0.005   0.000   0.029   0.191
 -0.001  -0.001  -0.035   0.000   0.000   0.025  -9.768  -0.017
  0.064  -0.064  -0.001  -0.023   0.031   0.000  -0.017  -9.681
  0.030   0.023   0.001  -0.017  -0.016  -0.000  -0.034  -0.051
 -0.001   0.001   0.019   0.000   0.000  -0.014  -0.022  -0.034
  0.080  -0.022   0.000  -0.035   0.005   0.000   0.029   0.189
  0.025  -0.014   0.000  -0.014   0.008  -0.000   0.000   0.042
  0.051  -0.029   0.000  -0.029   0.016  -0.000   0.001   0.083
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.000  -0.000  -0.043  -0.003  -0.001  -0.001   0.042   0.001  -0.001   0.033   0.001  -0.042  -0.001   0.001  -0.032
 -0.000   1.988  -0.000  -0.003  -0.046  -0.002  -0.001  -0.015  -0.013   0.001  -0.025   0.001   0.014   0.014  -0.001   0.026
 -0.000  -0.000   1.988  -0.001  -0.002  -0.049   0.016  -0.001   0.000  -0.009  -0.000  -0.017   0.001  -0.001   0.010  -0.000
 -0.043  -0.003  -0.001   0.241  -0.029   0.005   0.010   0.334   0.124  -0.000   0.324  -0.007  -0.481  -0.149   0.005  -0.464
 -0.003  -0.046  -0.002  -0.029   0.205   0.010  -0.002  -0.250   0.024  -0.012  -0.128   0.002   0.335  -0.014   0.011   0.204
 -0.001  -0.002  -0.049   0.005   0.010   0.195  -0.106   0.002  -0.008   0.063  -0.009   0.105   0.000   0.006  -0.062   0.009
 -0.001  -0.001   0.016   0.010  -0.002  -0.106   4.978   0.182   0.311  -1.510  -0.025  -3.743  -0.055  -0.045   0.538  -0.231
  0.042  -0.015  -0.001   0.334  -0.250   0.002   0.182   5.494  -0.630   0.466   0.609  -0.052  -5.342   0.276  -0.199  -1.945
  0.001  -0.013   0.000   0.124   0.024  -0.008   0.311  -0.630   4.994   0.234   0.893  -0.044   0.276  -3.388   0.175  -1.042
 -0.001   0.001  -0.009  -0.000  -0.012   0.063  -1.510   0.466   0.234   3.249  -0.193   0.539  -0.203   0.175  -3.149  -0.277
  0.033  -0.025  -0.000   0.324  -0.128  -0.009  -0.025   0.609   0.893  -0.193   5.114  -0.229  -1.948  -1.042  -0.274  -4.728
  0.001   0.001  -0.017  -0.007   0.002   0.105  -3.743  -0.052  -0.044   0.539  -0.229   3.759  -0.046  -0.158   0.103   0.426
 -0.042   0.014   0.001  -0.481   0.335   0.000  -0.055  -5.342   0.276  -0.203  -1.948  -0.046   6.248  -0.054  -0.003   3.077
 -0.001   0.014  -0.001  -0.149  -0.014   0.006  -0.045   0.276  -3.388   0.175  -1.042  -0.158  -0.054   3.073  -0.492   1.254
  0.001  -0.001   0.010   0.005   0.011  -0.062   0.538  -0.199   0.175  -3.149  -0.274   0.103  -0.003  -0.492   3.910   0.636
 -0.032   0.026  -0.000  -0.464   0.204   0.009  -0.231  -1.945  -1.042  -0.277  -4.728   0.426   3.077   1.254   0.636   5.399
  0.014  -0.008  -0.000   0.243  -0.138   0.003  -0.116   0.799   0.188  -0.220   0.687   0.125  -1.105  -0.249   0.238  -0.945
 -0.009   0.005  -0.000  -0.041   0.023  -0.000   0.016  -0.221  -0.047   0.026  -0.191  -0.023   0.286   0.060  -0.040   0.244
 total augmentation occupancy for first ion, spin component:           2
  0.002  -0.000  -0.000   0.007  -0.000  -0.000   0.001   0.005   0.006   0.000   0.009  -0.001  -0.004  -0.006  -0.000  -0.009
 -0.000   0.002   0.000  -0.000   0.007  -0.000   0.000  -0.010   0.006  -0.000   0.000  -0.000   0.010  -0.007   0.000  -0.001
 -0.000   0.000   0.002  -0.000  -0.000   0.006  -0.010   0.000  -0.000   0.006  -0.000   0.011  -0.000   0.000  -0.006   0.000
  0.007  -0.000  -0.000  -0.001  -0.006  -0.000  -0.006   0.096  -0.028  -0.002   0.042   0.003  -0.083   0.010   0.002  -0.053
 -0.000   0.007  -0.000  -0.006  -0.008  -0.000  -0.000   0.009  -0.073   0.004  -0.075  -0.001   0.014   0.041  -0.002   0.057
 -0.000  -0.000   0.006  -0.000  -0.000  -0.012   0.097  -0.006   0.008  -0.056   0.004  -0.052   0.004  -0.005   0.030  -0.002
  0.001   0.000  -0.010  -0.006  -0.000   0.097  -4.015  -0.222  -0.475   2.338   0.365   2.324   0.123   0.283  -1.583  -0.207
  0.005  -0.010   0.000   0.096   0.009  -0.006  -0.222  -1.633   1.283  -0.510   2.307   0.124   0.620  -0.954   0.300  -1.518
  0.006   0.006  -0.000  -0.028  -0.073   0.008  -0.475   1.283  -4.252  -0.611  -0.424   0.284  -0.953   2.351   0.343   0.400
  0.000  -0.000   0.006  -0.002   0.004  -0.056   2.338  -0.510  -0.611  -1.293   0.720  -1.581   0.297   0.340   0.478  -0.416
  0.009   0.000  -0.000   0.042  -0.075   0.004   0.365   2.307  -0.424   0.720  -1.818  -0.211  -1.517   0.401  -0.422   0.688
 -0.001  -0.000   0.011   0.003  -0.001  -0.052   2.324   0.124   0.284  -1.581  -0.211  -1.244  -0.074  -0.184   1.051   0.131
 -0.004   0.010  -0.000  -0.083   0.014   0.004   0.123   0.620  -0.953   0.297  -1.517  -0.074  -0.022   0.661  -0.190   1.066
 -0.006  -0.007   0.000   0.010   0.041  -0.005   0.283  -0.954   2.351   0.340   0.401  -0.184   0.661  -1.235  -0.212  -0.273
 -0.000   0.000  -0.006   0.002  -0.002   0.030  -1.583   0.300   0.343   0.478  -0.422   1.051  -0.190  -0.212  -0.017   0.268
 -0.009  -0.001   0.000  -0.053   0.057  -0.002  -0.207  -1.518   0.400  -0.416   0.688   0.131   1.066  -0.273   0.268  -0.071
  0.004  -0.002  -0.000   0.010  -0.006   0.000  -0.005   0.098   0.016  -0.006   0.075   0.004  -0.058  -0.006   0.001  -0.044
 -0.001   0.001   0.000   0.001  -0.000  -0.000   0.004   0.001  -0.000   0.010   0.002  -0.003  -0.021  -0.005  -0.005  -0.021


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.325   6.373   5.060  11.758
  2        0.225   6.205   4.917  11.347
  3        0.233   6.215   4.916  11.364
  4        0.224   6.203   4.917  11.344
  5        0.232   6.215   4.916  11.363
  6        0.224   6.203   4.917  11.343
  7        0.223   6.202   4.916  11.341
  8        0.222   6.200   4.916  11.338
  9        0.224   6.203   4.916  11.343
 10        0.225   6.205   4.917  11.347
 11        0.224   6.203   4.916  11.342
 12        0.225   6.204   4.917  11.346
 13        0.633   0.048   0.000   0.681
 14        0.633   0.048   0.000   0.680
 15        0.633   0.047   0.000   0.681
 16        0.633   0.048   0.000   0.681
 17        0.630   0.048   0.000   0.678
 18        0.633   0.048   0.000   0.680
 19        0.633   0.047   0.000   0.681
 20        0.633   0.048   0.000   0.681
 21        0.629   0.048   0.000   0.677
 22        0.633   0.048   0.000   0.680
 23        0.633   0.048   0.000   0.681
 24        0.633   0.048   0.000   0.680
 25        0.633   0.048   0.000   0.681
 26        0.633   0.048   0.000   0.680
 27        0.633   0.048   0.000   0.680
 28        0.633   0.048   0.000   0.680
 29        0.633   0.048   0.000   0.680
 30        0.633   0.047   0.000   0.680
 31        0.633   0.048   0.000   0.680
 32        0.633   0.048   0.000   0.680
 33        0.633   0.048   0.000   0.680
 34        0.633   0.047   0.000   0.680
 35        0.633   0.048   0.000   0.681
 36        0.633   0.048   0.000   0.680
 37        0.867   1.798   0.000   2.665
 38        0.867   1.795   0.000   2.662
 39        0.867   1.797   0.000   2.664
 40        0.868   1.798   0.000   2.666
 41        0.863   1.787   0.000   2.650
 42        0.868   1.797   0.000   2.665
 43        0.868   1.798   0.000   2.667
 44        0.867   1.797   0.000   2.664
 45        0.868   1.797   0.000   2.665
 46        0.863   1.788   0.000   2.651
 47        0.867   1.798   0.000   2.666
 48        0.867   1.796   0.000   2.663
 49        0.862   1.797   0.000   2.659
 50        0.862   1.798   0.000   2.660
 51        0.862   1.799   0.000   2.662
 52        0.862   1.797   0.000   2.659
 53        0.862   1.791   0.000   2.652
 54        0.863   1.799   0.000   2.662
 55        0.862   1.800   0.000   2.662
 56        0.863   1.797   0.000   2.660
 57        0.863   1.799   0.000   2.662
 58        0.862   1.791   0.000   2.653
 59        0.862   1.797   0.000   2.660
 60        0.863   1.798   0.000   2.660
 61        0.851   1.737   0.000   2.588
 62        0.851   1.736   0.000   2.588
 63        0.852   1.737   0.000   2.589
 64        0.851   1.735   0.000   2.586
 65        0.850   1.732   0.000   2.582
 66        0.852   1.738   0.000   2.590
 67        0.852   1.737   0.000   2.589
 68        0.851   1.735   0.000   2.586
 69        0.852   1.738   0.000   2.590
 70        0.850   1.732   0.000   2.582
 71        0.851   1.738   0.000   2.589
 72        0.851   1.736   0.000   2.588
 73        0.868   1.797   0.000   2.664
 74        0.867   1.797   0.000   2.664
 75        0.867   1.795   0.000   2.662
 76        0.867   1.797   0.000   2.664
 77        0.868   1.797   0.000   2.665
 78        0.867   1.794   0.000   2.661
 79        0.867   1.797   0.000   2.664
 80        0.867   1.795   0.000   2.662
 81        0.867   1.795   0.000   2.662
 82        0.868   1.797   0.000   2.665
 83        0.868   1.797   0.000   2.665
 84        0.867   1.797   0.000   2.664
 85        0.863   1.799   0.000   2.662
 86        0.863   1.799   0.000   2.662
 87        0.864   1.803   0.000   2.667
 88        0.863   1.798   0.000   2.661
 89        0.863   1.799   0.000   2.662
 90        0.862   1.797   0.000   2.659
 91        0.864   1.803   0.000   2.667
 92        0.863   1.799   0.000   2.662
 93        0.862   1.798   0.000   2.660
 94        0.863   1.799   0.000   2.662
 95        0.863   1.800   0.000   2.663
 96        0.863   1.799   0.000   2.662
 97        0.852   1.738   0.000   2.590
 98        0.852   1.738   0.000   2.590
 99        0.852   1.739   0.000   2.591
100        0.852   1.738   0.000   2.590
101        0.852   1.738   0.000   2.590
102        0.852   1.737   0.000   2.588
103        0.852   1.739   0.000   2.591
104        0.852   1.738   0.000   2.590
105        0.852   1.737   0.000   2.589
106        0.852   1.738   0.000   2.590
107        0.852   1.738   0.000   2.590
108        0.852   1.738   0.000   2.590
109        1.259   2.542   0.000   3.802
110        1.258   2.566   0.000   3.824
111        1.258   2.576   0.000   3.834
112        1.258   2.566   0.000   3.825
113        1.258   2.576   0.000   3.834
114        1.258   2.566   0.000   3.825
115        1.247   2.616   0.000   3.862
116        1.250   2.607   0.000   3.857
117        1.250   2.609   0.000   3.859
118        1.250   2.612   0.000   3.862
119        1.244   2.607   0.000   3.850
120        1.250   2.610   0.000   3.860
121        1.248   2.611   0.000   3.860
122        1.250   2.608   0.000   3.858
123        1.244   2.608   0.000   3.851
124        1.250   2.610   0.000   3.860
125        1.247   2.616   0.000   3.863
126        1.250   2.608   0.000   3.858
127        1.258   2.568   0.000   3.826
128        1.258   2.566   0.000   3.825
129        1.258   2.567   0.000   3.825
130        1.258   2.566   0.000   3.824
131        1.258   2.567   0.000   3.825
132        1.258   2.566   0.000   3.824
133        1.250   2.608   0.000   3.858
134        1.250   2.610   0.000   3.860
135        1.250   2.607   0.000   3.857
136        1.248   2.610   0.000   3.859
137        1.250   2.609   0.000   3.859
138        1.250   2.605   0.000   3.855
139        1.250   2.613   0.000   3.863
140        1.250   2.610   0.000   3.860
141        1.250   2.609   0.000   3.859
142        1.250   2.605   0.000   3.855
143        1.250   2.609   0.000   3.858
144        1.250   2.610   0.000   3.860
145        1.600   3.528   0.000   5.128
146        1.596   3.541   0.000   5.138
147        1.600   3.527   0.000   5.127
148        1.596   3.542   0.000   5.138
149        1.597   3.541   0.000   5.138
150        1.596   3.542   0.000   5.138
151        1.596   3.541   0.000   5.137
152        1.596   3.541   0.000   5.137
153        1.596   3.541   0.000   5.137
154        1.596   3.541   0.000   5.138
155        1.597   3.541   0.000   5.138
156        1.596   3.542   0.000   5.138
157        1.560   3.584   0.000   5.144
158        1.560   3.584   0.000   5.144
159        1.560   3.586   0.000   5.146
160        1.559   3.581   0.000   5.141
161        1.560   3.581   0.000   5.141
162        1.560   3.586   0.000   5.146
163        1.560   3.586   0.000   5.146
164        1.560   3.586   0.000   5.146
165        1.560   3.586   0.000   5.146
166        1.560   3.586   0.000   5.146
167        1.560   3.586   0.000   5.146
168        1.560   3.586   0.000   5.146
169        1.598   3.290   0.000   4.889
------------------------------------------------
tot      164.489 385.913  59.141 609.543
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.008  -0.011  -2.163  -2.182
  2       -0.029  -0.039  -4.265  -4.333
  3        0.031   0.041   4.237   4.310
  4        0.029   0.038   4.269   4.336
  5        0.030   0.041   4.239   4.310
  6        0.029   0.038   4.270   4.337
  7        0.029   0.039   4.271   4.338
  8        0.028   0.038   4.275   4.341
  9       -0.029  -0.038  -4.266  -4.333
 10       -0.029  -0.039  -4.266  -4.334
 11       -0.029  -0.038  -4.266  -4.333
 12       -0.029  -0.039  -4.267  -4.334
 13        0.000  -0.000   0.000   0.000
 14        0.000  -0.000   0.000   0.000
 15        0.000   0.000   0.000   0.000
 16        0.000  -0.000   0.000   0.000
 17       -0.000  -0.000   0.000  -0.000
 18       -0.000   0.000   0.000  -0.000
 19        0.000   0.000   0.000   0.000
 20        0.000  -0.000   0.000   0.000
 21       -0.000  -0.000   0.000  -0.000
 22       -0.000   0.000   0.000  -0.000
 23        0.000  -0.000   0.000   0.000
 24        0.000  -0.000   0.000   0.000
 25       -0.000   0.000   0.000  -0.000
 26       -0.000   0.000   0.000  -0.000
 27        0.000   0.000   0.000   0.000
 28       -0.000   0.000   0.000  -0.000
 29        0.000  -0.000   0.000   0.000
 30        0.000  -0.000   0.000   0.000
 31        0.000   0.000   0.000   0.000
 32       -0.000   0.000   0.000  -0.000
 33        0.000  -0.000   0.000   0.000
 34        0.000  -0.000   0.000   0.000
 35       -0.000   0.000   0.000  -0.000
 36       -0.000   0.000   0.000  -0.000
 37        0.001   0.005   0.000   0.006
 38        0.000   0.001   0.000   0.002
 39       -0.000  -0.002   0.000  -0.002
 40        0.000  -0.001   0.000  -0.001
 41        0.001   0.004   0.000   0.004
 42       -0.000  -0.002   0.000  -0.002
 43       -0.000  -0.001   0.000  -0.001
 44       -0.000  -0.002   0.000  -0.002
 45       -0.000  -0.002   0.000  -0.002
 46        0.001   0.004   0.000   0.004
 47        0.001   0.004   0.000   0.006
 48        0.000   0.001   0.000   0.002
 49       -0.000   0.000   0.000   0.000
 50       -0.000   0.001   0.000   0.001
 51        0.000   0.001   0.000   0.001
 52       -0.000   0.001   0.000   0.001
 53        0.000  -0.002   0.000  -0.002
 54        0.000  -0.001   0.000  -0.001
 55        0.000   0.001   0.000   0.002
 56       -0.000   0.001   0.000   0.001
 57        0.000  -0.001   0.000  -0.001
 58        0.000  -0.002   0.000  -0.002
 59       -0.000   0.001   0.000   0.001
 60       -0.000   0.001   0.000   0.001
 61       -0.000  -0.000   0.000  -0.000
 62       -0.000  -0.002   0.000  -0.002
 63       -0.000  -0.002   0.000  -0.002
 64       -0.000  -0.002   0.000  -0.002
 65        0.000   0.002   0.000   0.002
 66        0.000   0.002   0.000   0.002
 67       -0.000  -0.002   0.000  -0.002
 68       -0.000  -0.002   0.000  -0.002
 69        0.000   0.002   0.000   0.002
 70        0.000   0.001   0.000   0.002
 71       -0.000  -0.000   0.000  -0.000
 72       -0.000  -0.002   0.000  -0.002
 73       -0.000  -0.001   0.000  -0.002
 74       -0.000  -0.002   0.000  -0.002
 75        0.000   0.001   0.000   0.002
 76        0.000   0.001   0.000   0.002
 77        0.000   0.001   0.000   0.002
 78        0.000   0.001   0.000   0.002
 79        0.000   0.001   0.000   0.002
 80        0.000   0.001   0.000   0.002
 81        0.000   0.001   0.000   0.002
 82        0.000   0.001   0.000   0.002
 83       -0.000  -0.001   0.000  -0.001
 84       -0.000  -0.002   0.000  -0.002
 85        0.000  -0.001   0.000  -0.001
 86        0.000  -0.001   0.000  -0.001
 87        0.000  -0.001   0.000  -0.001
 88        0.000  -0.001   0.000  -0.001
 89       -0.000   0.001   0.000   0.001
 90       -0.000   0.001   0.000   0.001
 91        0.000  -0.001   0.000  -0.001
 92        0.000  -0.001   0.000  -0.001
 93       -0.000   0.001   0.000   0.001
 94       -0.000   0.001   0.000   0.001
 95        0.000  -0.001   0.000  -0.001
 96        0.000  -0.001   0.000  -0.001
 97        0.000   0.002   0.000   0.002
 98        0.000   0.001   0.000   0.002
 99        0.000   0.002   0.000   0.002
100        0.000   0.002   0.000   0.002
101       -0.000  -0.002   0.000  -0.002
102       -0.000  -0.002   0.000  -0.002
103        0.000   0.002   0.000   0.002
104        0.000   0.002   0.000   0.002
105       -0.000  -0.002   0.000  -0.002
106       -0.000  -0.002   0.000  -0.002
107        0.000   0.002   0.000   0.002
108        0.000   0.001   0.000   0.002
109        0.004   0.026   0.000   0.030
110       -0.007   0.002   0.000  -0.005
111        0.010   0.005   0.000   0.014
112        0.007  -0.003   0.000   0.004
113        0.010   0.005   0.000   0.014
114        0.007  -0.003   0.000   0.004
115        0.003   0.010   0.000   0.013
116        0.003   0.005   0.000   0.009
117       -0.003  -0.005   0.000  -0.008
118       -0.003   0.001   0.000  -0.002
119        0.004   0.011   0.000   0.015
120       -0.003  -0.005   0.000  -0.008
121        0.002   0.002   0.000   0.003
122        0.003   0.005   0.000   0.008
123        0.004   0.012   0.000   0.015
124       -0.003  -0.005   0.000  -0.008
125        0.004   0.010   0.000   0.014
126        0.003   0.006   0.000   0.009
127        0.007  -0.001   0.000   0.007
128        0.007  -0.003   0.000   0.004
129       -0.007   0.002   0.000  -0.005
130       -0.007   0.002   0.000  -0.005
131       -0.007   0.002   0.000  -0.005
132       -0.007   0.002   0.000  -0.005
133       -0.003  -0.005   0.000  -0.008
134       -0.003  -0.005   0.000  -0.008
135        0.003   0.005   0.000   0.008
136        0.002   0.002   0.000   0.003
137        0.003   0.005   0.000   0.008
138        0.003   0.006   0.000   0.010
139       -0.003   0.001   0.000  -0.001
140       -0.003  -0.005   0.000  -0.008
141        0.003   0.005   0.000   0.008
142        0.003   0.006   0.000   0.010
143       -0.003  -0.006   0.000  -0.009
144       -0.003  -0.006   0.000  -0.009
145        0.003   0.034   0.000   0.037
146       -0.000  -0.000   0.000  -0.000
147        0.003   0.035   0.000   0.038
148       -0.000  -0.001   0.000  -0.001
149        0.000   0.004   0.000   0.004
150       -0.000   0.000   0.000   0.000
151        0.000  -0.001   0.000  -0.001
152       -0.000  -0.001   0.000  -0.001
153        0.000  -0.000   0.000  -0.000
154       -0.000  -0.000   0.000  -0.000
155        0.000   0.003   0.000   0.003
156       -0.000  -0.000   0.000  -0.000
157       -0.000  -0.002   0.000  -0.002
158       -0.000  -0.002   0.000  -0.002
159       -0.000  -0.000   0.000  -0.000
160       -0.000  -0.000   0.000  -0.000
161       -0.000  -0.000   0.000  -0.000
162       -0.000  -0.000   0.000  -0.000
163        0.000   0.003   0.000   0.003
164        0.000   0.003   0.000   0.003
165        0.000   0.000   0.000   0.000
166       -0.000  -0.000   0.000  -0.000
167       -0.000  -0.000   0.000  -0.000
168        0.000  -0.000   0.000  -0.000
169       -0.006  -0.480   0.000  -0.486
------------------------------------------------
tot        0.057  -0.273   2.069   1.853
 
    FORLOC:  cpu time    0.2739: real time    0.2742
    FORNL :  cpu time   50.4481: real time   50.5704
    STRESS:  cpu time   70.6582: real time   70.7018
    FORCOR:  cpu time    1.4022: real time    1.4025
    OFIELD:  cpu time    0.0032: real time    0.0032

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

         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)  -12.53723

 E6    (eV) :    -8.3701
 E8    (eV) :    -4.1672
 % E8        : 33.24
    FORVDW:  cpu time    1.1235: real time    1.1243

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   446.94765   446.94765   446.94765
  Ewald  109623.49904 -7093.58460 -6512.76037   103.66682    35.49393   306.79173
  Hartree122192.15174 10340.57023 10949.60658   108.96019   133.06946   267.01458
  E(xc)   -3571.67272 -3577.67020 -3577.91501    -0.07780    -0.49409     0.09682
  Local  ************-13647.09206-14827.29735  -215.36724  -167.28056  -572.63755
  n-local  -567.51154  -534.97181  -536.08057     0.50456    -0.90752     0.80839
  augment  1046.71473  1040.59360  1037.61772    -0.18751    -2.41285    -0.63075
  Kinetic 13020.74275 13026.71024 13020.76119     1.82869     1.96855    -2.62018
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -9.13205    -4.99979    -5.03774    -0.00156    -0.02458    -0.00131
  -------------------------------------------------------------------------------------
  Total      -3.20801    -3.49675    -4.15789    -0.67385    -0.58765    -1.17827
  in kB      -0.69357    -0.75599    -0.89893    -0.14569    -0.12705    -0.25474
  external pressure =       -0.78 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     7410.68
      direct lattice vectors                 reciprocal lattice vectors
    16.449200000  0.000000000  0.000000000     0.060793230  0.007367125  0.012617911
    -2.762449631 22.795628655  0.000000000     0.000000000  0.043868060  0.025332144
    -2.718963867-11.412610457 19.763391332     0.000000000  0.000000000  0.050598603

  length of vectors
    16.449200000 22.962400000 22.983300000     0.062524419  0.050656926  0.050598603


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.285E+01 -.414E+03 0.239E+03   -.282E+01 0.419E+03 -.242E+03   -.317E-01 -.553E+01 0.310E+01
   -.663E+00 0.658E+03 -.377E+03   0.669E+00 -.656E+03 0.376E+03   -.268E-02 -.267E+01 0.149E+01
   -.545E+02 0.743E+03 0.397E+03   0.537E+02 -.741E+03 -.395E+03   0.861E+00 -.278E+01 -.249E+01
   0.186E+01 -.671E+03 -.384E+03   -.190E+01 0.669E+03 0.382E+03   0.406E-01 0.270E+01 0.158E+01
   0.547E+02 0.343E+02 -.841E+03   -.537E+02 -.350E+02 0.837E+03   -.926E+00 0.660E+00 0.370E+01
   -.742E+00 -.739E+01 0.771E+03   0.743E+00 0.737E+01 -.768E+03   -.989E-03 0.116E-01 -.313E+01
   0.835E+00 -.670E+03 0.384E+03   -.836E+00 0.666E+03 -.382E+03   0.724E-03 0.305E+01 -.172E+01
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   0.154E+01 0.961E+01 -.595E+03   -.157E+01 -.960E+01 0.597E+03   0.222E-01 -.184E-01 -.238E+01
   0.173E+02 0.531E+03 -.304E+03   -.174E+02 -.533E+03 0.305E+03   0.676E-01 0.212E+01 -.114E+01
   -.193E+01 -.517E+03 0.295E+03   0.195E+01 0.519E+03 -.296E+03   -.174E-01 -.207E+01 0.116E+01
   0.264E+03 -.117E+03 -.222E+03   -.304E+03 0.128E+03 0.242E+03   0.400E+02 -.116E+02 -.200E+02
   -.264E+03 0.134E+03 0.211E+03   0.304E+03 -.145E+03 -.231E+03   -.400E+02 0.114E+02 0.199E+02
   -.255E+03 0.125E+03 -.231E+03   0.295E+03 -.137E+03 0.252E+03   -.396E+02 0.117E+02 -.209E+02
   0.252E+03 -.150E+03 0.213E+03   -.291E+03 0.163E+03 -.234E+03   0.392E+02 -.126E+02 0.210E+02
   -.254E+03 -.253E+03 0.228E+02   0.294E+03 0.276E+03 -.232E+02   -.396E+02 -.238E+02 0.417E+00
   0.258E+03 0.256E+03 0.800E+01   -.298E+03 -.279E+03 -.836E+01   0.400E+02 0.232E+02 0.356E+00
   0.263E+03 -.123E+03 -.219E+03   -.303E+03 0.134E+03 0.239E+03   0.401E+02 -.115E+02 -.201E+02
   -.263E+03 0.129E+03 0.216E+03   0.303E+03 -.140E+03 -.236E+03   -.401E+02 0.116E+02 0.200E+02
   -.271E+03 0.115E+03 -.222E+03   0.311E+03 -.127E+03 0.241E+03   -.402E+02 0.118E+02 -.196E+02
   0.266E+03 -.131E+03 0.216E+03   -.306E+03 0.143E+03 -.237E+03   0.399E+02 -.118E+02 0.204E+02
   -.268E+03 -.246E+03 0.484E+01   0.309E+03 0.269E+03 -.484E+01   -.402E+02 -.230E+02 0.110E-02
   0.273E+03 0.243E+03 0.114E+02   -.313E+03 -.265E+03 -.109E+02   0.405E+02 0.223E+02 -.461E+00
   0.275E+01 -.806E+03 0.458E+03   -.284E+01 0.827E+03 -.470E+03   0.819E-01 -.214E+02 0.120E+02
 -----------------------------------------------------------------------------------------------
   0.136E+00 0.314E+02 -.174E+02   -.816E-12 0.125E-11 0.210E-11   -.133E+00 -.314E+02 0.174E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.74211      1.15941      5.91891        -0.002866      0.001021     -0.007361
      0.00271     10.41945     13.73880         0.003397     -0.005509      0.004043
      5.49211     -1.04414      6.03354        -0.012638     -0.006431     -0.014971
     -2.73775     12.39315     13.75621         0.001054      0.004962      0.000921
     -0.01377     -0.05577      7.75818         0.014107      0.014322      0.015566
      2.74542     11.39880     12.02370         0.000466     -0.000658     -0.008351
     10.96448      0.98475      6.01288        -0.000685      0.006073     -0.001783
      8.22725     10.38260     13.75661        -0.002148     -0.008209      0.005739
     13.72382     -0.99935      6.00268         0.003070     -0.007555     -0.001761
      5.48841     12.35817     13.74498        -0.001180      0.003959     -0.001185
      8.20426     -0.00946      7.73635         0.000129     -0.004219      0.008251
     10.96967     11.39072     12.05668         0.000587     -0.001477     -0.001423
      4.93248     -4.29436      7.58148        -0.003944      0.002675     -0.009429
     -2.19935     15.73502     12.12326        -0.003579     -0.000946     -0.001319
     -0.54315      3.03946      9.82525         0.010552      0.003304     -0.008531
      3.28675      8.34598      9.91077        -0.011476     -0.000849      0.001654
      2.26436      1.26417      2.37897         0.007585     -0.003670      0.013052
      0.54298     10.12508     17.42881        -0.005582      0.002969     -0.003556
      6.00340     -1.24803      2.32418        -0.006468      0.003570     -0.000367
     -3.26660     12.65477     17.44944         0.009983      0.003245      0.001365
      3.23359      4.27179      7.57522        -0.012035     -0.015360      0.003009
     -0.55390      7.06972     12.15784         0.007942      0.006740     -0.003539
      0.55724     -3.02641      9.77909         0.002800      0.008846      0.006607
      2.19974     14.48422      9.95636         0.004326     -0.000109     -0.001953
     13.16829     -4.32228      7.61993         0.003286      0.001442      0.001752
      6.02588     15.70168     12.14393        -0.003867     -0.005147      0.001462
      7.62772      3.01406      9.75288         0.004118      0.002015     -0.003350
     11.53040      8.34862      9.93537        -0.006739     -0.002089      0.006530
     10.40780      1.24913      2.33794         0.003468     -0.002813      0.001727
      8.79078     10.14082     17.48954        -0.000167      0.009349      0.004477
     14.28878     -1.19492      2.38325        -0.002588      0.000370     -0.000986
      4.93985     12.63395     17.44236         0.004044     -0.002723     -0.003495
     11.53289      4.30701      7.61111        -0.004791     -0.003068      0.004295
      7.64766      7.02574     12.11317         0.003791      0.003957     -0.012369
      8.77235     -3.06994      9.79490        -0.004344     -0.001473      0.001343
     10.42432     14.45132      9.97288         0.003296     -0.004338      0.000726
      3.34830     -2.78099      7.74531        -0.002900     -0.006316      0.009832
     -0.61191     14.22819     11.96476         0.006249      0.015097     -0.017390
     -3.34767      8.95121     11.34440         0.004550     -0.019179     -0.003693
      6.02262      2.39660      8.39526        -0.009697      0.015156      0.003988
      0.70472      0.33169      3.60609        -0.006830     -0.008430     -0.017524
      2.13083     11.02320     16.20879         0.005108      0.005775      0.017473
     -0.54535     -0.34579      3.59545         0.010261      0.002048     -0.015417
      3.35876     11.73684     16.21229        -0.006691     -0.005889      0.018226
     -2.12649      8.58938     11.97272        -0.004327     -0.013661     -0.014239
      4.77864      2.73284      7.79447         0.006135      0.009913      0.015134
      2.13446     -2.41730      8.37751         0.001812     -0.010178      0.005493
      0.61726     13.87261     11.34763        -0.005047      0.019509     -0.007657
      3.98460     -4.00220      8.02901         0.000676      0.007170     -0.003664
     -1.24896     15.44781     11.67798        -0.002392      0.001819     -0.003371
     -1.48397      3.28553      9.33654         0.007864      0.001781     -0.004029
      4.22877      8.08729     10.38970        -0.009164     -0.000234     -0.001185
      1.32347      0.71861      2.40216         0.005518     -0.000189      0.000036
      1.49298     10.65483     17.40477        -0.005126      0.001738     -0.001281
      6.95193     -0.71524      2.35593        -0.006165      0.001282     -0.000747
     -4.21574     12.12331     17.43420         0.010022      0.004053      0.000083
     -1.49647      7.36388     11.70090         0.006190      0.002794     -0.002557
      4.16613      3.97414      8.04998        -0.007084     -0.000107      0.003504
      1.50474     -3.26849      9.30198        -0.001350      0.008166     -0.000820
      1.24931     14.72643     10.42744         0.002249      0.002919     -0.002511
      3.36380     -4.82906      8.94685        -0.004751      0.000607      0.003182
     -0.62087     16.27907     10.77025         0.004732      0.003306     -0.006629
     -2.11735      4.48371      9.60498        -0.000426      0.006882     -0.002259
      4.84760      6.88278     10.11386        -0.003286     -0.006951     -0.004630
      0.67009      0.37858      1.22844         0.004165      0.000459      0.003771
      2.12133     11.02104     18.57839         0.001324      0.003782      0.002754
      7.59071     -0.35587      1.18477         0.001203      0.003745     -0.004251
     -4.83910     11.76735     18.61477         0.003526      0.002568      0.010278
     -2.12415      6.53430     10.79304        -0.000262      0.000546     -0.005865
      4.81737      4.81881      8.93443        -0.006035     -0.002987     -0.001385
      2.13512     -4.46849      9.57256         0.004154     -0.000865     -0.000357
      0.61398     15.92172     10.15043        -0.004607      0.006512     -0.001522
     11.58170     -2.81456      7.78290        -0.004659     -0.015419      0.016437
      7.61363     14.19465     11.98303         0.004345      0.011504     -0.013304
      4.86513      8.92942     11.31901         0.000465     -0.018106     -0.009337
     14.33775      2.43543      8.41149        -0.003542      0.020912      0.005898
      8.81622      0.35828      3.55782        -0.006306     -0.006328     -0.019490
     10.36654     11.03017     16.24721         0.008541      0.010874      0.024369
      7.58405     -0.34877      3.55512         0.005387      0.005450     -0.019967
     11.59304     11.74724     16.24022         0.000236      0.000693      0.022436
      6.08541      8.55812     11.94490        -0.006996     -0.014067     -0.020411
     13.11191      2.79392      7.78932         0.004482      0.014537      0.015295
     10.35284     -2.45955      8.40056         0.003110     -0.020802      0.007273
      8.84195     13.83924     11.36507        -0.004924      0.015342     -0.006706
     12.21898     -4.03379      8.06630         0.002948      0.000612      0.002103
      6.97598     15.41367     11.69886        -0.003087     -0.004277      0.000862
      6.67434      3.25911      9.28957        -0.001589      0.003729      0.000248
     12.47245      8.10080     10.42012        -0.003742     -0.001873      0.004393
      9.45627      0.72196      2.36214         0.001720     -0.002832     -0.000482
      9.73967     10.67259     17.45347         0.000794      0.008533      0.002729
     15.24872     -0.68329      2.40156         0.001911     -0.000930     -0.002716
      3.99051     12.10320     17.41216         0.002735     -0.001802     -0.001798
      6.70613      7.32990     11.65991         0.001649      0.001934     -0.010395
     12.47773      4.01594      8.06558        -0.002562     -0.001553      0.004375
      9.72169     -3.31146      9.32159        -0.003117     -0.001594      0.000282
      9.47405     14.69185     10.44494         0.001895     -0.003671      0.001457
     11.59136     -4.86372      8.97418        -0.003640     -0.003585      0.007120
      7.60406     16.24340     10.79113         0.003563     -0.001133     -0.003797
      6.05075      4.45977      9.55623        -0.003938      0.002042     -0.005142
     13.10093      6.89922     10.15832         0.004091     -0.005696      0.003379
      8.82750      0.35670      1.18829        -0.003868     -0.003919     -0.006001
     10.37573     11.05172     18.62077         0.005580      0.009478      0.007188
     15.87666     -0.32305      1.22811         0.005221      0.004139      0.000369
      3.35506     11.73665     18.58208        -0.003220     -0.003422      0.002865
      6.07254      6.51117     10.74419        -0.004447      0.000860     -0.012435
     13.10463      4.84691      8.97297         0.004561      0.002013      0.008572
     10.35742     -4.50622      9.59554         0.002719     -0.007530      0.001296
      8.83782     15.88625     10.17051        -0.003897      0.003228      0.001913
      2.73858     -0.81099      7.03049        -0.000451      0.002206      0.000202
      0.00515     12.27706     12.68191        -0.000080      0.000256     -0.002323
      5.39034      0.74819      7.14398        -0.004463     -0.003137      0.000471
     -2.73684     10.54493     12.68128        -0.000727      0.000664      0.001551
      0.08526     -0.08894      5.64937         0.004694     -0.004957      0.003724
      2.74804     11.38393     14.16226        -0.000530     -0.000242     -0.002043
      3.68258     -1.75218      6.90674         0.003244     -0.002765      0.003807
     -0.95446     13.20085     12.79941        -0.005120      0.008771     -0.008640
     12.75837     10.18721     11.81576        -0.005702     -0.010585     -0.002513
      6.37075      1.15281      7.95369         0.002569      0.006990      0.003813
      1.06191      0.46002      4.92616         0.002816     -0.006029     -0.004299
      1.78908     10.81844     14.90176        -0.005857      0.000867      0.010232
      7.23771     -0.55509      4.86027        -0.006459      0.000354     -0.009776
     -4.51734     11.94959     14.93139         0.008333      0.002461      0.015270
      4.41926      1.65419      7.02464        -0.003387      0.001393      0.006599
     -1.78351      9.61657     12.80576         0.005262     -0.008007     -0.006030
      1.79644     -1.17804      7.90663        -0.003692     -0.001893      0.003241
      0.96292     12.63799     11.82195         0.005262      0.010850     -0.007026
     10.96343     -0.86470      7.06664        -0.000514      0.000512      0.000693
      8.23038     12.24294     12.69874        -0.000460     -0.004643      0.001064
     13.72482      0.84218      7.07402        -0.000780     -0.000116      0.001329
      5.48493     10.51241     12.66592        -0.002223     -0.001804     -0.004483
      8.19894      0.00407      5.60491         0.000128     -0.000840     -0.000655
     10.97329     11.37861     14.19497         0.002605      0.003948      0.004175
     11.92449     -1.78708      6.95012         0.004419     -0.008360      0.009216
      7.27154     13.16687     12.81633        -0.004546      0.005942     -0.006020
      4.52871     10.16527     11.79798        -0.007133     -0.013091     -0.007909
     -1.76640      1.20159      7.93678         0.005096      0.009831      0.004643
      9.16054      0.56206      4.86395         0.004836     -0.002635     -0.012411
     10.01814     10.81441     14.94187        -0.001928      0.006949      0.015539
     -0.89653     -0.58231      4.89274        -0.001701     -0.002989     -0.008377
      3.70474     11.94640     14.90711         0.004609     -0.001690      0.009554
     12.76757      1.76703      6.95695        -0.005005      0.009622      0.009523
      6.43492      9.57893     12.78557         0.002904     -0.009303     -0.012505
     10.00513     -1.22686      7.92557        -0.005921     -0.011349      0.004803
      9.18733     12.60505     11.83894         0.003756      0.006521     -0.005000
      1.43507      1.94837      7.65934        -0.008943      0.001153      0.011072
      1.36342      9.37397     11.97864        -0.003937     -0.002571     -0.003256
      4.05261      0.08773      4.35378         0.005352     -0.020712     -0.002760
     -1.36032     11.40250     15.52978         0.003702      0.005532      0.003152
      6.86120     -2.07501      7.75923         0.014089     -0.019643      0.003698
     -4.11821     13.43929     12.02237        -0.002961      0.003506      0.001955
      9.58240      2.01354      7.77345        -0.000204      0.004471     -0.001640
      9.60054      9.34871     12.01007         0.004869     -0.007677      0.010178
     12.34651     -0.00910      4.23504         0.000781      0.002261     -0.001738
      6.85250     11.35807     15.53239        -0.006032     -0.008728      0.002548
     15.06774     -2.06658      7.77178        -0.009902     -0.009722      0.009987
      4.12343     13.42658     12.00164         0.002610      0.001098     -0.004270
      1.52712     -5.31577     10.47795         0.000070      0.005768     -0.000897
      1.22040     16.76834      9.24442        -0.000565      0.003752     -0.005435
     -1.51751      5.32587     10.51588         0.008605      0.003963     -0.003998
      4.23580      6.04349      9.20193        -0.009901     -0.003207     -0.000956
      1.25946      0.74624      0.03397         0.007706      0.001789      0.003240
      1.50560     10.66868     19.76257        -0.004804      0.002247     -0.001998
      9.75076     -5.35255     10.49920        -0.002954     -0.002075      0.001220
      9.44429     16.73296      9.26554         0.003066     -0.000176      0.002521
      6.67466      5.30638     10.44864         0.003233      0.006051     -0.012686
     12.49552      6.05127      9.25354        -0.003297     -0.002401      0.005034
      9.44479      0.70500      0.00624         0.001746     -0.001915     -0.001063
     12.48605     22.12978      0.04880         0.000197      0.010149      0.000346
      2.73793      2.61252      5.10549        -0.001300     -0.008768     -0.000135
 -----------------------------------------------------------------------------------
    total drift:                                0.003586     -0.010209     -0.009682


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1272.59729170 eV

  energy  without entropy=    -1272.59729170  energy(sigma->0) =    -1272.59729170
 


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


    POTLOK:  cpu time    1.3016: real time    1.3023


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


 stress matrix after NEB project (eV)
     -3.20801     -0.67385     -1.17827
     -0.67385     -3.49675     -0.58765
     -1.17827     -0.58765     -4.15789
  FORCES: max atom, RMS     0.028018    0.011763
  FORCE total and by dimension    0.152924    0.024369
  Stress total and by dimension    6.646964    4.157890
 writing wavefunctions
     LOOP+:  cpu time  428.5329: real time  429.2101
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.325   6.373   5.060  11.758
  2        0.225   6.205   4.917  11.347
  3        0.233   6.215   4.916  11.364
  4        0.224   6.203   4.917  11.344
  5        0.232   6.215   4.916  11.363
  6        0.224   6.203   4.917  11.343
  7        0.223   6.202   4.916  11.341
  8        0.222   6.200   4.916  11.338
  9        0.224   6.203   4.916  11.343
 10        0.225   6.205   4.917  11.347
 11        0.224   6.203   4.916  11.342
 12        0.225   6.204   4.917  11.346
 13        0.633   0.048   0.000   0.681
 14        0.633   0.048   0.000   0.680
 15        0.633   0.047   0.000   0.681
 16        0.633   0.048   0.000   0.681
 17        0.630   0.048   0.000   0.678
 18        0.633   0.048   0.000   0.680
 19        0.633   0.047   0.000   0.681
 20        0.633   0.048   0.000   0.681
 21        0.629   0.048   0.000   0.677
 22        0.633   0.048   0.000   0.680
 23        0.633   0.048   0.000   0.681
 24        0.633   0.048   0.000   0.680
 25        0.633   0.048   0.000   0.681
 26        0.633   0.048   0.000   0.680
 27        0.633   0.048   0.000   0.680
 28        0.633   0.048   0.000   0.680
 29        0.633   0.048   0.000   0.680
 30        0.633   0.047   0.000   0.680
 31        0.633   0.048   0.000   0.680
 32        0.633   0.048   0.000   0.680
 33        0.633   0.048   0.000   0.680
 34        0.633   0.047   0.000   0.680
 35        0.633   0.048   0.000   0.681
 36        0.633   0.048   0.000   0.680
 37        0.867   1.798   0.000   2.665
 38        0.867   1.795   0.000   2.662
 39        0.867   1.797   0.000   2.664
 40        0.868   1.798   0.000   2.666
 41        0.863   1.787   0.000   2.650
 42        0.868   1.797   0.000   2.665
 43        0.868   1.798   0.000   2.667
 44        0.867   1.797   0.000   2.664
 45        0.868   1.797   0.000   2.665
 46        0.863   1.788   0.000   2.651
 47        0.867   1.798   0.000   2.666
 48        0.867   1.796   0.000   2.663
 49        0.862   1.797   0.000   2.659
 50        0.862   1.798   0.000   2.660
 51        0.862   1.799   0.000   2.662
 52        0.862   1.797   0.000   2.659
 53        0.862   1.791   0.000   2.652
 54        0.863   1.799   0.000   2.662
 55        0.862   1.800   0.000   2.662
 56        0.863   1.797   0.000   2.660
 57        0.863   1.799   0.000   2.662
 58        0.862   1.791   0.000   2.653
 59        0.862   1.797   0.000   2.660
 60        0.863   1.798   0.000   2.660
 61        0.851   1.737   0.000   2.588
 62        0.851   1.736   0.000   2.588
 63        0.852   1.737   0.000   2.589
 64        0.851   1.735   0.000   2.586
 65        0.850   1.732   0.000   2.582
 66        0.852   1.738   0.000   2.590
 67        0.852   1.737   0.000   2.589
 68        0.851   1.735   0.000   2.586
 69        0.852   1.738   0.000   2.590
 70        0.850   1.732   0.000   2.582
 71        0.851   1.738   0.000   2.589
 72        0.851   1.736   0.000   2.588
 73        0.868   1.797   0.000   2.664
 74        0.867   1.797   0.000   2.664
 75        0.867   1.795   0.000   2.662
 76        0.867   1.797   0.000   2.664
 77        0.868   1.797   0.000   2.665
 78        0.867   1.794   0.000   2.661
 79        0.867   1.797   0.000   2.664
 80        0.867   1.795   0.000   2.662
 81        0.867   1.795   0.000   2.662
 82        0.868   1.797   0.000   2.665
 83        0.868   1.797   0.000   2.665
 84        0.867   1.797   0.000   2.664
 85        0.863   1.799   0.000   2.662
 86        0.863   1.799   0.000   2.662
 87        0.864   1.803   0.000   2.667
 88        0.863   1.798   0.000   2.661
 89        0.863   1.799   0.000   2.662
 90        0.862   1.797   0.000   2.659
 91        0.864   1.803   0.000   2.667
 92        0.863   1.799   0.000   2.662
 93        0.862   1.798   0.000   2.660
 94        0.863   1.799   0.000   2.662
 95        0.863   1.800   0.000   2.663
 96        0.863   1.799   0.000   2.662
 97        0.852   1.738   0.000   2.590
 98        0.852   1.738   0.000   2.590
 99        0.852   1.739   0.000   2.591
100        0.852   1.738   0.000   2.590
101        0.852   1.738   0.000   2.590
102        0.852   1.737   0.000   2.588
103        0.852   1.739   0.000   2.591
104        0.852   1.738   0.000   2.590
105        0.852   1.737   0.000   2.589
106        0.852   1.738   0.000   2.590
107        0.852   1.738   0.000   2.590
108        0.852   1.738   0.000   2.590
109        1.259   2.542   0.000   3.802
110        1.258   2.566   0.000   3.824
111        1.258   2.576   0.000   3.834
112        1.258   2.566   0.000   3.825
113        1.258   2.576   0.000   3.834
114        1.258   2.566   0.000   3.825
115        1.247   2.616   0.000   3.862
116        1.250   2.607   0.000   3.857
117        1.250   2.609   0.000   3.859
118        1.250   2.612   0.000   3.862
119        1.244   2.607   0.000   3.850
120        1.250   2.610   0.000   3.860
121        1.248   2.611   0.000   3.860
122        1.250   2.608   0.000   3.858
123        1.244   2.608   0.000   3.851
124        1.250   2.610   0.000   3.860
125        1.247   2.616   0.000   3.863
126        1.250   2.608   0.000   3.858
127        1.258   2.568   0.000   3.826
128        1.258   2.566   0.000   3.825
129        1.258   2.567   0.000   3.825
130        1.258   2.566   0.000   3.824
131        1.258   2.567   0.000   3.825
132        1.258   2.566   0.000   3.824
133        1.250   2.608   0.000   3.858
134        1.250   2.610   0.000   3.860
135        1.250   2.607   0.000   3.857
136        1.248   2.610   0.000   3.859
137        1.250   2.609   0.000   3.859
138        1.250   2.605   0.000   3.855
139        1.250   2.613   0.000   3.863
140        1.250   2.610   0.000   3.860
141        1.250   2.609   0.000   3.859
142        1.250   2.605   0.000   3.855
143        1.250   2.609   0.000   3.858
144        1.250   2.610   0.000   3.860
145        1.600   3.528   0.000   5.128
146        1.596   3.541   0.000   5.138
147        1.600   3.527   0.000   5.127
148        1.596   3.542   0.000   5.138
149        1.597   3.541   0.000   5.138
150        1.596   3.542   0.000   5.138
151        1.596   3.541   0.000   5.137
152        1.596   3.541   0.000   5.137
153        1.596   3.541   0.000   5.137
154        1.596   3.541   0.000   5.138
155        1.597   3.541   0.000   5.138
156        1.596   3.542   0.000   5.138
157        1.560   3.584   0.000   5.144
158        1.560   3.584   0.000   5.144
159        1.560   3.586   0.000   5.146
160        1.559   3.581   0.000   5.141
161        1.560   3.581   0.000   5.141
162        1.560   3.586   0.000   5.146
163        1.560   3.586   0.000   5.146
164        1.560   3.586   0.000   5.146
165        1.560   3.586   0.000   5.146
166        1.560   3.586   0.000   5.146
167        1.560   3.586   0.000   5.146
168        1.560   3.586   0.000   5.146
169        1.598   3.290   0.000   4.889
------------------------------------------------
tot      164.489 385.913  59.141 609.543
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.008  -0.011  -2.163  -2.182
  2       -0.029  -0.039  -4.265  -4.333
  3        0.031   0.041   4.237   4.310
  4        0.029   0.038   4.269   4.336
  5        0.030   0.041   4.239   4.310
  6        0.029   0.038   4.270   4.337
  7        0.029   0.039   4.271   4.338
  8        0.028   0.038   4.275   4.341
  9       -0.029  -0.038  -4.266  -4.333
 10       -0.029  -0.039  -4.266  -4.334
 11       -0.029  -0.038  -4.266  -4.333
 12       -0.029  -0.039  -4.267  -4.334
 13        0.000  -0.000   0.000   0.000
 14        0.000  -0.000   0.000   0.000
 15        0.000   0.000   0.000   0.000
 16        0.000  -0.000   0.000   0.000
 17       -0.000  -0.000   0.000  -0.000
 18       -0.000   0.000   0.000  -0.000
 19        0.000   0.000   0.000   0.000
 20        0.000  -0.000   0.000   0.000
 21       -0.000  -0.000   0.000  -0.000
 22       -0.000   0.000   0.000  -0.000
 23        0.000  -0.000   0.000   0.000
 24        0.000  -0.000   0.000   0.000
 25       -0.000   0.000   0.000  -0.000
 26       -0.000   0.000   0.000  -0.000
 27        0.000   0.000   0.000   0.000
 28       -0.000   0.000   0.000  -0.000
 29        0.000  -0.000   0.000   0.000
 30        0.000  -0.000   0.000   0.000
 31        0.000   0.000   0.000   0.000
 32       -0.000   0.000   0.000  -0.000
 33        0.000  -0.000   0.000   0.000
 34        0.000  -0.000   0.000   0.000
 35       -0.000   0.000   0.000  -0.000
 36       -0.000   0.000   0.000  -0.000
 37        0.001   0.005   0.000   0.006
 38        0.000   0.001   0.000   0.002
 39       -0.000  -0.002   0.000  -0.002
 40        0.000  -0.001   0.000  -0.001
 41        0.001   0.004   0.000   0.004
 42       -0.000  -0.002   0.000  -0.002
 43       -0.000  -0.001   0.000  -0.001
 44       -0.000  -0.002   0.000  -0.002
 45       -0.000  -0.002   0.000  -0.002
 46        0.001   0.004   0.000   0.004
 47        0.001   0.004   0.000   0.006
 48        0.000   0.001   0.000   0.002
 49       -0.000   0.000   0.000   0.000
 50       -0.000   0.001   0.000   0.001
 51        0.000   0.001   0.000   0.001
 52       -0.000   0.001   0.000   0.001
 53        0.000  -0.002   0.000  -0.002
 54        0.000  -0.001   0.000  -0.001
 55        0.000   0.001   0.000   0.002
 56       -0.000   0.001   0.000   0.001
 57        0.000  -0.001   0.000  -0.001
 58        0.000  -0.002   0.000  -0.002
 59       -0.000   0.001   0.000   0.001
 60       -0.000   0.001   0.000   0.001
 61       -0.000  -0.000   0.000  -0.000
 62       -0.000  -0.002   0.000  -0.002
 63       -0.000  -0.002   0.000  -0.002
 64       -0.000  -0.002   0.000  -0.002
 65        0.000   0.002   0.000   0.002
 66        0.000   0.002   0.000   0.002
 67       -0.000  -0.002   0.000  -0.002
 68       -0.000  -0.002   0.000  -0.002
 69        0.000   0.002   0.000   0.002
 70        0.000   0.001   0.000   0.002
 71       -0.000  -0.000   0.000  -0.000
 72       -0.000  -0.002   0.000  -0.002
 73       -0.000  -0.001   0.000  -0.002
 74       -0.000  -0.002   0.000  -0.002
 75        0.000   0.001   0.000   0.002
 76        0.000   0.001   0.000   0.002
 77        0.000   0.001   0.000   0.002
 78        0.000   0.001   0.000   0.002
 79        0.000   0.001   0.000   0.002
 80        0.000   0.001   0.000   0.002
 81        0.000   0.001   0.000   0.002
 82        0.000   0.001   0.000   0.002
 83       -0.000  -0.001   0.000  -0.001
 84       -0.000  -0.002   0.000  -0.002
 85        0.000  -0.001   0.000  -0.001
 86        0.000  -0.001   0.000  -0.001
 87        0.000  -0.001   0.000  -0.001
 88        0.000  -0.001   0.000  -0.001
 89       -0.000   0.001   0.000   0.001
 90       -0.000   0.001   0.000   0.001
 91        0.000  -0.001   0.000  -0.001
 92        0.000  -0.001   0.000  -0.001
 93       -0.000   0.001   0.000   0.001
 94       -0.000   0.001   0.000   0.001
 95        0.000  -0.001   0.000  -0.001
 96        0.000  -0.001   0.000  -0.001
 97        0.000   0.002   0.000   0.002
 98        0.000   0.001   0.000   0.002
 99        0.000   0.002   0.000   0.002
100        0.000   0.002   0.000   0.002
101       -0.000  -0.002   0.000  -0.002
102       -0.000  -0.002   0.000  -0.002
103        0.000   0.002   0.000   0.002
104        0.000   0.002   0.000   0.002
105       -0.000  -0.002   0.000  -0.002
106       -0.000  -0.002   0.000  -0.002
107        0.000   0.002   0.000   0.002
108        0.000   0.001   0.000   0.002
109        0.004   0.026   0.000   0.030
110       -0.007   0.002   0.000  -0.005
111        0.010   0.005   0.000   0.014
112        0.007  -0.003   0.000   0.004
113        0.010   0.005   0.000   0.014
114        0.007  -0.003   0.000   0.004
115        0.003   0.010   0.000   0.013
116        0.003   0.005   0.000   0.009
117       -0.003  -0.005   0.000  -0.008
118       -0.003   0.001   0.000  -0.002
119        0.004   0.011   0.000   0.015
120       -0.003  -0.005   0.000  -0.008
121        0.002   0.002   0.000   0.003
122        0.003   0.005   0.000   0.008
123        0.004   0.012   0.000   0.015
124       -0.003  -0.005   0.000  -0.008
125        0.004   0.010   0.000   0.014
126        0.003   0.006   0.000   0.009
127        0.007  -0.001   0.000   0.007
128        0.007  -0.003   0.000   0.004
129       -0.007   0.002   0.000  -0.005
130       -0.007   0.002   0.000  -0.005
131       -0.007   0.002   0.000  -0.005
132       -0.007   0.002   0.000  -0.005
133       -0.003  -0.005   0.000  -0.008
134       -0.003  -0.005   0.000  -0.008
135        0.003   0.005   0.000   0.008
136        0.002   0.002   0.000   0.003
137        0.003   0.005   0.000   0.008
138        0.003   0.006   0.000   0.010
139       -0.003   0.001   0.000  -0.001
140       -0.003  -0.005   0.000  -0.008
141        0.003   0.005   0.000   0.008
142        0.003   0.006   0.000   0.010
143       -0.003  -0.006   0.000  -0.009
144       -0.003  -0.006   0.000  -0.009
145        0.003   0.034   0.000   0.037
146       -0.000  -0.000   0.000  -0.000
147        0.003   0.035   0.000   0.038
148       -0.000  -0.001   0.000  -0.001
149        0.000   0.004   0.000   0.004
150       -0.000   0.000   0.000   0.000
151        0.000  -0.001   0.000  -0.001
152       -0.000  -0.001   0.000  -0.001
153        0.000  -0.000   0.000  -0.000
154       -0.000  -0.000   0.000  -0.000
155        0.000   0.003   0.000   0.003
156       -0.000  -0.000   0.000  -0.000
157       -0.000  -0.002   0.000  -0.002
158       -0.000  -0.002   0.000  -0.002
159       -0.000  -0.000   0.000  -0.000
160       -0.000  -0.000   0.000  -0.000
161       -0.000  -0.000   0.000  -0.000
162       -0.000  -0.000   0.000  -0.000
163        0.000   0.003   0.000   0.003
164        0.000   0.003   0.000   0.003
165        0.000   0.000   0.000   0.000
166       -0.000  -0.000   0.000  -0.000
167       -0.000  -0.000   0.000  -0.000
168        0.000  -0.000   0.000  -0.000
169       -0.006  -0.480   0.000  -0.486
------------------------------------------------
tot        0.057  -0.273   2.069   1.853
 

 total amount of memory used by VASP on root node   414611. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      88462. kBytes
   fftplans  :      25042. kBytes
   grid      :      77523. kBytes
   one-center:        528. kBytes
   wavefun   :     193056. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      642.709
                            User time (sec):      635.924
                          System time (sec):        6.785
                         Elapsed time (sec):      646.983
  
                   Maximum memory used (kb):      677672.
                   Average memory used (kb):           0.
  
                          Minor page faults:       170190
                          Major page faults:            8
                 Voluntary context switches:         7269
