 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.08.13  11:12:44
 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 direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

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


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


 ion  position               nearest neighbor table
   1  0.251  0.195  0.300- 170 1.81 120 2.10 124 2.11 110 2.11 148 2.51 146 2.56
   2  0.250  0.807  0.694- 111 2.14 121 2.16 125 2.16 149 2.46 147 2.46
   3  0.404  0.105  0.301- 112 2.13 122 2.14 116 2.15 148 2.40 150 2.44
   4  0.099  0.894  0.696- 113 2.14 123 2.19 117 2.19 149 2.44 151 2.44
   5  0.097  0.198  0.394- 114 2.13 126 2.16 137 2.17 146 2.42 156 2.45
   6  0.402  0.804  0.607- 115 2.14 136 2.19 127 2.19 147 2.44 157 2.45
   7  0.750  0.196  0.304- 128 2.14 138 2.16 142 2.17 152 2.46 154 2.46
   8  0.750  0.804  0.696- 129 2.14 143 2.20 139 2.20 153 2.44 155 2.44
   9  0.903  0.110  0.306- 130 2.14 134 2.16 140 2.17 154 2.45 156 2.47
  10  0.597  0.889  0.695- 131 2.14 141 2.16 135 2.16 157 2.46 155 2.47
  11  0.597  0.193  0.390- 132 2.14 144 2.16 119 2.16 152 2.46 150 2.48
  12  0.903  0.806  0.611- 133 2.14 145 2.16 118 2.16 151 2.47 153 2.47
  13  0.368  0.008  0.384-  50 1.09
  14  0.135  0.998  0.610-  51 1.09
  15  0.113  0.383  0.496-  52 1.09
  16  0.384  0.615  0.504-  53 1.09
  17  0.178  0.111  0.122-  54 1.09
  18  0.326  0.886  0.881-  55 1.09
  19  0.386  0.006  0.118-  56 1.09
  20  0.117  0.996  0.885-  57 1.09
  21  0.323  0.378  0.389-  59 1.09
  22  0.172  0.619  0.614-  58 1.09
  23  0.136  0.116  0.494-  60 1.09
  24  0.368  0.889  0.503-  61 1.09
  25  0.866  0.005  0.388-  86 1.09
  26  0.634  0.995  0.614-  87 1.09
  27  0.613  0.379  0.493-  88 1.09
  28  0.886  0.620  0.505-  89 1.09
  29  0.673  0.112  0.116-  90 1.09
  30  0.828  0.891  0.885-  91 1.09
  31  0.887  0.007  0.120-  92 1.09
  32  0.613  0.995  0.881-  93 1.09
  33  0.827  0.384  0.387-  95 1.09
  34  0.673  0.615  0.609-  94 1.09
  35  0.633  0.112  0.495-  96 1.09
  36  0.866  0.887  0.505-  97 1.09
  37  0.210  0.268  0.263- 170 0.98
  38  0.283  0.077  0.392- 116 1.36  50 1.41  48 1.42
  39  0.219  0.928  0.603- 117 1.37  51 1.40  49 1.42
  40  0.005  0.682  0.574- 118 1.37  89 1.40  46 1.42
  41  0.492  0.317  0.426- 119 1.37  88 1.40  47 1.42
  42  0.089  0.103  0.183- 120 1.37  54 1.41  44 1.42
  43  0.414  0.894  0.819- 121 1.37  55 1.40  45 1.42
  44  0.008  0.074  0.182- 140 1.37  92 1.40  42 1.42
  45  0.495  0.925  0.819- 141 1.37  93 1.40  43 1.42
  46  0.085  0.682  0.606- 125 1.37  58 1.40  40 1.42
  47  0.411  0.316  0.397- 124 1.37  59 1.41  41 1.42
  48  0.219  0.108  0.423- 126 1.36  60 1.41  38 1.42
  49  0.284  0.897  0.572- 127 1.37  61 1.41  39 1.42
  50  0.318  0.031  0.407-  13 1.09  62 1.38  38 1.41
  51  0.186  0.974  0.588-  14 1.09  63 1.38  39 1.40
  52  0.051  0.382  0.472-  15 1.09  64 1.38  77 1.40
  53  0.447  0.616  0.527-  16 1.09  65 1.38  76 1.41
  54  0.116  0.089  0.122-  17 1.09  66 1.38  42 1.41
  55  0.388  0.908  0.880-  18 1.09  67 1.38  43 1.40
  56  0.448  0.029  0.118-  19 1.09  68 1.38  80 1.40
  57  0.054  0.974  0.883-  20 1.09  69 1.38  81 1.41
  58  0.111  0.621  0.591-  22 1.09  70 1.38  46 1.40
  59  0.385  0.377  0.411-  21 1.09  71 1.38  47 1.41
  60  0.186  0.094  0.470-  23 1.09  72 1.38  48 1.41
  61  0.318  0.911  0.526-  24 1.09  73 1.38  49 1.41
  62  0.285  0.017  0.452- 159 1.38  50 1.38  72 1.43
  63  0.219  0.988  0.543- 158 1.38  51 1.38  73 1.43
  64  0.025  0.442  0.486- 160 1.38  52 1.38 107 1.43
  65  0.473  0.557  0.513- 161 1.38  53 1.38 106 1.43
  66  0.059  0.046  0.063- 162 1.38  54 1.38 104 1.43
  67  0.444  0.954  0.939- 163 1.38  55 1.38 105 1.43
  68  0.474  0.014  0.059-  56 1.38 163 1.38 102 1.43
  69  0.028  0.987  0.943- 162 1.38  57 1.38 103 1.43
  70  0.055  0.562  0.546- 160 1.38  58 1.38 101 1.43
  71  0.442  0.436  0.454- 161 1.38  59 1.38 100 1.43
  72  0.220  0.048  0.483- 158 1.38  60 1.38  62 1.43
  73  0.285  0.957  0.512- 159 1.38  61 1.38  63 1.43
  74  0.782  0.074  0.395- 134 1.37  86 1.40  84 1.42
  75  0.718  0.925  0.606- 135 1.37  87 1.40  85 1.42
  76  0.504  0.677  0.572- 136 1.37  53 1.41  82 1.42
  77  0.994  0.322  0.426- 137 1.37  52 1.40  83 1.42
  78  0.585  0.106  0.178- 138 1.37  90 1.40  80 1.42
  79  0.916  0.898  0.823- 139 1.37  91 1.41  81 1.42
  80  0.505  0.075  0.178- 122 1.36  56 1.40  78 1.42
  81  0.997  0.928  0.823- 123 1.37  57 1.41  79 1.42
  82  0.584  0.677  0.602- 143 1.37  94 1.41  76 1.42
  83  0.914  0.321  0.395- 142 1.37  95 1.40  77 1.42
  84  0.717  0.105  0.426- 144 1.37  96 1.40  74 1.42
  85  0.782  0.894  0.575- 145 1.37  97 1.40  75 1.42
  86  0.816  0.028  0.410-  25 1.09  98 1.38  74 1.40
  87  0.684  0.972  0.592-  26 1.09  99 1.38  75 1.40
  88  0.550  0.377  0.471-  27 1.09 100 1.38  41 1.40
  89  0.949  0.621  0.528-  28 1.09 101 1.38  40 1.40
  90  0.611  0.090  0.118-  29 1.09 102 1.38  78 1.40
  91  0.890  0.913  0.883-  30 1.09 103 1.38  79 1.41
  92  0.950  0.030  0.122-  31 1.09 104 1.38  44 1.40
  93  0.551  0.971  0.880-  32 1.09 105 1.38  45 1.40
  94  0.611  0.616  0.587-  34 1.09 106 1.38  82 1.41
  95  0.888  0.382  0.409-  33 1.09 107 1.38  83 1.40
  96  0.684  0.090  0.472-  35 1.09 108 1.38  84 1.40
  97  0.816  0.909  0.529-  36 1.09 109 1.38  85 1.40
  98  0.782  0.014  0.455- 165 1.38  86 1.38 108 1.43
  99  0.717  0.985  0.546- 164 1.38  87 1.38 109 1.43
 100  0.524  0.437  0.484- 166 1.38  88 1.38  71 1.43
 101  0.975  0.562  0.515- 167 1.38  89 1.38  70 1.43
 102  0.555  0.045  0.059- 168 1.38  90 1.38  68 1.43
 103  0.946  0.957  0.943- 169 1.38  91 1.38  69 1.43
 104  0.977  0.016  0.063- 169 1.38  92 1.38  66 1.43
 105  0.525  0.984  0.939- 168 1.38  93 1.38  67 1.43
 106  0.554  0.557  0.543- 166 1.38  94 1.38  65 1.43
 107  0.944  0.442  0.455- 167 1.38  95 1.38  64 1.43
 108  0.717  0.045  0.486- 164 1.38  96 1.38  98 1.43
 109  0.782  0.954  0.515- 165 1.38  97 1.38  99 1.43
 110  0.250  0.144  0.355- 116 1.34 126 1.34   1 2.11
 111  0.251  0.861  0.640- 117 1.34 127 1.34   2 2.14
 112  0.426  0.212  0.362- 124 1.33 119 1.33   3 2.13
 113  0.071  0.785  0.642- 125 1.34 118 1.34   4 2.14
 114  0.074  0.138  0.286- 120 1.33 140 1.33   5 2.13
 115  0.429  0.858  0.715- 141 1.34 121 1.34   6 2.14
 116  0.300  0.100  0.349- 110 1.34  38 1.36   3 2.15
 117  0.201  0.904  0.645- 111 1.34  39 1.37   4 2.19
 118  1.000  0.748  0.598- 113 1.34  40 1.37  12 2.16
 119  0.499  0.251  0.403- 112 1.33  41 1.37  11 2.16
 120  0.128  0.143  0.250- 114 1.33  42 1.37   1 2.10
 121  0.375  0.853  0.753- 115 1.34  43 1.37   2 2.16
 122  0.500  0.099  0.244- 132 1.33  80 1.36   3 2.14
 123  0.003  0.904  0.756- 133 1.34  81 1.37   4 2.19
 124  0.372  0.249  0.357- 112 1.33  47 1.37   1 2.11
 125  0.124  0.748  0.647- 113 1.34  46 1.37   2 2.16
 126  0.201  0.150  0.399- 110 1.34  48 1.36   5 2.16
 127  0.301  0.855  0.596- 111 1.34  49 1.37   6 2.19
 128  0.750  0.141  0.359- 144 1.34 134 1.34   7 2.14
 129  0.750  0.858  0.642- 135 1.34 145 1.34   8 2.14
 130  0.929  0.218  0.359- 137 1.34 142 1.34   9 2.14
 131  0.570  0.781  0.639- 143 1.34 136 1.34  10 2.14
 132  0.572  0.142  0.282- 122 1.33 138 1.34  11 2.14
 133  0.931  0.861  0.719- 139 1.34 123 1.34  12 2.14
 134  0.800  0.098  0.353- 128 1.34  74 1.37   9 2.16
 135  0.700  0.901  0.648- 129 1.34  75 1.37  10 2.16
 136  0.498  0.743  0.597- 131 1.34  76 1.37   6 2.19
 137  0.000  0.255  0.402- 130 1.34  77 1.37   5 2.17
 138  0.625  0.148  0.244- 132 1.34  78 1.37   7 2.16
 139  0.877  0.856  0.757- 133 1.34  79 1.37   8 2.20
 140  0.001  0.097  0.248- 114 1.33  44 1.37   9 2.17
 141  0.501  0.901  0.753- 115 1.34  45 1.37  10 2.16
 142  0.875  0.255  0.353- 130 1.34  83 1.37   7 2.17
 143  0.623  0.743  0.645- 131 1.34  82 1.37   8 2.20
 144  0.700  0.147  0.402- 128 1.34  84 1.37  11 2.16
 145  0.800  0.852  0.599- 129 1.34  85 1.37  12 2.16
 146  0.195  0.286  0.395-   5 2.42   1 2.56
 147  0.301  0.715  0.604-   6 2.44   2 2.46
 148  0.302  0.098  0.213-   3 2.40   1 2.51
 149  0.199  0.897  0.785-   4 2.44   2 2.46
 150  0.501  0.100  0.387-   3 2.44  11 2.48
 151  1.000  0.896  0.609-   4 2.44  12 2.47
 152  0.695  0.285  0.393-  11 2.46   7 2.46
 153  0.807  0.715  0.611-   8 2.44  12 2.47
 154  0.805  0.107  0.215-   9 2.45   7 2.46
 155  0.694  0.889  0.785-   8 2.44  10 2.47
 156  1.000  0.111  0.397-   5 2.45   9 2.47
 157  0.501  0.891  0.605-   6 2.45  10 2.46
 158  0.187  0.033  0.528-  72 1.38  63 1.38
 159  0.317  0.972  0.467-  62 1.38  73 1.38
 160  0.080  0.501  0.531-  70 1.38  64 1.38
 161  0.418  0.496  0.468-  71 1.38  65 1.38
 162  0.083  0.032  0.003-  66 1.38  69 1.38
 163  0.419  0.969  0.999-  67 1.38  68 1.38
 164  0.685  0.030  0.531- 108 1.38  99 1.38
 165  0.815  0.969  0.470-  98 1.38 109 1.38
 166  0.580  0.497  0.527- 100 1.38 106 1.38
 167  0.919  0.502  0.470- 107 1.38 101 1.38
 168  0.580  0.029  0.999- 102 1.38 105 1.38
 169  0.921  0.973  0.003- 104 1.38 103 1.38
 170  0.252  0.240  0.253-  37 0.98   1 1.81
 

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 =    170
   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  25  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 =     811.0000    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.               =      43.59       294.17
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.783061  1.479772  8.342891  0.613185
  Thomas-Fermi vector in A             =   1.886913
 
 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           94
 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) 
   0.25098232  0.19547834  0.29992360
   0.24989649  0.80663006  0.69393519
   0.40357703  0.10473556  0.30146463
   0.09885050  0.89388912  0.69555431
   0.09725204  0.19772888  0.39390669
   0.40203835  0.80420829  0.60714382
   0.74978480  0.19560210  0.30442893
   0.75027532  0.80378139  0.69619283
   0.90271459  0.10960533  0.30586092
   0.59716328  0.88893488  0.69450994
   0.59705816  0.19336365  0.39008342
   0.90335975  0.80648095  0.61097457
   0.36828880  0.00780594  0.38436889
   0.13528384  0.99765623  0.61023015
   0.11295243  0.38330645  0.49559936
   0.38388074  0.61465897  0.50435344
   0.17787827  0.11114733  0.12170810
   0.32619222  0.88626650  0.88075187
   0.38565645  0.00594301  0.11764551
   0.11662374  0.99637122  0.88467980
   0.32338586  0.37780071  0.38891219
   0.17248206  0.61940261  0.61364611
   0.13615215  0.11592501  0.49376320
   0.36792917  0.88880484  0.50272909
   0.86648218  0.00467017  0.38768236
   0.63371395  0.99500318  0.61385216
   0.61260307  0.37863706  0.49300286
   0.88647762  0.61968063  0.50480591
   0.67290483  0.11203344  0.11561796
   0.82803173  0.89096280  0.88460219
   0.88749643  0.00742041  0.12039246
   0.61344448  0.99456722  0.88143660
   0.82660850  0.38358257  0.38718268
   0.67281057  0.61504831  0.60877529
   0.63266406  0.11202109  0.49475292
   0.86621689  0.88683564  0.50527291
   0.21010341  0.26827276  0.26280042
   0.28335556  0.07678988  0.39210000
   0.21888231  0.92781549  0.60299962
   0.00527413  0.68156969  0.57447877
   0.49239540  0.31660444  0.42623441
   0.08942050  0.10293168  0.18285616
   0.41429304  0.89428257  0.81908447
   0.00783865  0.07397467  0.18237436
   0.49450199  0.92514047  0.81916963
   0.08516648  0.68153467  0.60554844
   0.41109161  0.31597715  0.39677977
   0.21938165  0.10814656  0.42341998
   0.28360043  0.89678070  0.57222936
   0.31761644  0.03085215  0.40659711
   0.18570843  0.97393496  0.58827773
   0.05086353  0.38214305  0.47214165
   0.44655962  0.61602640  0.52698681
   0.11585849  0.08915064  0.12238039
   0.38783092  0.90848731  0.87959810
   0.44796007  0.02868970  0.11826871
   0.05401810  0.97353773  0.88337968
   0.11113042  0.62083538  0.59134899
   0.38515285  0.37669268  0.41068025
   0.18639978  0.09380978  0.46989192
   0.31754011  0.91123773  0.52611842
   0.28486945  0.01709603  0.45232407
   0.21947664  0.98775359  0.54293288
   0.02459159  0.44151487  0.48600580
   0.47308410  0.55657878  0.51279271
   0.05866668  0.04564507  0.06288041
   0.44395017  0.95373099  0.93897324
   0.47417813  0.01412713  0.05878902
   0.02765062  0.98739516  0.94276827
   0.05492308  0.56151048  0.54593423
   0.44222348  0.43629050  0.45432782
   0.21974964  0.04808182  0.48331314
   0.28470477  0.95690987  0.51221816
   0.78226243  0.07407228  0.39503714
   0.71777886  0.92540941  0.60603244
   0.50354972  0.67688299  0.57242554
   0.99420994  0.32157093  0.42591433
   0.58535644  0.10557032  0.17838302
   0.91639978  0.89775615  0.82265335
   0.50518687  0.07479636  0.17846221
   0.99696393  0.92810381  0.82265185
   0.58422307  0.67691388  0.60243847
   0.91422713  0.32147886  0.39484277
   0.71738704  0.10474740  0.42570335
   0.78231960  0.89448383  0.57499694
   0.81587184  0.02806625  0.40963842
   0.68412837  0.97152866  0.59160456
   0.54982477  0.37735165  0.47064706
   0.94851800  0.62096504  0.52843770
   0.61138972  0.09041287  0.11757958
   0.88999249  0.91251666  0.88332320
   0.95044237  0.02963101  0.12171818
   0.55113929  0.97093420  0.87976218
   0.61075781  0.61619738  0.58739693
   0.88804200  0.38218592  0.40938434
   0.68351349  0.09018040  0.47166704
   0.81579261  0.90894619  0.52884781
   0.78240708  0.01427109  0.45509537
   0.71725113  0.98525709  0.54597349
   0.52359664  0.43664321  0.48407295
   0.97454638  0.56155940  0.51487868
   0.55497306  0.04460562  0.05862105
   0.94645329  0.95736754  0.94264569
   0.97709814  0.01598834  0.06256190
   0.52467847  0.98439909  0.93892106
   0.55433868  0.55673600  0.54259929
   0.94414278  0.44153308  0.45500103
   0.71702122  0.04493899  0.48576632
   0.78242946  0.95444237  0.51510727
   0.25043148  0.14350806  0.35489305
   0.25074919  0.86068287  0.63966004
   0.42648259  0.21238345  0.36174920
   0.07148432  0.78537969  0.64153386
   0.07387724  0.13816776  0.28644998
   0.42855516  0.85832128  0.71544126
   0.30032802  0.09995655  0.34934755
   0.20060004  0.90400295  0.64522920
   0.99960415  0.74774659  0.59826899
   0.49915204  0.25066239  0.40291956
   0.12845289  0.14254774  0.24951311
   0.37534250  0.85251611  0.75293345
   0.49970247  0.09852958  0.24448718
   0.00283354  0.90408530  0.75647473
   0.37215395  0.24920229  0.35692928
   0.12429440  0.74772111  0.64745813
   0.20113840  0.14993109  0.39917308
   0.30120778  0.85469858  0.59642204
   0.74998549  0.14134227  0.35856557
   0.75018997  0.85802162  0.64230549
   0.92851377  0.21775525  0.35857631
   0.56991824  0.78064192  0.63944360
   0.57151286  0.14172017  0.28207100
   0.93056271  0.86121868  0.71904979
   0.80036180  0.09819069  0.35305872
   0.69996064  0.90132650  0.64812078
   0.49759875  0.74314877  0.59671495
   0.00015159  0.25548863  0.40202765
   0.62453696  0.14760057  0.24445240
   0.87718286  0.85578481  0.75657150
   0.00098296  0.09745295  0.24826327
   0.50054793  0.90140132  0.75315221
   0.87538448  0.25525629  0.35265791
   0.62340464  0.74308641  0.64450306
   0.69951746  0.14680253  0.40165874
   0.80033928  0.85236782  0.59894839
   0.19524011  0.28595981  0.39547843
   0.30127318  0.71508544  0.60426813
   0.30245626  0.09783534  0.21275073
   0.19882944  0.89703168  0.78494338
   0.50125386  0.09963464  0.38689598
   0.99986602  0.89633134  0.60911510
   0.69484836  0.28480766  0.39292310
   0.80697502  0.71500416  0.61067012
   0.80464471  0.10692398  0.21502043
   0.69366048  0.88910055  0.78537164
   0.99968391  0.11072786  0.39742605
   0.50119468  0.89132209  0.60525269
   0.18732869  0.03306539  0.52825922
   0.31743059  0.97205742  0.46728669
   0.07950587  0.50146092  0.53136823
   0.41775542  0.49635790  0.46834675
   0.08311462  0.03166370  0.00287997
   0.41917081  0.96853843  0.99898132
   0.68464027  0.03019071  0.53095772
   0.81490706  0.96929275  0.47003819
   0.57955302  0.49669939  0.52732935
   0.91940222  0.50160021  0.46985455
   0.58008749  0.02899571  0.99864055
   0.92127479  0.97251200  0.00262623
   0.25194020  0.23990208  0.25261879
 
 position of ions in cartesian coordinates  (Angst):
   2.77297793  1.03314050  5.92750749
  -0.00446229 10.46802728 13.71451268
   5.52952115 -1.05298544  5.95796340
  -2.73449899 12.43867403 13.74651207
  -0.01751581  0.01185055  7.78493211
   2.74082224 11.40333759 11.99922082
  10.96528796  0.98454405  6.01654804
   8.22809999 10.37732467 13.75913127
  13.71452888 -0.99214908  6.04484905
   5.47887293 12.33765815 13.72587170
   8.22634900 -0.04402417  7.70937128
  10.97046446 11.41142542 12.07492953
   4.99140742 -4.20871104  7.59643286
  -2.18985789 15.77788196 12.06021716
  -0.54840449  3.08162917  9.79472407
   3.24524784  8.25554831  9.96773432
   2.28799648  1.14466624  2.40536480
   0.52260195 10.15132399 17.40664388
   6.00744897 -1.20716773  2.32507420
  -3.23947057 12.61640237 17.48427314
   3.21834510  4.17370147  7.68622372
  -0.54235822  7.11636783 12.12772821
   0.57683262 -2.99254358  9.75843540
   2.22995967 14.52341370  9.93563174
  13.18594314 -4.31800823  7.66191822
   6.00639941 15.67606742 12.13180055
   7.69040770  3.00482023  9.74340842
  11.49746205  8.36485636  9.97667681
  10.44489834  1.23437007  2.28500295
   8.75401831 10.21443686 17.48273926
  14.25076509 -1.20483922  2.37936323
   4.94663482 12.61229250 17.42017653
  11.48468533  4.32524059  7.65204288
   7.71291763  7.07269759 12.03146431
   8.75214967 -3.09283124  9.77799553
  10.42491727 14.44949298  9.98590624
   2.00039820  3.11620752  5.19382747
   3.38273842 -2.72441102  7.74922583
  -0.60213877 14.26833772 11.91731739
  -3.35803378  8.98050718 11.35364881
   6.06599065  2.35274989  8.42383743
   0.68937274  0.25952617  3.61385787
   2.11731740 11.03784141 16.18788694
  -0.57128100 -0.39506832  3.60433575
   3.35121549 11.74029488 16.18956989
  -2.12824907  8.62512266 11.96769086
   4.81042732  2.67460494  7.84171379
   2.15863959 -2.36705840  8.36821479
   0.63181772 13.91204904 11.30919277
   4.03378601 -3.93704029  8.03573780
  -1.23519702 15.48767507 11.62636291
  -1.50272262  3.32282220  9.33112025
   4.21094849  8.02841379 10.41504654
   1.32675749  0.63556521  2.41865147
   1.47826256 10.67102892 17.38384138
   6.96776263 -0.69575481  2.33739071
  -4.20267184 12.11073656 17.45857822
  -1.49487644  7.40349705 11.68706142
   4.17823692  3.90001280  8.11643449
   1.52936336 -3.22424055  9.28665782
   1.27553550 14.76785237 10.39788424
   3.40879486 -4.77248366  8.93945762
  -0.59461936 16.32018248 10.73019505
  -2.13658276  4.51801415  9.60512272
   4.85006927  6.83525980 10.13452305
   0.66795821  0.32287838  1.24273019
   2.11495693 11.02476172 18.55729565
   7.60098015 -0.34889944  1.16187037
  -4.83615163 11.74884638 18.63229816
  -2.13207910  6.56944974 10.78951184
   4.83369098  4.76044973  8.97905843
   2.16777123 -4.41980917  9.55190667
   0.64704773 15.96761585 10.12316785
  11.58887842 -2.81988070  7.80727359
   7.60271094 14.17887703 11.97725622
   4.85673057  8.89710359 11.31306997
  14.30758893  2.46961716  8.41751148
   8.85199540  0.37072601  3.52545340
  10.35727243 11.07629360 16.25842001
   7.61806637 -0.33168976  3.52701854
  11.59865835 11.76810462 16.25839045
   6.10205317  8.55528178 11.90622728
  13.07667245  2.82212601  7.80343226
  10.35361143 -2.47060378  8.41334193
   8.83416909 13.82810503 11.36388954
  12.22911533 -4.03525585  8.09584439
   6.96101401 15.39485418 11.69211234
   6.72209026  3.23065654  9.30158198
  12.45017460  8.12443475 10.44372116
   9.48741612  0.71912829  2.32377117
   9.71715924 10.72036727 17.45746207
  15.22121521 -0.71366460  2.40556393
   3.99160204 12.09267230 17.38708427
   6.74715215  7.34287423 11.60895534
  12.43870982  4.04002438  8.09082294
   9.71168567 -3.32723321  9.32174024
   9.47029960 14.68446571 10.45182626
  11.59315945 -4.86850783  8.99422796
   7.59200197 16.22857189 10.79028779
   6.09036408  4.42902042  9.56692321
  13.07929224  6.92498974 10.17574892
   8.84625349  0.34779400  1.15855079
  10.36070021 11.06574677 18.62987571
  15.85821216 -0.34953040  1.23643528
   3.35829570 11.72445582 18.55626438
   6.10516483  6.49867277 10.72360215
  13.07354922  4.87227464  8.99236337
  10.34950272 -4.51944924  9.60038978
   8.83318164 15.87839519 10.18026652
   2.75802240 -0.77889961  7.01389023
   0.00781800 12.31961625 12.64185165
   5.44501578  0.71291159  7.14939100
  -2.73801936 10.58164777 12.67888466
   0.05469292 -0.11952122  5.66122309
   2.73306135 11.40092074 14.13954564
   3.71416743 -1.70839516  6.90429233
  -0.95190724 13.24356606 12.75191710
  12.75040443 10.21754275 11.82382419
   6.42268577  1.11564277  7.96305696
   1.04074920  0.40186954  4.93122515
   1.77185219 10.84070435 14.88051848
   7.28277106 -0.54419326  4.83189577
  -4.50770804 11.97584139 14.95050620
   4.46274823  1.60722806  7.05413306
  -1.78141379  9.65558537 12.79596845
   1.80905145 -1.13783331  7.88901379
   0.97191521 12.67665904 11.78732211
  10.97128357 -0.87018338  7.08647175
   8.22337795 12.22875991 12.69413475
  13.69681471  0.87157604  7.08668394
   5.47959116 10.49750263 12.63757403
   8.24249368  0.01143390  5.57467948
  10.97286857 11.42578605 14.21086232
  11.93411065 -1.79100320  6.97763762
   7.26170651 13.14955418 12.80906463
   4.50974397 10.13046803 11.79311107
  -1.79637962  1.23583910  7.94542971
   9.20073693  0.57480767  4.83120852
  10.00780334 10.87369691 14.95241871
  -0.92805879 -0.61183078  4.90652408
   3.69574357 11.95257708 14.88484184
  12.73537769  1.79398009  6.96971637
   6.44938825  9.58365961 12.73756615
  10.00887240 -1.23751871  7.93813892
   9.18179872 12.59469569 11.83725147
   1.34630251  2.00519241  7.81599492
   1.33733203  9.40454543 11.94238759
   4.12643682 -0.19782319  4.20467598
  -1.34165223 11.49014796 15.51314320
   6.91803310 -2.14425897  7.64637672
  12.31476409 13.48084306 12.03818004
   9.57458914  2.00809136  7.76549292
   9.63854058  9.32962904 12.06891257
  12.35575688 -0.01654514  4.24953285
   6.81866738 11.30446541 15.52160712
  15.05753345 -2.01155758  7.85448653
   4.13635896 13.41073412 11.96184576
   1.55374785 -5.27507041 10.44019378
   1.26568394 16.82569892  9.23516977
  -1.52222359  5.36681830 10.50163827
   4.22716082  5.96973131  9.25612019
   1.27186916  0.68892595  0.05691805
   1.50329182 10.67745766 19.74325882
   9.73472963 -5.37139745 10.49352525
   9.44892992 16.73127491  9.28954866
   6.72728702  5.30437030 10.42181633
  12.46026812  6.07202518  9.28591928
   6.74660830-10.73612015 19.73652405
  12.46057727 22.13905034  0.05190323
   2.79463589  2.58567886  4.99260399
 


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


 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   414931. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      88782. kBytes
   fftplans  :      25042. kBytes
   grid      :      77523. kBytes
   one-center:        528. kBytes
   wavefun   :     193056. kBytes
 
     INWAV:  cpu time   20.6705: real time   20.6889
 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          801 (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    0.1266: real time    0.1268


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


    POTLOK:  cpu time    1.0497: real time    1.0506
    SETDIJ:  cpu time    0.0335: real time    0.0335
    TRIAL :  cpu time   36.4923: real time   36.5155
    CORREC:  cpu time   10.8091: real time   10.8137
    CHARGE:  cpu time    2.7177: real time    2.7186
    --------------------------------------------
      LOOP:  cpu time   51.1612: real time   51.1909

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1264956E+04  (-0.4695499E-07)
 number of electron     811.0000006 magnetization      -1.0000004
 augmentation part      100.1917442 magnetization      -0.5286143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       447.76604102
  Ewald energy   TEWEN  =     96173.24569974
  -Hartree energ DENC   =   -143663.05058995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3237.09495681
  PAW double counting   =     83379.16657230   -84159.35842666
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11950.47780612
  atomic energy  EATOM  =     55270.65705564
  ---------------------------------------------------
  free energy    TOTEN  =     -1264.95649721 eV

  energy without entropy =    -1264.95649721  energy(sigma->0) =    -1264.95649721


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




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


    POTLOK:  cpu time    1.0367: real time    1.0375
    SETDIJ:  cpu time    0.0329: real time    0.0329
    TRIAL :  cpu time   36.5446: real time   36.5577
    CORREC:  cpu time   10.8079: real time   10.8116
    CHARGE:  cpu time    2.7175: real time    2.7185
    --------------------------------------------
      LOOP:  cpu time   51.1403: real time   51.1591

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4823960E-07  (-0.3490632E-07)
 number of electron     811.0000006 magnetization      -1.0000004
 augmentation part      100.1917457 magnetization      -0.5286115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       447.76604102
  Ewald energy   TEWEN  =     96173.24569974
  -Hartree energ DENC   =   -143663.05077882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3237.09497146
  PAW double counting   =     83379.16539620   -84159.35730103
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11950.47758147
  atomic energy  EATOM  =     55270.65705564
  ---------------------------------------------------
  free energy    TOTEN  =     -1264.95649726 eV

  energy without entropy =    -1264.95649726  energy(sigma->0) =    -1264.95649726


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


  average scaling for gradient   1.0342


 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 -78.3333       2 -77.2320       3 -77.1555       4 -77.2058       5 -77.1934
       6 -77.2028       7 -77.2402       8 -77.1969       9 -77.2640      10 -77.2380
      11 -77.2545      12 -77.2451      13 -40.9548      14 -40.9507      15 -40.9572
      16 -40.9247      17 -40.7777      18 -40.9580      19 -40.9028      20 -40.9159
      21 -40.8642      22 -40.9693      23 -40.9686      24 -40.9517      25 -40.9774
      26 -40.9676      27 -40.9487      28 -40.9730      29 -40.9513      30 -40.9277
      31 -40.9620      32 -40.9592      33 -40.9743      34 -40.9277      35 -40.9796
      36 -40.9714      37 -42.4880      38 -58.3718      39 -58.3216      40 -58.3563
      41 -58.3665      42 -58.4236      43 -58.3433      44 -58.3903      45 -58.3400
      46 -58.3572      47 -58.3957      48 -58.3814      49 -58.3249      50 -57.6575
      51 -57.6357      52 -57.6512      53 -57.6260      54 -57.6070      55 -57.6441
      56 -57.6100      57 -57.6205      58 -57.6576      59 -57.6202      60 -57.6597
      61 -57.6480      62 -59.2868      63 -59.2556      64 -59.2756      65 -59.2419
      66 -59.2586      67 -59.2596      68 -59.2412      69 -59.2381      70 -59.2761
      71 -59.2488      72 -59.2872      73 -59.2638      74 -58.3568      75 -58.3548
      76 -58.3140      77 -58.3515      78 -58.3330      79 -58.3057      80 -58.3205
      81 -58.3085      82 -58.3079      83 -58.3610      84 -58.3561      85 -58.3553
      86 -57.6576      87 -57.6554      88 -57.6325      89 -57.6578      90 -57.6274
      91 -57.6182      92 -57.6445      93 -57.6328      94 -57.6197      95 -57.6631
      96 -57.6602      97 -57.6527      98 -59.2764      99 -59.2745     100 -59.2511
     101 -59.2758     102 -59.2477     103 -59.2392     104 -59.2647     105 -59.2518
     106 -59.2402     107 -59.2819     108 -59.2776     109 -59.2728     110 -74.0164
     111 -73.7700     112 -73.8527     113 -73.8114     114 -73.8870     115 -73.7980
     116 -73.1153     117 -73.0293     118 -73.1015     119 -73.1433     120 -73.3534
     121 -73.0891     122 -73.0748     123 -73.0186     124 -73.2889     125 -73.1006
     126 -73.1240     127 -73.0327     128 -73.8123     129 -73.8100     130 -73.8149
     131 -73.7608     132 -73.7928     133 -73.7582     134 -73.1006     135 -73.1002
     136 -73.0259     137 -73.0897     138 -73.0732     139 -73.0132     140 -73.1747
     141 -73.0872     142 -73.0935     143 -73.0164     144 -73.1042     145 -73.1037
     146 -97.9227     147 -98.0255     148 -97.8798     149 -98.0312     150 -98.0314
     151 -98.0357     152 -98.0309     153 -98.0354     154 -98.0405     155 -98.0405
     156 -98.0389     157 -98.0313     158 -80.7435     159 -80.7389     160 -80.7466
     161 -80.6991     162 -80.6992     163 -80.7209     164 -80.7471     165 -80.7487
     166 -80.7131     167 -80.7477     168 -80.7291     169 -80.7218     170 -78.2037
 
 
 
 E-fermi :  -2.4592     XC(G=0):  -2.9907     alpha+bet : -2.2588


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -53.5421      1.00000
      2     -53.4376      1.00000
      3     -53.2227      1.00000
      4     -52.9106      1.00000
      5     -52.8974      1.00000
      6     -52.8893      1.00000
      7     -52.8840      1.00000
      8     -52.8778      1.00000
      9     -52.7855      1.00000
     10     -52.7757      1.00000
     11     -52.7705      1.00000
     12     -52.7638      1.00000
     13     -52.7572      1.00000
     14     -52.7376      1.00000
     15     -52.7260      1.00000
     16     -52.7191      1.00000
     17     -52.7119      1.00000
     18     -52.7042      1.00000
     19     -48.2205      1.00000
     20     -48.2008      1.00000
     21     -48.1919      1.00000
     22     -48.1885      1.00000
     23     -48.1868      1.00000
     24     -48.1671      1.00000
     25     -48.0972      1.00000
     26     -48.0667      1.00000
     27     -48.0587      1.00000
     28     -48.0574      1.00000
     29     -48.0481      1.00000
     30     -48.0423      1.00000
     31     -48.0257      1.00000
     32     -48.0210      1.00000
     33     -48.0193      1.00000
     34     -48.0149      1.00000
     35     -48.0087      1.00000
     36     -47.9960      1.00000
     37     -26.6957      1.00000
     38     -26.6917      1.00000
     39     -26.6809      1.00000
     40     -26.6785      1.00000
     41     -26.6435      1.00000
     42     -26.6333      1.00000
     43     -26.0982      1.00000
     44     -26.0571      1.00000
     45     -25.9823      1.00000
     46     -25.9768      1.00000
     47     -25.9728      1.00000
     48     -25.9645      1.00000
     49     -25.9547      1.00000
     50     -25.9450      1.00000
     51     -25.9322      1.00000
     52     -25.8815      1.00000
     53     -25.8698      1.00000
     54     -25.8673      1.00000
     55     -25.8225      1.00000
     56     -25.8180      1.00000
     57     -25.8068      1.00000
     58     -25.8048      1.00000
     59     -25.7671      1.00000
     60     -25.7577      1.00000
     61     -22.0737      1.00000
     62     -20.9065      1.00000
     63     -20.8694      1.00000
     64     -20.8290      1.00000
     65     -20.8212      1.00000
     66     -20.8183      1.00000
     67     -20.8137      1.00000
     68     -20.7951      1.00000
     69     -20.7907      1.00000
     70     -20.7623      1.00000
     71     -20.7340      1.00000
     72     -20.7225      1.00000
     73     -20.6968      1.00000
     74     -20.6014      1.00000
     75     -20.5971      1.00000
     76     -20.5894      1.00000
     77     -20.5787      1.00000
     78     -20.5646      1.00000
     79     -20.5548      1.00000
     80     -19.9778      1.00000
     81     -19.9693      1.00000
     82     -19.9632      1.00000
     83     -19.9515      1.00000
     84     -19.9422      1.00000
     85     -19.9306      1.00000
     86     -18.3979      1.00000
     87     -18.3782      1.00000
     88     -18.3751      1.00000
     89     -18.3574      1.00000
     90     -18.3535      1.00000
     91     -18.3376      1.00000
     92     -18.0871      1.00000
     93     -18.0813      1.00000
     94     -18.0685      1.00000
     95     -18.0647      1.00000
     96     -18.0372      1.00000
     97     -18.0300      1.00000
     98     -17.6923      1.00000
     99     -17.6717      1.00000
    100     -17.6582      1.00000
    101     -17.6435      1.00000
    102     -17.6257      1.00000
    103     -17.6130      1.00000
    104     -17.5983      1.00000
    105     -17.5879      1.00000
    106     -17.5756      1.00000
    107     -17.5692      1.00000
    108     -17.5167      1.00000
    109     -17.4769      1.00000
    110     -17.3868      1.00000
    111     -17.3610      1.00000
    112     -17.3537      1.00000
    113     -17.3417      1.00000
    114     -17.3220      1.00000
    115     -17.3139      1.00000
    116     -17.0851      1.00000
    117     -17.0797      1.00000
    118     -17.0624      1.00000
    119     -17.0566      1.00000
    120     -17.0463      1.00000
    121     -17.0328      1.00000
    122     -15.2186      1.00000
    123     -15.2109      1.00000
    124     -15.2067      1.00000
    125     -15.1980      1.00000
    126     -15.1900      1.00000
    127     -15.1648      1.00000
    128     -15.1526      1.00000
    129     -15.1313      1.00000
    130     -15.1273      1.00000
    131     -15.1163      1.00000
    132     -15.1152      1.00000
    133     -15.1046      1.00000
    134     -14.9342      1.00000
    135     -14.9310      1.00000
    136     -14.9247      1.00000
    137     -14.9126      1.00000
    138     -14.8912      1.00000
    139     -14.8876      1.00000
    140     -13.6946      1.00000
    141     -13.6864      1.00000
    142     -13.6726      1.00000
    143     -13.6578      1.00000
    144     -13.6414      1.00000
    145     -13.5957      1.00000
    146     -13.5704      1.00000
    147     -13.5592      1.00000
    148     -13.5413      1.00000
    149     -13.5387      1.00000
    150     -13.5212      1.00000
    151     -13.5082      1.00000
    152     -13.2465      1.00000
    153     -13.2392      1.00000
    154     -13.2027      1.00000
    155     -13.1949      1.00000
    156     -13.1884      1.00000
    157     -13.1768      1.00000
    158     -12.6940      1.00000
    159     -12.6873      1.00000
    160     -12.6739      1.00000
    161     -12.6623      1.00000
    162     -12.6388      1.00000
    163     -12.5996      1.00000
    164     -12.4727      1.00000
    165     -12.4593      1.00000
    166     -12.4353      1.00000
    167     -12.4084      1.00000
    168     -12.4000      1.00000
    169     -12.3928      1.00000
    170     -11.9081      1.00000
    171     -11.8325      1.00000
    172     -11.8216      1.00000
    173     -11.7700      1.00000
    174     -11.7372      1.00000
    175     -11.7315      1.00000
    176     -10.9645      1.00000
    177     -10.8247      1.00000
    178     -10.7848      1.00000
    179     -10.7078      1.00000
    180     -10.6850      1.00000
    181     -10.6786      1.00000
    182     -10.5674      1.00000
    183     -10.5224      1.00000
    184     -10.5140      1.00000
    185     -10.4996      1.00000
    186     -10.4943      1.00000
    187     -10.4540      1.00000
    188     -10.4343      1.00000
    189     -10.3814      1.00000
    190     -10.3650      1.00000
    191     -10.3500      1.00000
    192     -10.3050      1.00000
    193     -10.3006      1.00000
    194     -10.2888      1.00000
    195     -10.2677      1.00000
    196     -10.2240      1.00000
    197     -10.2159      1.00000
    198     -10.2044      1.00000
    199     -10.1969      1.00000
    200     -10.1869      1.00000
    201     -10.1782      1.00000
    202     -10.1715      1.00000
    203     -10.1645      1.00000
    204     -10.1297      1.00000
    205     -10.0891      1.00000
    206     -10.0554      1.00000
    207     -10.0243      1.00000
    208      -9.9905      1.00000
    209      -9.9324      1.00000
    210      -9.9077      1.00000
    211      -9.8322      1.00000
    212      -9.7166      1.00000
    213      -9.6786      1.00000
    214      -9.6699      1.00000
    215      -9.6610      1.00000
    216      -9.6515      1.00000
    217      -9.6170      1.00000
    218      -9.6078      1.00000
    219      -9.5732      1.00000
    220      -9.5649      1.00000
    221      -9.5508      1.00000
    222      -9.5444      1.00000
    223      -9.5130      1.00000
    224      -9.5040      1.00000
    225      -9.4371      1.00000
    226      -9.3379      1.00000
    227      -9.3269      1.00000
    228      -9.2818      1.00000
    229      -9.2453      1.00000
    230      -9.2409      1.00000
    231      -8.9807      1.00000
    232      -8.9746      1.00000
    233      -8.9682      1.00000
    234      -8.9612      1.00000
    235      -8.9484      1.00000
    236      -8.9367      1.00000
    237      -8.7449      1.00000
    238      -8.7445      1.00000
    239      -8.7386      1.00000
    240      -8.7286      1.00000
    241      -8.7030      1.00000
    242      -8.6973      1.00000
    243      -8.5977      1.00000
    244      -8.5929      1.00000
    245      -8.5839      1.00000
    246      -8.5731      1.00000
    247      -8.5435      1.00000
    248      -8.5406      1.00000
    249      -8.3069      1.00000
    250      -8.2798      1.00000
    251      -8.2626      1.00000
    252      -8.1886      1.00000
    253      -8.1286      1.00000
    254      -8.0599      1.00000
    255      -8.0290      1.00000
    256      -8.0007      1.00000
    257      -7.9836      1.00000
    258      -7.9286      1.00000
    259      -7.9001      1.00000
    260      -7.8874      1.00000
    261      -7.8274      1.00000
    262      -7.8230      1.00000
    263      -7.8156      1.00000
    264      -7.8009      1.00000
    265      -7.7937      1.00000
    266      -7.7837      1.00000
    267      -7.7764      1.00000
    268      -7.7578      1.00000
    269      -7.7187      1.00000
    270      -7.7029      1.00000
    271      -7.5657      1.00000
    272      -7.5186      1.00000
    273      -7.3947      1.00000
    274      -7.3758      1.00000
    275      -7.2867      1.00000
    276      -7.2796      1.00000
    277      -7.2399      1.00000
    278      -7.2196      1.00000
    279      -7.1934      1.00000
    280      -7.1511      1.00000
    281      -7.1346      1.00000
    282      -7.1249      1.00000
    283      -7.0985      1.00000
    284      -7.0967      1.00000
    285      -7.0941      1.00000
    286      -7.0668      1.00000
    287      -7.0091      1.00000
    288      -6.9918      1.00000
    289      -6.9378      1.00000
    290      -6.8991      1.00000
    291      -6.8909      1.00000
    292      -6.8855      1.00000
    293      -6.8833      1.00000
    294      -6.8714      1.00000
    295      -6.8575      1.00000
    296      -6.8485      1.00000
    297      -6.7982      1.00000
    298      -6.7948      1.00000
    299      -6.7644      1.00000
    300      -6.7515      1.00000
    301      -6.7239      1.00000
    302      -6.6964      1.00000
    303      -6.6753      1.00000
    304      -6.6692      1.00000
    305      -6.6579      1.00000
    306      -6.6129      1.00000
    307      -6.5734      1.00000
    308      -6.5711      1.00000
    309      -6.5586      1.00000
    310      -6.5370      1.00000
    311      -6.5279      1.00000
    312      -6.5169      1.00000
    313      -6.5129      1.00000
    314      -6.4988      1.00000
    315      -6.4909      1.00000
    316      -6.4760      1.00000
    317      -6.4593      1.00000
    318      -6.4550      1.00000
    319      -6.4494      1.00000
    320      -6.4342      1.00000
    321      -6.3816      1.00000
    322      -6.3432      1.00000
    323      -6.3288      1.00000
    324      -6.2938      1.00000
    325      -6.2897      1.00000
    326      -6.2727      1.00000
    327      -6.2572      1.00000
    328      -6.2445      1.00000
    329      -6.2179      1.00000
    330      -6.1425      1.00000
    331      -6.1405      1.00000
    332      -6.1318      1.00000
    333      -6.0858      1.00000
    334      -6.0585      1.00000
    335      -6.0373      1.00000
    336      -6.0185      1.00000
    337      -6.0038      1.00000
    338      -5.9788      1.00000
    339      -5.9521      1.00000
    340      -5.7673      1.00000
    341      -5.6557      1.00000
    342      -5.6453      1.00000
    343      -5.6251      1.00000
    344      -5.6016      1.00000
    345      -5.5852      1.00000
    346      -5.5740      1.00000
    347      -5.5506      1.00000
    348      -5.5476      1.00000
    349      -5.4995      1.00000
    350      -5.4650      1.00000
    351      -5.4507      1.00000
    352      -5.3332      1.00000
    353      -5.3153      1.00000
    354      -5.2883      1.00000
    355      -5.2563      1.00000
    356      -5.2391      1.00000
    357      -5.1864      1.00000
    358      -4.9854      1.00000
    359      -4.9466      1.00000
    360      -4.9413      1.00000
    361      -4.9112      1.00000
    362      -4.8816      1.00000
    363      -4.8718      1.00000
    364      -4.8415      1.00000
    365      -4.7919      1.00000
    366      -4.7496      1.00000
    367      -4.7141      1.00000
    368      -4.7061      1.00000
    369      -4.6983      1.00000
    370      -4.6924      1.00000
    371      -4.6894      1.00000
    372      -4.6777      1.00000
    373      -4.6662      1.00000
    374      -4.6586      1.00000
    375      -4.6450      1.00000
    376      -4.6137      1.00000
    377      -4.5655      1.00000
    378      -4.5506      1.00000
    379      -4.5105      1.00000
    380      -4.4745      1.00000
    381      -4.4354      1.00000
    382      -4.1440      1.00000
    383      -4.0827      1.00000
    384      -4.0388      1.00000
    385      -4.0122      1.00000
    386      -4.0073      1.00000
    387      -3.9307      1.00000
    388      -3.9228      1.00000
    389      -3.7639      1.00000
    390      -3.7565      1.00000
    391      -3.7464      1.00000
    392      -3.6931      1.00000
    393      -3.6494      1.00000
    394      -3.6445      1.00000
    395      -3.6219      1.00000
    396      -3.6032      1.00000
    397      -3.5880      1.00000
    398      -3.5722      1.00000
    399      -3.5475      1.00000
    400      -3.2266      1.00000
    401      -2.9300      1.00000
    402      -2.9180      1.00000
    403      -2.8727      1.00000
    404      -2.8684      1.00000
    405      -2.8538      1.00000
    406      -1.9549      0.00000
    407      -1.4161      0.00000
    408      -1.3660      0.00000
    409      -1.3527      0.00000
    410      -1.3040      0.00000
    411      -1.2687      0.00000
    412      -1.2578      0.00000
    413      -1.1082      0.00000
    414      -1.0856      0.00000
    415      -1.0061      0.00000
    416      -1.0002      0.00000
    417      -0.9524      0.00000
    418      -0.9330      0.00000
    419      -0.8967      0.00000
    420      -0.8900      0.00000
    421      -0.8869      0.00000
    422      -0.8618      0.00000
    423      -0.7825      0.00000
    424      -0.7785      0.00000
    425      -0.6730      0.00000
    426      -0.6563      0.00000
    427      -0.5434      0.00000
    428      -0.5328      0.00000
    429      -0.5230      0.00000
    430      -0.4971      0.00000
    431      -0.3686      0.00000
    432      -0.3543      0.00000
    433      -0.3442      0.00000
    434      -0.3356      0.00000
    435      -0.3098      0.00000
    436      -0.3075      0.00000
    437      -0.2992      0.00000
    438      -0.2869      0.00000
    439      -0.2816      0.00000
    440      -0.2769      0.00000
    441      -0.2751      0.00000
    442      -0.2398      0.00000
    443       0.2543      0.00000
    444       0.3142      0.00000
    445       0.3564      0.00000
    446       0.3743      0.00000
    447       0.4021      0.00000
    448       0.4514      0.00000
    449       0.4690      0.00000
    450       0.4959      0.00000
    451       0.5087      0.00000
    452       0.5384      0.00000
    453       0.5444      0.00000
    454       0.6076      0.00000
    455       0.7942      0.00000
    456       0.8189      0.00000
    457       0.8223      0.00000
    458       0.8674      0.00000
    459       0.8854      0.00000
    460       0.8910      0.00000
    461       0.9253      0.00000
    462       0.9559      0.00000
    463       1.0338      0.00000
    464       1.0610      0.00000
    465       1.0778      0.00000
    466       1.0904      0.00000
    467       1.1189      0.00000
    468       1.1488      0.00000
    469       1.1721      0.00000
    470       1.1943      0.00000
    471       1.3114      0.00000
    472       1.3291      0.00000
    473       1.3616      0.00000
    474       1.3893      0.00000
    475       1.4003      0.00000
    476       1.4273      0.00000
    477       1.4419      0.00000
    478       1.5400      0.00000
    479       1.5924      0.00000
    480       1.6688      0.00000
    481       1.6900      0.00000
    482       1.6946      0.00000
    483       1.7172      0.00000
    484       1.7200      0.00000
    485       1.7303      0.00000
    486       1.7356      0.00000
    487       1.7825      0.00000
    488       1.8076      0.00000
    489       1.8699      0.00000
    490       1.9072      0.00000
    491       1.9457      0.00000
    492       1.9654      0.00000
    493       2.0678      0.00000
    494       2.0719      0.00000
    495       2.1144      0.00000
    496       2.1272      0.00000
    497       2.1587      0.00000
    498       2.1722      0.00000
    499       2.1809      0.00000
    500       2.2278      0.00000

 k-point     2 :       0.5000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -53.5421      1.00000
      2     -53.4376      1.00000
      3     -53.2227      1.00000
      4     -52.9106      1.00000
      5     -52.8974      1.00000
      6     -52.8893      1.00000
      7     -52.8840      1.00000
      8     -52.8778      1.00000
      9     -52.7855      1.00000
     10     -52.7757      1.00000
     11     -52.7705      1.00000
     12     -52.7638      1.00000
     13     -52.7572      1.00000
     14     -52.7376      1.00000
     15     -52.7260      1.00000
     16     -52.7191      1.00000
     17     -52.7119      1.00000
     18     -52.7042      1.00000
     19     -48.2205      1.00000
     20     -48.2008      1.00000
     21     -48.1919      1.00000
     22     -48.1885      1.00000
     23     -48.1868      1.00000
     24     -48.1671      1.00000
     25     -48.0972      1.00000
     26     -48.0667      1.00000
     27     -48.0587      1.00000
     28     -48.0574      1.00000
     29     -48.0481      1.00000
     30     -48.0423      1.00000
     31     -48.0257      1.00000
     32     -48.0210      1.00000
     33     -48.0193      1.00000
     34     -48.0149      1.00000
     35     -48.0087      1.00000
     36     -47.9960      1.00000
     37     -26.6958      1.00000
     38     -26.6917      1.00000
     39     -26.6809      1.00000
     40     -26.6785      1.00000
     41     -26.6435      1.00000
     42     -26.6333      1.00000
     43     -26.0981      1.00000
     44     -26.0574      1.00000
     45     -25.9812      1.00000
     46     -25.9744      1.00000
     47     -25.9738      1.00000
     48     -25.9690      1.00000
     49     -25.9525      1.00000
     50     -25.9450      1.00000
     51     -25.9322      1.00000
     52     -25.8816      1.00000
     53     -25.8698      1.00000
     54     -25.8673      1.00000
     55     -25.8225      1.00000
     56     -25.8180      1.00000
     57     -25.8068      1.00000
     58     -25.8048      1.00000
     59     -25.7671      1.00000
     60     -25.7577      1.00000
     61     -22.0737      1.00000
     62     -20.9076      1.00000
     63     -20.8679      1.00000
     64     -20.8365      1.00000
     65     -20.8205      1.00000
     66     -20.8164      1.00000
     67     -20.8064      1.00000
     68     -20.7976      1.00000
     69     -20.7852      1.00000
     70     -20.7681      1.00000
     71     -20.7389      1.00000
     72     -20.7110      1.00000
     73     -20.7035      1.00000
     74     -20.6012      1.00000
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     78     -20.5646      1.00000
     79     -20.5548      1.00000
     80     -19.9769      1.00000
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     86     -18.3955      1.00000
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     89     -18.3584      1.00000
     90     -18.3532      1.00000
     91     -18.3385      1.00000
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     95     -18.0646      1.00000
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     97     -18.0301      1.00000
     98     -17.6846      1.00000
     99     -17.6761      1.00000
    100     -17.6637      1.00000
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    450       0.5067      0.00000
    451       0.5129      0.00000
    452       0.5432      0.00000
    453       0.5556      0.00000
    454       0.5864      0.00000
    455       0.8045      0.00000
    456       0.8453      0.00000
    457       0.8513      0.00000
    458       0.8658      0.00000
    459       0.8784      0.00000
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    463       1.0091      0.00000
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    496       2.1453      0.00000
    497       2.1561      0.00000
    498       2.2012      0.00000
    499       2.2234      0.00000
    500       2.2672      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -52.8915      1.00000
      2     -52.8670      1.00000
      3     -52.8618      1.00000
      4     -52.8607      1.00000
      5     -52.8574      1.00000
      6     -52.8139      1.00000
      7     -52.7638      1.00000
      8     -52.7321      1.00000
      9     -52.7297      1.00000
     10     -52.7230      1.00000
     11     -52.7149      1.00000
     12     -52.6958      1.00000
     13     -52.6804      1.00000
     14     -52.6763      1.00000
     15     -52.6719      1.00000
     16     -52.6612      1.00000
     17     -52.6500      1.00000
     18     -52.6165      1.00000
     19     -50.0943      1.00000
     20     -49.6336      1.00000
     21     -49.0044      1.00000
     22     -48.2452      1.00000
     23     -48.2353      1.00000
     24     -48.2218      1.00000
     25     -48.2155      1.00000
     26     -48.2101      1.00000
     27     -48.1231      1.00000
     28     -48.1176      1.00000
     29     -48.1063      1.00000
     30     -48.0988      1.00000
     31     -48.0949      1.00000
     32     -48.0938      1.00000
     33     -48.0872      1.00000
     34     -48.0757      1.00000
     35     -48.0668      1.00000
     36     -48.0615      1.00000
     37     -26.6994      1.00000
     38     -26.6916      1.00000
     39     -26.6784      1.00000
     40     -26.6770      1.00000
     41     -26.6432      1.00000
     42     -26.6330      1.00000
     43     -26.1072      1.00000
     44     -26.0645      1.00000
     45     -26.0051      1.00000
     46     -25.9795      1.00000
     47     -25.9687      1.00000
     48     -25.9555      1.00000
     49     -25.9532      1.00000
     50     -25.9455      1.00000
     51     -25.9347      1.00000
     52     -25.8872      1.00000
     53     -25.8759      1.00000
     54     -25.8730      1.00000
     55     -25.8261      1.00000
     56     -25.8178      1.00000
     57     -25.8047      1.00000
     58     -25.8029      1.00000
     59     -25.7668      1.00000
     60     -25.7574      1.00000
     61     -21.9516      1.00000
     62     -20.9034      1.00000
     63     -20.8730      1.00000
     64     -20.8414      1.00000
     65     -20.8182      1.00000
     66     -20.8074      1.00000
     67     -20.8030      1.00000
     68     -20.7986      1.00000
     69     -20.7776      1.00000
     70     -20.7731      1.00000
     71     -20.7538      1.00000
     72     -20.7427      1.00000
     73     -20.7125      1.00000
     74     -20.6025      1.00000
     75     -20.5973      1.00000
     76     -20.5903      1.00000
     77     -20.5786      1.00000
     78     -20.5651      1.00000
     79     -20.5553      1.00000
     80     -19.9784      1.00000
     81     -19.9700      1.00000
     82     -19.9656      1.00000
     83     -19.9517      1.00000
     84     -19.9433      1.00000
     85     -19.9316      1.00000
     86     -18.4021      1.00000
     87     -18.3815      1.00000
     88     -18.3767      1.00000
     89     -18.3588      1.00000
     90     -18.3556      1.00000
     91     -18.3391      1.00000
     92     -18.0864      1.00000
     93     -18.0812      1.00000
     94     -18.0700      1.00000
     95     -18.0646      1.00000
     96     -18.0371      1.00000
     97     -18.0300      1.00000
     98     -17.6935      1.00000
     99     -17.6709      1.00000
    100     -17.6583      1.00000
    101     -17.6471      1.00000
    102     -17.6214      1.00000
    103     -17.6181      1.00000
    104     -17.6021      1.00000
    105     -17.5904      1.00000
    106     -17.5750      1.00000
    107     -17.5691      1.00000
    108     -17.5106      1.00000
    109     -17.4723      1.00000
    110     -17.3883      1.00000
    111     -17.3647      1.00000
    112     -17.3541      1.00000
    113     -17.3423      1.00000
    114     -17.3246      1.00000
    115     -17.3142      1.00000
    116     -17.0844      1.00000
    117     -17.0795      1.00000
    118     -17.0639      1.00000
    119     -17.0576      1.00000
    120     -17.0468      1.00000
    121     -17.0331      1.00000
    122     -15.2174      1.00000
    123     -15.2114      1.00000
    124     -15.2106      1.00000
    125     -15.2001      1.00000
    126     -15.1902      1.00000
    127     -15.1664      1.00000
    128     -15.1562      1.00000
    129     -15.1330      1.00000
    130     -15.1311      1.00000
    131     -15.1194      1.00000
    132     -15.1165      1.00000
    133     -15.1068      1.00000
    134     -14.9390      1.00000
    135     -14.9318      1.00000
    136     -14.9209      1.00000
    137     -14.9121      1.00000
    138     -14.8903      1.00000
    139     -14.8871      1.00000
    140     -13.6990      1.00000
    141     -13.6868      1.00000
    142     -13.6718      1.00000
    143     -13.6608      1.00000
    144     -13.6429      1.00000
    145     -13.5994      1.00000
    146     -13.5649      1.00000
    147     -13.5593      1.00000
    148     -13.5473      1.00000
    149     -13.5384      1.00000
    150     -13.5181      1.00000
    151     -13.5079      1.00000
    152     -13.2489      1.00000
    153     -13.2313      1.00000
    154     -13.2055      1.00000
    155     -13.2024      1.00000
    156     -13.1894      1.00000
    157     -13.1801      1.00000
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    243      -8.5991      1.00000
    244      -8.5928      1.00000
    245      -8.5821      1.00000
    246      -8.5729      1.00000
    247      -8.5426      1.00000
    248      -8.5399      1.00000
    249      -8.3007      1.00000
    250      -8.2825      1.00000
    251      -8.2751      1.00000
    252      -8.2270      1.00000
    253      -8.1575      1.00000
    254      -8.0985      1.00000
    255      -8.0368      1.00000
    256      -8.0024      1.00000
    257      -7.9306      1.00000
    258      -7.8748      1.00000
    259      -7.8619      1.00000
    260      -7.8203      1.00000
    261      -7.8110      1.00000
    262      -7.8085      1.00000
    263      -7.7966      1.00000
    264      -7.7628      1.00000
    265      -7.7611      1.00000
    266      -7.7506      1.00000
    267      -7.7313      1.00000
    268      -7.7046      1.00000
    269      -7.6939      1.00000
    270      -7.6736      1.00000
    271      -7.6339      1.00000
    272      -7.6195      1.00000
    273      -7.5770      1.00000
    274      -7.3988      1.00000
    275      -7.3050      1.00000
    276      -7.3003      1.00000
    277      -7.2226      1.00000
    278      -7.2108      1.00000
    279      -7.1626      1.00000
    280      -7.1555      1.00000
    281      -7.1543      1.00000
    282      -7.1462      1.00000
    283      -7.1243      1.00000
    284      -7.1131      1.00000
    285      -7.0769      1.00000
    286      -7.0219      1.00000
    287      -6.9696      1.00000
    288      -6.9671      1.00000
    289      -6.9608      1.00000
    290      -6.9567      1.00000
    291      -6.8806      1.00000
    292      -6.8423      1.00000
    293      -6.8315      1.00000
    294      -6.8189      1.00000
    295      -6.8048      1.00000
    296      -6.7931      1.00000
    297      -6.7731      1.00000
    298      -6.7565      1.00000
    299      -6.7539      1.00000
    300      -6.7260      1.00000
    301      -6.7252      1.00000
    302      -6.7050      1.00000
    303      -6.6971      1.00000
    304      -6.6574      1.00000
    305      -6.6423      1.00000
    306      -6.6333      1.00000
    307      -6.6276      1.00000
    308      -6.5972      1.00000
    309      -6.5946      1.00000
    310      -6.5729      1.00000
    311      -6.5651      1.00000
    312      -6.5341      1.00000
    313      -6.5265      1.00000
    314      -6.4998      1.00000
    315      -6.4896      1.00000
    316      -6.4701      1.00000
    317      -6.4663      1.00000
    318      -6.4571      1.00000
    319      -6.4387      1.00000
    320      -6.4192      1.00000
    321      -6.3879      1.00000
    322      -6.3794      1.00000
    323      -6.3714      1.00000
    324      -6.3618      1.00000
    325      -6.3104      1.00000
    326      -6.2846      1.00000
    327      -6.2172      1.00000
    328      -6.1567      1.00000
    329      -6.1340      1.00000
    330      -6.1306      1.00000
    331      -6.1092      1.00000
    332      -6.1053      1.00000
    333      -6.0495      1.00000
    334      -6.0427      1.00000
    335      -6.0246      1.00000
    336      -6.0150      1.00000
    337      -6.0060      1.00000
    338      -5.9437      1.00000
    339      -5.8837      1.00000
    340      -5.7030      1.00000
    341      -5.6267      1.00000
    342      -5.6237      1.00000
    343      -5.6199      1.00000
    344      -5.5832      1.00000
    345      -5.5537      1.00000
    346      -5.5469      1.00000
    347      -5.5450      1.00000
    348      -5.5293      1.00000
    349      -5.4892      1.00000
    350      -5.4261      1.00000
    351      -5.4097      1.00000
    352      -5.3469      1.00000
    353      -5.3110      1.00000
    354      -5.2749      1.00000
    355      -5.2585      1.00000
    356      -5.1895      1.00000
    357      -5.1220      1.00000
    358      -5.0410      1.00000
    359      -4.9732      1.00000
    360      -4.9226      1.00000
    361      -4.8936      1.00000
    362      -4.8542      1.00000
    363      -4.8445      1.00000
    364      -4.8130      1.00000
    365      -4.7860      1.00000
    366      -4.7355      1.00000
    367      -4.6922      1.00000
    368      -4.6848      1.00000
    369      -4.6753      1.00000
    370      -4.6567      1.00000
    371      -4.6389      1.00000
    372      -4.6319      1.00000
    373      -4.6125      1.00000
    374      -4.6010      1.00000
    375      -4.5609      1.00000
    376      -4.5432      1.00000
    377      -4.5278      1.00000
    378      -4.5015      1.00000
    379      -4.4914      1.00000
    380      -4.4725      1.00000
    381      -4.4394      1.00000
    382      -4.3888      1.00000
    383      -4.0552      1.00000
    384      -4.0363      1.00000
    385      -4.0260      1.00000
    386      -4.0132      1.00000
    387      -3.9565      1.00000
    388      -3.9108      1.00000
    389      -3.7756      1.00000
    390      -3.7586      1.00000
    391      -3.6908      1.00000
    392      -3.6864      1.00000
    393      -3.6638      1.00000
    394      -3.6419      1.00000
    395      -3.6285      1.00000
    396      -3.6179      1.00000
    397      -3.5987      1.00000
    398      -3.5966      1.00000
    399      -3.5664      1.00000
    400      -3.5494      1.00000
    401      -2.8840      1.00000
    402      -2.8785      1.00000
    403      -2.8758      1.00000
    404      -2.7837      1.00000
    405      -2.7363      1.00000
    406      -2.5990      1.00000
    407      -1.7898      0.00000
    408      -1.7630      0.00000
    409      -1.5497      0.00000
    410      -1.3557      0.00000
    411      -1.3200      0.00000
    412      -1.3180      0.00000
    413      -1.2603      0.00000
    414      -1.2512      0.00000
    415      -1.1942      0.00000
    416      -1.1276      0.00000
    417      -1.0072      0.00000
    418      -1.0037      0.00000
    419      -0.9744      0.00000
    420      -0.9545      0.00000
    421      -0.9219      0.00000
    422      -0.8978      0.00000
    423      -0.8584      0.00000
    424      -0.8552      0.00000
    425      -0.6805      0.00000
    426      -0.6681      0.00000
    427      -0.6482      0.00000
    428      -0.6451      0.00000
    429      -0.5768      0.00000
    430      -0.5665      0.00000
    431      -0.5410      0.00000
    432      -0.5329      0.00000
    433      -0.3612      0.00000
    434      -0.3514      0.00000
    435      -0.3288      0.00000
    436      -0.3264      0.00000
    437      -0.3140      0.00000
    438      -0.3131      0.00000
    439      -0.3060      0.00000
    440      -0.2915      0.00000
    441      -0.2863      0.00000
    442      -0.2814      0.00000
    443      -0.0903      0.00000
    444       0.2264      0.00000
    445       0.2598      0.00000
    446       0.2761      0.00000
    447       0.2825      0.00000
    448       0.2997      0.00000
    449       0.4787      0.00000
    450       0.5004      0.00000
    451       0.5023      0.00000
    452       0.5103      0.00000
    453       0.5381      0.00000
    454       0.5582      0.00000
    455       0.7785      0.00000
    456       0.8320      0.00000
    457       0.8508      0.00000
    458       0.8549      0.00000
    459       0.8643      0.00000
    460       0.8896      0.00000
    461       0.8906      0.00000
    462       0.9382      0.00000
    463       0.9738      0.00000
    464       0.9925      0.00000
    465       1.0471      0.00000
    466       1.0612      0.00000
    467       1.0793      0.00000
    468       1.1490      0.00000
    469       1.1877      0.00000
    470       1.2072      0.00000
    471       1.2466      0.00000
    472       1.2609      0.00000
    473       1.2917      0.00000
    474       1.3032      0.00000
    475       1.4033      0.00000
    476       1.4315      0.00000
    477       1.5120      0.00000
    478       1.5360      0.00000
    479       1.6129      0.00000
    480       1.6678      0.00000
    481       1.6776      0.00000
    482       1.6936      0.00000
    483       1.6978      0.00000
    484       1.7108      0.00000
    485       1.7249      0.00000
    486       1.7335      0.00000
    487       1.7419      0.00000
    488       1.7789      0.00000
    489       1.8086      0.00000
    490       1.8241      0.00000
    491       2.0027      0.00000
    492       2.0107      0.00000
    493       2.0402      0.00000
    494       2.0673      0.00000
    495       2.1050      0.00000
    496       2.1103      0.00000
    497       2.1785      0.00000
    498       2.1879      0.00000
    499       2.2032      0.00000
    500       2.2707      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
-50.462   0.097  -0.031  11.561  -0.040   0.015   0.008   0.007
  0.097 -50.341  -0.047  -0.040  11.512   0.022  -0.002   0.001
 -0.031  -0.047 -50.412   0.015   0.022  11.544   0.014  -0.002
 11.561  -0.040   0.015   4.114   0.015  -0.005  -0.002  -0.005
 -0.040  11.512   0.022   0.015   4.132  -0.008   0.001   0.004
  0.015   0.022  11.544  -0.005  -0.008   4.125   0.002   0.001
  0.008  -0.002   0.014  -0.002   0.001   0.002  -9.986  -0.019
  0.007   0.001  -0.002  -0.005   0.004   0.001  -0.019  -9.838
 -0.002  -0.010  -0.003  -0.003   0.000   0.001   0.019   0.058
 -0.002   0.005  -0.011   0.001  -0.002  -0.000   0.115  -0.012
  0.009  -0.009   0.003  -0.007   0.002  -0.002   0.031   0.038
  0.008  -0.002   0.014  -0.002   0.001   0.001 -10.371  -0.018
  0.007   0.002  -0.002  -0.004   0.004   0.001  -0.018 -10.225
 -0.002  -0.010  -0.003  -0.002   0.000   0.001   0.019   0.057
 -0.002   0.005  -0.011   0.001  -0.002  -0.000   0.113  -0.012
  0.009  -0.009   0.003  -0.007   0.002  -0.002   0.031   0.038
  0.000   0.001  -0.002  -0.005   0.003   0.001   0.008  -0.020
  0.002   0.001  -0.004  -0.011   0.006   0.001   0.016  -0.039
 pseudopotential strength for first ion, spin component:           2
-48.033   0.261  -0.088  10.443  -0.115   0.041   0.009   0.005
  0.261 -47.701  -0.177  -0.115  10.298   0.080   0.004   0.007
 -0.088  -0.177 -47.728   0.041   0.080  10.310   0.024   0.004
 10.443  -0.115   0.041   4.492   0.034  -0.011  -0.003  -0.002
 -0.115  10.298   0.080   0.034   4.534  -0.022  -0.002   0.000
  0.041   0.080  10.310  -0.011  -0.022   4.532  -0.004  -0.002
  0.009   0.004   0.024  -0.003  -0.002  -0.004  -7.509  -0.110
  0.005   0.007   0.004  -0.002   0.000  -0.002  -0.110  -7.690
 -0.009  -0.016  -0.003   0.001   0.003   0.001   0.037   0.025
  0.004   0.001  -0.019  -0.002  -0.000   0.004   0.041  -0.082
  0.003  -0.012  -0.003  -0.002   0.003   0.001  -0.061  -0.302
  0.009   0.004   0.024  -0.003  -0.002  -0.004  -7.929  -0.109
  0.005   0.007   0.004  -0.002   0.000  -0.002  -0.109  -8.107
 -0.008  -0.015  -0.003   0.001   0.003   0.001   0.036   0.024
  0.004   0.001  -0.019  -0.002  -0.000   0.004   0.040  -0.081
  0.002  -0.012  -0.003  -0.002   0.003   0.001  -0.060  -0.298
 -0.004   0.004  -0.001  -0.004   0.002   0.000   0.022  -0.061
 -0.008   0.007  -0.001  -0.008   0.004   0.001   0.044  -0.121
 total augmentation occupancy for first ion, spin component:           1
  1.989   0.001  -0.000  -0.045   0.003  -0.002  -0.000   0.018   0.001  -0.002   0.015  -0.000  -0.016  -0.000   0.002  -0.013
  0.001   1.990  -0.001   0.003  -0.042  -0.002  -0.002  -0.007  -0.003   0.001  -0.009   0.002   0.005   0.004  -0.001   0.009
 -0.000  -0.001   1.990  -0.002  -0.002  -0.042   0.007  -0.002  -0.000  -0.001   0.001  -0.008   0.002  -0.000   0.003  -0.000
 -0.045   0.003  -0.002   0.217  -0.048   0.016  -0.053   0.164   0.069  -0.077   0.116   0.034  -0.223  -0.072   0.063  -0.178
  0.003  -0.042  -0.002  -0.048   0.161   0.033   0.004  -0.129   0.007   0.013  -0.041   0.008   0.154   0.001  -0.009   0.077
 -0.002  -0.002  -0.042   0.016   0.033   0.154  -0.030  -0.011  -0.026   0.054   0.047   0.019   0.015   0.025  -0.046  -0.043
 -0.000  -0.002   0.007  -0.053   0.004  -0.030   5.505  -1.202  -0.796   1.221  -0.477  -3.741   0.854   0.751  -1.321   0.151
  0.018  -0.007  -0.002   0.164  -0.129  -0.011  -1.202   5.267  -0.166  -1.478  -0.144   0.850  -4.646   0.042   1.030  -1.087
  0.001  -0.003  -0.000   0.069   0.007  -0.026  -0.796  -0.166   4.782  -0.855   0.304   0.755   0.045  -2.960   0.795  -0.406
 -0.002   0.001  -0.001  -0.077   0.013   0.054   1.221  -1.478  -0.855   7.127   0.246  -1.320   1.033   0.796  -5.411  -0.661
  0.015  -0.009   0.001   0.116  -0.041   0.047  -0.477  -0.144   0.304   0.246   3.905   0.149  -1.094  -0.408  -0.670  -3.343
 -0.000   0.002  -0.008   0.034   0.008   0.019  -3.741   0.850   0.755  -1.320   0.149   3.153  -0.563  -0.750   1.424   0.112
 -0.016   0.005   0.002  -0.223   0.154   0.015   0.854  -4.646   0.045   1.033  -1.094  -0.563   5.012   0.051  -0.718   2.117
 -0.000   0.004  -0.000  -0.072   0.001   0.025   0.751   0.042  -2.960   0.796  -0.408  -0.750   0.051   2.332  -0.756   0.521
  0.002  -0.001   0.003   0.063  -0.009  -0.046  -1.321   1.030   0.795  -5.411  -0.670   1.424  -0.718  -0.756   4.885   1.009
 -0.013   0.009  -0.000  -0.178   0.077  -0.043   0.151  -1.087  -0.406  -0.661  -3.343   0.112   2.117   0.521   1.009   3.739
  0.037  -0.024   0.001   0.082  -0.054  -0.006  -0.484   0.907   0.338  -0.761   0.360   0.427  -0.908  -0.294   0.710  -0.451
 -0.020   0.013  -0.001  -0.004   0.005  -0.001   0.022  -0.105  -0.042  -0.004  -0.026  -0.030   0.089   0.021  -0.014   0.038
 total augmentation occupancy for first ion, spin component:           2
 -0.003   0.000  -0.000  -0.009  -0.000  -0.000   0.000  -0.002  -0.002   0.001  -0.004  -0.000   0.002   0.002  -0.001   0.003
  0.000  -0.002  -0.000  -0.000  -0.009  -0.000   0.002   0.003  -0.003  -0.001  -0.000  -0.002  -0.002   0.002   0.001   0.001
 -0.000  -0.000  -0.002  -0.000  -0.000  -0.009   0.004   0.002  -0.000  -0.003  -0.001  -0.004  -0.002   0.000   0.003   0.001
 -0.009  -0.000  -0.000   0.014  -0.001   0.001  -0.037  -0.038   0.028  -0.068  -0.046   0.029   0.037  -0.014   0.044   0.046
 -0.000  -0.009  -0.000  -0.001   0.013   0.002  -0.004   0.005   0.014   0.024   0.041  -0.002  -0.012  -0.008  -0.015  -0.032
 -0.000  -0.000  -0.009   0.001   0.002   0.014  -0.015  -0.009  -0.008   0.028   0.018   0.005   0.003   0.004  -0.017  -0.011
  0.000   0.002   0.004  -0.037  -0.004  -0.015   4.415  -1.064  -0.628   0.569  -0.721  -2.293   0.740   0.485  -0.483   0.488
 -0.002   0.003   0.002  -0.038   0.005  -0.009  -1.064   2.249  -0.353  -1.605  -2.204   0.738  -0.859   0.233   1.153   1.454
 -0.002  -0.003  -0.000   0.028   0.014  -0.008  -0.628  -0.353   4.169  -0.543   0.092   0.484   0.247  -2.095   0.411  -0.083
  0.001  -0.001  -0.003  -0.068   0.024   0.028   0.569  -1.605  -0.543   5.283  -0.474  -0.488   1.146   0.404  -2.998   0.263
 -0.004  -0.000  -0.001  -0.046   0.041   0.018  -0.721  -2.204   0.092  -0.474   1.559   0.478   1.442  -0.099   0.270  -0.336
 -0.000  -0.002  -0.004   0.029  -0.002   0.005  -2.293   0.738   0.484  -0.488   0.478   1.155  -0.531  -0.323   0.350  -0.342
  0.002  -0.002  -0.002   0.037  -0.012   0.003   0.740  -0.859   0.247   1.146   1.442  -0.531   0.113  -0.155  -0.794  -1.059
  0.002   0.002   0.000  -0.014  -0.008   0.004   0.485   0.233  -2.095   0.404  -0.099  -0.323  -0.155   1.016  -0.286   0.035
 -0.001   0.001   0.003   0.044  -0.015  -0.017  -0.483   1.153   0.411  -2.998   0.270   0.350  -0.794  -0.286   1.661  -0.198
  0.003   0.001   0.001   0.046  -0.032  -0.011   0.488   1.454  -0.083   0.263  -0.336  -0.342  -1.059   0.035  -0.198  -0.249
 -0.002   0.001   0.001   0.002   0.002  -0.002  -0.181   0.164   0.157  -0.284  -0.087   0.125  -0.119  -0.098   0.195   0.040
  0.001  -0.000  -0.000   0.000  -0.001   0.000  -0.014  -0.025  -0.028  -0.052   0.020   0.008   0.030   0.016   0.026   0.008


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.284   6.306   4.875  11.465
  2        0.226   6.206   4.917  11.350
  3        0.233   6.217   4.923  11.373
  4        0.222   6.201   4.917  11.340
  5        0.229   6.212   4.921  11.361
  6        0.223   6.201   4.917  11.342
  7        0.225   6.204   4.917  11.346
  8        0.222   6.201   4.918  11.340
  9        0.225   6.205   4.917  11.347
 10        0.226   6.205   4.917  11.348
 11        0.227   6.206   4.917  11.350
 12        0.226   6.206   4.917  11.349
 13        0.632   0.048   0.000   0.680
 14        0.633   0.048   0.000   0.680
 15        0.632   0.048   0.000   0.680
 16        0.633   0.048   0.000   0.680
 17        0.629   0.048   0.000   0.678
 18        0.633   0.048   0.000   0.680
 19        0.632   0.048   0.000   0.680
 20        0.632   0.048   0.000   0.680
 21        0.633   0.048   0.000   0.681
 22        0.633   0.048   0.000   0.680
 23        0.633   0.048   0.000   0.680
 24        0.633   0.048   0.000   0.680
 25        0.633   0.048   0.000   0.680
 26        0.633   0.048   0.000   0.680
 27        0.632   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        0.632   0.048   0.000   0.680
 31        0.632   0.048   0.000   0.680
 32        0.633   0.048   0.000   0.681
 33        0.633   0.048   0.000   0.680
 34        0.633   0.048   0.000   0.680
 35        0.633   0.048   0.000   0.680
 36        0.633   0.048   0.000   0.680
 37        0.618   0.119   0.000   0.737
 38        0.869   1.801   0.000   2.670
 39        0.867   1.796   0.000   2.663
 40        0.868   1.797   0.000   2.665
 41        0.867   1.796   0.000   2.663
 42        0.865   1.792   0.000   2.657
 43        0.867   1.797   0.000   2.664
 44        0.868   1.797   0.000   2.665
 45        0.868   1.798   0.000   2.666
 46        0.867   1.797   0.000   2.664
 47        0.865   1.791   0.000   2.655
 48        0.868   1.799   0.000   2.667
 49        0.867   1.794   0.000   2.661
 50        0.863   1.799   0.000   2.662
 51        0.863   1.799   0.000   2.662
 52        0.863   1.800   0.000   2.663
 53        0.862   1.796   0.000   2.659
 54        0.863   1.795   0.000   2.657
 55        0.863   1.799   0.000   2.662
 56        0.864   1.800   0.000   2.664
 57        0.862   1.797   0.000   2.659
 58        0.863   1.799   0.000   2.662
 59        0.862   1.795   0.000   2.657
 60        0.863   1.799   0.000   2.662
 61        0.862   1.797   0.000   2.659
 62        0.851   1.737   0.000   2.588
 63        0.852   1.739   0.000   2.591
 64        0.852   1.739   0.000   2.591
 65        0.851   1.736   0.000   2.587
 66        0.851   1.734   0.000   2.585
 67        0.852   1.738   0.000   2.590
 68        0.852   1.739   0.000   2.591
 69        0.851   1.736   0.000   2.587
 70        0.852   1.738   0.000   2.590
 71        0.851   1.735   0.000   2.586
 72        0.852   1.738   0.000   2.590
 73        0.851   1.737   0.000   2.588
 74        0.868   1.798   0.000   2.666
 75        0.868   1.797   0.000   2.665
 76        0.867   1.794   0.000   2.660
 77        0.868   1.798   0.000   2.667
 78        0.868   1.797   0.000   2.665
 79        0.867   1.795   0.000   2.663
 80        0.868   1.800   0.000   2.668
 81        0.867   1.794   0.000   2.661
 82        0.867   1.795   0.000   2.663
 83        0.867   1.797   0.000   2.664
 84        0.868   1.798   0.000   2.666
 85        0.868   1.798   0.000   2.666
 86        0.863   1.800   0.000   2.663
 87        0.863   1.799   0.000   2.663
 88        0.863   1.800   0.000   2.664
 89        0.863   1.799   0.000   2.663
 90        0.863   1.800   0.000   2.663
 91        0.863   1.798   0.000   2.661
 92        0.863   1.801   0.000   2.664
 93        0.864   1.801   0.000   2.665
 94        0.863   1.798   0.000   2.661
 95        0.863   1.799   0.000   2.661
 96        0.863   1.800   0.000   2.663
 97        0.863   1.800   0.000   2.664
 98        0.852   1.739   0.000   2.591
 99        0.852   1.739   0.000   2.590
100        0.852   1.738   0.000   2.590
101        0.852   1.738   0.000   2.590
102        0.852   1.739   0.000   2.592
103        0.852   1.738   0.000   2.589
104        0.852   1.738   0.000   2.590
105        0.852   1.741   0.000   2.593
106        0.851   1.737   0.000   2.589
107        0.852   1.738   0.000   2.589
108        0.852   1.739   0.000   2.591
109        0.852   1.739   0.000   2.592
110        1.249   2.568   0.000   3.817
111        1.258   2.566   0.000   3.824
112        1.259   2.573   0.000   3.832
113        1.258   2.566   0.000   3.824
114        1.259   2.573   0.000   3.832
115        1.258   2.567   0.000   3.825
116        1.250   2.614   0.000   3.865
117        1.250   2.606   0.000   3.856
118        1.250   2.611   0.000   3.861
119        1.250   2.612   0.000   3.862
120        1.245   2.616   0.000   3.861
121        1.250   2.611   0.000   3.861
122        1.251   2.617   0.000   3.867
123        1.250   2.605   0.000   3.855
124        1.246   2.613   0.000   3.859
125        1.250   2.611   0.000   3.861
126        1.249   2.610   0.000   3.859
127        1.250   2.606   0.000   3.856
128        1.258   2.566   0.000   3.824
129        1.258   2.567   0.000   3.826
130        1.258   2.567   0.000   3.825
131        1.258   2.567   0.000   3.824
132        1.258   2.569   0.000   3.827
133        1.258   2.567   0.000   3.825
134        1.250   2.611   0.000   3.861
135        1.250   2.611   0.000   3.860
136        1.250   2.605   0.000   3.855
137        1.250   2.612   0.000   3.862
138        1.249   2.610   0.000   3.859
139        1.250   2.606   0.000   3.856
140        1.250   2.611   0.000   3.861
141        1.250   2.611   0.000   3.861
142        1.250   2.609   0.000   3.859
143        1.250   2.606   0.000   3.856
144        1.250   2.612   0.000   3.862
145        1.250   2.612   0.000   3.861
146        1.598   3.540   0.000   5.138
147        1.596   3.542   0.000   5.138
148        1.598   3.540   0.000   5.138
149        1.596   3.542   0.000   5.138
150        1.596   3.542   0.000   5.138
151        1.596   3.542   0.000   5.138
152        1.596   3.542   0.000   5.138
153        1.596   3.542   0.000   5.138
154        1.596   3.541   0.000   5.138
155        1.596   3.542   0.000   5.138
156        1.596   3.541   0.000   5.137
157        1.596   3.542   0.000   5.138
158        1.560   3.587   0.000   5.147
159        1.560   3.583   0.000   5.143
160        1.560   3.586   0.000   5.146
161        1.560   3.583   0.000   5.142
162        1.560   3.583   0.000   5.143
163        1.560   3.585   0.000   5.145
164        1.560   3.586   0.000   5.146
165        1.560   3.587   0.000   5.147
166        1.560   3.585   0.000   5.145
167        1.560   3.586   0.000   5.146
168        1.560   3.589   0.000   5.149
169        1.560   3.586   0.000   5.146
170        1.572   3.501   0.000   5.073
------------------------------------------------
tot      165.065 386.322  58.972 610.359
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.026   0.023   3.456   3.505
  2        0.029   0.039   4.262   4.331
  3       -0.030  -0.039  -4.239  -4.308
  4       -0.028  -0.038  -4.275  -4.341
  5       -0.030  -0.039  -4.253  -4.322
  6       -0.028  -0.038  -4.273  -4.339
  7       -0.029  -0.039  -4.267  -4.335
  8       -0.028  -0.038  -4.276  -4.342
  9        0.029   0.039   4.262   4.330
 10        0.029   0.039   4.264   4.333
 11        0.029   0.039   4.258   4.327
 12        0.029   0.039   4.263   4.332
 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        0.009   0.001   0.000   0.010
 38       -0.001  -0.003   0.000  -0.004
 39       -0.000  -0.001   0.000  -0.002
 40        0.000   0.002   0.000   0.002
 41        0.000   0.002   0.000   0.002
 42       -0.000  -0.002   0.000  -0.003
 43        0.000   0.002   0.000   0.002
 44        0.000   0.001   0.000   0.001
 45        0.000   0.002   0.000   0.002
 46        0.000   0.002   0.000   0.002
 47       -0.000  -0.002   0.000  -0.002
 48       -0.001  -0.003   0.000  -0.004
 49       -0.000  -0.001   0.000  -0.002
 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  -0.001   0.000  -0.001
 54       -0.000   0.002   0.000   0.002
 55       -0.000   0.001   0.000   0.001
 56        0.000  -0.000   0.000  -0.000
 57        0.000  -0.001   0.000  -0.001
 58       -0.000   0.001   0.000   0.001
 59       -0.000   0.002   0.000   0.002
 60       -0.000  -0.001   0.000  -0.001
 61        0.000  -0.001   0.000  -0.001
 62        0.000   0.001   0.000   0.001
 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   0.001   0.000   0.002
 69        0.000   0.002   0.000   0.002
 70       -0.000  -0.002   0.000  -0.002
 71       -0.000  -0.002   0.000  -0.002
 72        0.000   0.002   0.000   0.002
 73        0.000   0.002   0.000   0.002
 74        0.000   0.002   0.000   0.002
 75        0.000   0.002   0.000   0.002
 76       -0.000  -0.001   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  -0.001
 80       -0.000  -0.002   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  -0.002
 84        0.000   0.002   0.000   0.002
 85        0.000   0.002   0.000   0.002
 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   0.001   0.000   0.001
 98       -0.000  -0.002   0.000  -0.002
 99       -0.000  -0.001   0.000  -0.002
100       -0.000  -0.001   0.000  -0.001
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  -0.001   0.000  -0.001
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       -0.000  -0.001   0.000  -0.002
110       -0.007  -0.035   0.000  -0.041
111        0.007  -0.001   0.000   0.007
112       -0.008  -0.001   0.000  -0.010
113       -0.007   0.004   0.000  -0.002
114       -0.009  -0.002   0.000  -0.010
115       -0.007   0.004   0.000  -0.003
116       -0.005  -0.010   0.000  -0.016
117       -0.004  -0.006   0.000  -0.010
118        0.003   0.005   0.000   0.008
119        0.002  -0.001   0.000   0.002
120       -0.002  -0.010   0.000  -0.012
121        0.003   0.005   0.000   0.008
122       -0.003  -0.005   0.000  -0.008
123       -0.004  -0.006   0.000  -0.009
124       -0.002  -0.007   0.000  -0.009
125        0.003   0.005   0.000   0.008
126       -0.005  -0.012   0.000  -0.017
127       -0.003  -0.006   0.000  -0.009
128       -0.007   0.003   0.000  -0.004
129       -0.007   0.003   0.000  -0.004
130        0.007  -0.003   0.000   0.004
131        0.007  -0.001   0.000   0.007
132        0.007  -0.003   0.000   0.004
133        0.007  -0.000   0.000   0.007
134        0.003   0.006   0.000   0.009
135        0.003   0.005   0.000   0.008
136       -0.003  -0.005   0.000  -0.009
137       -0.003  -0.005   0.000  -0.008
138       -0.003  -0.006   0.000  -0.009
139       -0.004  -0.007   0.000  -0.010
140        0.003   0.000   0.000   0.003
141        0.003   0.005   0.000   0.008
142       -0.003  -0.005   0.000  -0.008
143       -0.004  -0.007   0.000  -0.010
144        0.003   0.005   0.000   0.008
145        0.003   0.005   0.000   0.008
146        0.001   0.008   0.000   0.009
147        0.000   0.000   0.000   0.000
148        0.001   0.014   0.000   0.015
149        0.000   0.000   0.000   0.000
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   0.001   0.000   0.001
155        0.000   0.000   0.000   0.000
156        0.000  -0.000   0.000   0.000
157        0.000   0.001   0.000   0.001
158        0.000   0.003   0.000   0.003
159        0.000   0.003   0.000   0.003
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  -0.000   0.000  -0.000
164       -0.000  -0.002   0.000  -0.003
165       -0.000  -0.002   0.000  -0.003
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        0.000   0.000   0.000   0.000
170        0.003   0.057   0.000   0.060
------------------------------------------------
tot       -0.027  -0.013  -0.816  -0.855
 
    FORLOC:  cpu time    0.2842: real time    0.2845
    FORNL :  cpu time   49.3725: real time   49.3859
    STRESS:  cpu time   62.8921: real time   62.9105
    FORCOR:  cpu time    1.1845: real time    1.1858
    OFIELD:  cpu time    0.0025: real time    0.0025

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

         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)  -12.57208

 E6    (eV) :    -8.3968
 E8    (eV) :    -4.1753
 % E8        : 33.21
    FORVDW:  cpu time    1.0405: real time    1.0409

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   447.76604   447.76604   447.76604
  Ewald  110322.69508 -7356.34183 -6793.37410    64.47366  -119.73378   278.62104
  Hartree122718.92438 10136.34976 10807.77653    90.30511    -4.49818   232.64912
  E(xc)   -3575.26785 -3582.68472 -3583.08717    -0.19947    -0.39459     0.03130
  Local  ************-13179.59995-14428.84245  -164.76644   116.11227  -510.39307
  n-local  -572.47085  -537.52915  -540.26167     0.40592    -2.27088     0.91880
  augment  1048.60396  1037.48003  1040.88435    -0.27515     2.33520    -1.39750
  Kinetic 13012.83033 13037.59242 13052.34531     9.54568     7.44394    -1.77224
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -9.28428    -5.14232    -5.15622    -0.02202    -0.01665    -0.03237
  -------------------------------------------------------------------------------------
  Total       1.88086    -2.10972    -1.94937    -0.53272    -1.02267    -1.37491
  in kB       0.40664    -0.45612    -0.42145    -0.11517    -0.22110    -0.29725
  external pressure =       -0.16 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
 -----------------------------------------------------------------------------------------------
   -.925E+01 -.438E+03 0.263E+03   0.917E+01 0.442E+03 -.266E+03   0.720E-01 -.409E+01 0.248E+01
   0.304E+01 0.643E+03 -.371E+03   -.297E+01 -.640E+03 0.370E+03   -.670E-01 -.249E+01 0.143E+01
   -.521E+02 0.728E+03 0.401E+03   0.514E+02 -.725E+03 -.400E+03   0.675E+00 -.282E+01 -.106E+01
   0.247E+01 -.683E+03 -.382E+03   -.251E+01 0.680E+03 0.381E+03   0.307E-01 0.275E+01 0.150E+01
   0.466E+02 0.144E+02 -.833E+03   -.460E+02 -.141E+02 0.830E+03   -.616E+00 -.287E+00 0.330E+01
   -.344E+01 -.120E+01 0.777E+03   0.341E+01 0.115E+01 -.774E+03   0.263E-01 0.472E-01 -.313E+01
   -.397E+01 -.667E+03 0.385E+03   0.394E+01 0.665E+03 -.383E+03   0.383E-01 0.259E+01 -.148E+01
   -.125E+01 0.683E+03 -.393E+03   0.127E+01 -.680E+03 0.392E+03   -.145E-01 -.289E+01 0.168E+01
   0.160E+02 0.675E+03 0.378E+03   -.162E+02 -.673E+03 -.377E+03   0.263E+00 -.273E+01 -.152E+01
   -.448E+01 -.642E+03 -.381E+03   0.441E+01 0.640E+03 0.379E+03   0.672E-01 0.256E+01 0.156E+01
   -.197E+02 0.129E+02 -.775E+03   0.199E+02 -.127E+02 0.772E+03   -.235E+00 -.150E+00 0.307E+01
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   0.266E+03 -.109E+03 -.221E+03   -.307E+03 0.120E+03 0.240E+03   0.404E+02 -.112E+02 -.197E+02
   -.265E+03 0.136E+03 0.202E+03   0.306E+03 -.147E+03 -.221E+03   -.405E+02 0.112E+02 0.194E+02
   -.259E+03 0.121E+03 -.222E+03   0.299E+03 -.132E+03 0.242E+03   -.402E+02 0.116E+02 -.199E+02
   0.259E+03 -.140E+03 0.193E+03   -.300E+03 0.151E+03 -.212E+03   0.403E+02 -.112E+02 0.195E+02
   -.258E+03 -.238E+03 0.244E+02   0.299E+03 0.260E+03 -.245E+02   -.404E+02 -.225E+02 0.422E-01
   0.259E+03 0.253E+03 0.819E+01   -.299E+03 -.276E+03 -.792E+01   0.403E+02 0.230E+02 -.273E+00
   0.264E+03 -.120E+03 -.215E+03   -.305E+03 0.132E+03 0.234E+03   0.405E+02 -.113E+02 -.195E+02
   -.267E+03 0.125E+03 0.211E+03   0.307E+03 -.136E+03 -.230E+03   -.405E+02 0.113E+02 0.195E+02
   -.276E+03 0.103E+03 -.210E+03   0.317E+03 -.113E+03 0.228E+03   -.412E+02 0.104E+02 -.182E+02
   0.269E+03 -.125E+03 0.210E+03   -.309E+03 0.137E+03 -.229E+03   0.404E+02 -.114E+02 0.195E+02
   -.273E+03 -.236E+03 0.472E+01   0.314E+03 0.258E+03 -.489E+01   -.409E+02 -.218E+02 0.164E+00
   0.276E+03 0.235E+03 0.152E+02   -.318E+03 -.256E+03 -.153E+02   0.411E+02 0.212E+02 0.796E-01
   -.498E+02 -.706E+03 0.441E+03   0.820E+02 0.703E+03 -.460E+03   -.323E+02 0.315E+01 0.190E+02
 -----------------------------------------------------------------------------------------------
   0.259E+02 0.463E+01 -.207E+02   0.114E-12 0.136E-11 0.171E-12   -.259E+02 -.463E+01 0.207E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.77298      1.03314      5.92751        -0.010695      0.015798      0.015176
     -0.00446     10.46803     13.71451         0.003482     -0.003599     -0.003494
      5.52952     -1.05299      5.95796        -0.012467      0.000139     -0.003886
     -2.73450     12.43867     13.74651        -0.001139     -0.001680      0.002856
     -0.01752      0.01185      7.78493         0.000430     -0.000312      0.004247
      2.74082     11.40334     11.99922        -0.001542     -0.003928     -0.003671
     10.96529      0.98454      6.01655         0.007955      0.000548     -0.002634
      8.22810     10.37732     13.75913         0.000999      0.000185      0.002259
     13.71453     -0.99215      6.04485         0.005519      0.000405      0.003428
      5.47887     12.33766     13.72587         0.001064     -0.001063     -0.005435
      8.22635     -0.04402      7.70937         0.005893      0.007466     -0.008301
     10.97046     11.41143     12.07493        -0.001742      0.000767      0.002488
      4.99141     -4.20871      7.59643        -0.020003     -0.018633     -0.006068
     -2.18986     15.77788     12.06022        -0.007152     -0.011871      0.008340
     -0.54840      3.08163      9.79472        -0.001268      0.001474      0.001523
      3.24525      8.25555      9.96773         0.000967      0.004202     -0.000725
      2.28800      1.14467      2.40536         0.001578     -0.000013      0.003991
      0.52260     10.15132     17.40664        -0.000610      0.004977      0.004715
      6.00745     -1.20717      2.32507         0.014557     -0.005905     -0.007461
     -3.23947     12.61640     17.48427        -0.000314      0.002204     -0.001217
      3.21835      4.17370      7.68622        -0.007636     -0.003896      0.001350
     -0.54236      7.11637     12.12773        -0.001481      0.002814     -0.001177
      0.57683     -2.99254      9.75844        -0.001261      0.001855     -0.000809
      2.22996     14.52341      9.93563         0.001531      0.008025      0.003152
     13.18594     -4.31801      7.66192         0.000209      0.001413     -0.000524
      6.00640     15.67607     12.13180         0.000406      0.001537     -0.002779
      7.69041      3.00482      9.74341        -0.001500      0.004142     -0.005277
     11.49746      8.36486      9.97668        -0.001828      0.001917     -0.000042
     10.44490      1.23437      2.28500         0.001885      0.002675      0.008065
      8.75402     10.21444     17.48274         0.002659     -0.002232      0.004545
     14.25077     -1.20484      2.37936        -0.000447      0.005595     -0.004189
      4.94663     12.61229     17.42018         0.009063      0.000786     -0.016759
     11.48469      4.32524      7.65204        -0.000765      0.001528     -0.000263
      7.71292      7.07270     12.03146        -0.002251     -0.010233     -0.000666
      8.75215     -3.09283      9.77800         0.006076      0.002112      0.007560
     10.42492     14.44949      9.98591         0.001260     -0.003537      0.001759
      2.00040      3.11621      5.19383        -0.017321      0.015044      0.018553
      3.38274     -2.72441      7.74923        -0.002142      0.006400     -0.002505
     -0.60214     14.26834     11.91732        -0.000744     -0.008179      0.002465
     -3.35803      8.98051     11.35365        -0.001669      0.001066     -0.000375
      6.06599      2.35275      8.42384        -0.001735      0.000868     -0.002648
      0.68937      0.25953      3.61386         0.003463     -0.004663      0.000022
      2.11732     11.03784     16.18789         0.000331     -0.000856     -0.005110
     -0.57128     -0.39507      3.60434         0.001345     -0.000395     -0.000328
      3.35122     11.74029     16.18957         0.002469     -0.001942     -0.009054
     -2.12825      8.62512     11.96769        -0.002360      0.000723     -0.000508
      4.81043      2.67460      7.84171        -0.002072      0.000278      0.000586
      2.15864     -2.36706      8.36821        -0.000290     -0.001464      0.002203
      0.63182     13.91205     11.30919         0.001250     -0.004933      0.002878
      4.03379     -3.93704      8.03574        -0.016137     -0.014047     -0.002472
     -1.23520     15.48768     11.62636        -0.005546     -0.007435      0.008198
     -1.50272      3.32282      9.33112        -0.000825      0.000784      0.001672
      4.21095      8.02841     10.41505        -0.000273      0.000778     -0.001717
      1.32676      0.63557      2.41865         0.003759     -0.003179      0.001580
      1.47826     10.67103     17.38384         0.001769      0.003470     -0.002316
      6.96776     -0.69575      2.33739         0.014611     -0.009249     -0.005909
     -4.20267     12.11074     17.45858         0.001202      0.001495     -0.000682
     -1.49488      7.40350     11.68706        -0.001248      0.000981     -0.001096
      4.17824      3.90001      8.11643        -0.005063     -0.000957     -0.001840
      1.52936     -3.22424      9.28666         0.000924      0.006140      0.003256
      1.27554     14.76785     10.39788        -0.001187     -0.000392      0.005587
      3.40879     -4.77248      8.93946        -0.017966     -0.005840      0.000846
     -0.59462     16.32018     10.73020        -0.007958     -0.002701      0.011293
     -2.13658      4.51801      9.60512        -0.001417      0.001420      0.000758
      4.85007      6.83526     10.13452        -0.002092     -0.000367     -0.001782
      0.66796      0.32288      1.24273         0.004858     -0.000320     -0.000553
      2.11496     11.02476     18.55730         0.009455      0.008285     -0.004184
      7.60098     -0.34890      1.16187         0.017556      0.002348     -0.001395
     -4.83615     11.74885     18.63230         0.002005      0.001328     -0.000036
     -2.13208      6.56945     10.78951        -0.001452      0.001202     -0.001328
      4.83369      4.76045      8.97906        -0.006043      0.000883     -0.002648
      2.16777     -4.41981      9.55191        -0.008075      0.000317      0.008877
      0.64705     15.96762     10.12317        -0.010805     -0.001713      0.009809
     11.58888     -2.81988      7.80727         0.001251      0.002489      0.001624
      7.60271     14.17888     11.97726        -0.000267     -0.000220      0.000266
      4.85673      8.89710     11.31307         0.001895     -0.001527     -0.000668
     14.30759      2.46962      8.41751        -0.001677      0.000811      0.002246
      8.85200      0.37073      3.52545         0.004178     -0.006817     -0.003599
     10.35727     11.07629     16.25842         0.000976     -0.001282      0.001290
      7.61807     -0.33169      3.52702         0.006073     -0.007735      0.008008
     11.59866     11.76810     16.25839        -0.000175     -0.000099      0.000172
      6.10205      8.55528     11.90623         0.000196     -0.003620      0.001238
     13.07667      2.82213      7.80343        -0.000115      0.002114      0.001039
     10.35361     -2.47060      8.41334         0.000104      0.001049     -0.000995
      8.83417     13.82811     11.36389        -0.000104     -0.000688      0.001701
     12.22912     -4.03526      8.09584         0.002104      0.002078      0.001431
      6.96101     15.39485     11.69211         0.000249     -0.000015     -0.000905
      6.72209      3.23066      9.30158        -0.004425      0.001287      0.000826
     12.45017      8.12443     10.44372        -0.001949      0.001409     -0.001169
      9.48742      0.71913      2.32377         0.002413      0.003993      0.002498
      9.71716     10.72037     17.45746         0.001539     -0.001321      0.002159
     15.22122     -0.71366      2.40556         0.000434      0.002193     -0.002647
      3.99160     12.09267     17.38708         0.007016      0.002872     -0.011727
      6.74715      7.34287     11.60896        -0.001386     -0.005438      0.000761
     12.43871      4.04002      8.09082        -0.001478      0.002124      0.000681
      9.71169     -3.32723      9.32174         0.002135      0.000165      0.001708
      9.47030     14.68447     10.45183         0.001310     -0.001960      0.000173
     11.59316     -4.86851      8.99423         0.001164     -0.000701     -0.000509
      7.59200     16.22857     10.79029         0.002270     -0.000819     -0.001294
      6.09036      4.42902      9.56692        -0.006972     -0.001168     -0.000959
     13.07929      6.92499     10.17575        -0.000943      0.001141     -0.000555
      8.84625      0.34779      1.15855         0.009255      0.009078     -0.004441
     10.36070     11.06575     18.62988         0.003409      0.001485      0.000611
     15.85821     -0.34953      1.23644         0.003570      0.001347     -0.000617
      3.35830     11.72446     18.55626         0.009310      0.008837     -0.008951
      6.10516      6.49867     10.72360        -0.004298     -0.001899     -0.001607
     13.07355      4.87227      8.99236        -0.001225      0.001321      0.001360
     10.34950     -4.51945      9.60039         0.002582     -0.000335     -0.000336
      8.83318     15.87840     10.18027         0.001181     -0.001764     -0.001749
      2.75802     -0.77890      7.01389         0.006792      0.002609     -0.000137
      0.00782     12.31962     12.64185        -0.001940     -0.011432     -0.003645
      5.44502      0.71291      7.14939         0.003549      0.002736     -0.003952
     -2.73802     10.58165     12.67888        -0.002204     -0.001447      0.001879
      0.05469     -0.11952      5.66122        -0.000309     -0.005035      0.000288
      2.73306     11.40092     14.13955         0.002610     -0.006473     -0.007971
      3.71417     -1.70840      6.90429         0.004840     -0.001316      0.006069
     -0.95191     13.24357     12.75192        -0.001714     -0.012240     -0.001507
     12.75040     10.21754     11.82382        -0.001932      0.000264      0.000992
      6.42269      1.11564      7.96306         0.002858      0.005288     -0.007106
      1.04075      0.40187      4.93123         0.003127     -0.007405      0.002532
      1.77185     10.84070     14.88052         0.001658     -0.003273     -0.005786
      7.28277     -0.54419      4.83190         0.000636     -0.001215      0.002295
     -4.50771     11.97584     14.95051        -0.001039      0.000155      0.000687
      4.46275      1.60723      7.05413        -0.001170      0.000459     -0.000247
     -1.78141      9.65559     12.79597        -0.002156     -0.001061      0.000885
      1.80905     -1.13783      7.88901        -0.000406      0.003512     -0.006516
      0.97192     12.67666     11.78732        -0.000048     -0.006997     -0.001011
     10.97128     -0.87018      7.08647        -0.000739     -0.000268     -0.002124
      8.22338     12.22876     12.69413        -0.000858      0.000762      0.002503
     13.69681      0.87158      7.08668        -0.000771      0.002751      0.000694
      5.47959     10.49750     12.63757         0.001386     -0.002032     -0.001722
      8.24249      0.01143      5.57468         0.002220     -0.000345     -0.000177
     10.97287     11.42579     14.21086        -0.000652     -0.000844      0.001695
     11.93411     -1.79100      6.97764         0.001487      0.002215      0.000974
      7.26171     13.14955     12.80906        -0.001042      0.000639      0.000840
      4.50974     10.13047     11.79311         0.002440     -0.001198     -0.002831
     -1.79638      1.23584      7.94543        -0.002167      0.000482      0.002671
      9.20074      0.57481      4.83121         0.005698     -0.006296      0.002303
     10.00780     10.87370     14.95242         0.000422     -0.001846      0.001787
     -0.92806     -0.61183      4.90652         0.000075     -0.000298     -0.001666
      3.69574     11.95258     14.88484         0.002452     -0.005640     -0.010049
     12.73538      1.79398      6.96972         0.001241      0.003827     -0.000567
      6.44939      9.58366     12.73757         0.000182     -0.003139      0.001290
     10.00887     -1.23752      7.93814        -0.001561     -0.000389     -0.003693
      9.18180     12.59470     11.83725        -0.000600      0.000062      0.003126
      1.34630      2.00519      7.81599        -0.013786      0.003798      0.007300
      1.33733      9.40455     11.94239         0.000854     -0.005128     -0.006643
      4.12644     -0.19782      4.20468         0.009746     -0.004755     -0.004267
     -1.34165     11.49015     15.51314         0.003638     -0.003214     -0.001352
      6.91803     -2.14426      7.64638         0.002233      0.010463      0.019386
     12.31476     13.48084     12.03818        -0.000630     -0.001840      0.001856
      9.57459      2.00809      7.76549         0.013926      0.009191      0.001024
      9.63854      9.32963     12.06891        -0.001628      0.000938     -0.000354
     12.35576     -0.01655      4.24953         0.008658     -0.000246     -0.003235
      6.81867     11.30447     15.52161        -0.000023      0.001709     -0.001788
     15.05753     -2.01156      7.85449        -0.001585      0.000030     -0.003700
      4.13636     13.41073     11.96185        -0.001288     -0.004804     -0.006700
      1.55375     -5.27507     10.44019        -0.007509      0.002979      0.015890
      1.26568     16.82570      9.23517        -0.017122      0.000668      0.006806
     -1.52222      5.36682     10.50164        -0.000369      0.001473     -0.000780
      4.22716      5.96973      9.25612        -0.004508      0.001055     -0.003473
      1.27187      0.68893      0.05692         0.004181      0.002547     -0.000577
      1.50329     10.67746     19.74326         0.015807      0.011925     -0.000240
      9.73473     -5.37140     10.49353         0.003146     -0.000371      0.000344
      9.44893     16.73127      9.28955        -0.000014     -0.002952     -0.004427
      6.72729      5.30437     10.42182        -0.005767     -0.001094     -0.003550
     12.46027      6.07203      9.28592        -0.001422      0.001153      0.000178
      6.74661    -10.73612     19.73652         0.008797      0.014872     -0.007461
     12.46058     22.13905      0.05190         0.002904      0.003161     -0.000479
      2.79464      2.58568      4.99260        -0.022216      0.013646      0.006199
 -----------------------------------------------------------------------------------
    total drift:                               -0.000739     -0.002585      0.000040


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1277.52857696 eV

  energy  without entropy=    -1277.52857696  energy(sigma->0) =    -1277.52857696
 


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


    POTLOK:  cpu time    1.1251: real time    1.1255


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


 stress matrix after NEB project (eV)
      1.88086     -0.53272     -1.37491
     -0.53272     -2.10972     -1.02267
     -1.37491     -1.02267     -1.94937
  FORCES: max atom, RMS     0.029505    0.008972
  FORCE total and by dimension    0.116987    0.022216
  Stress total and by dimension    4.269500    2.109725
 writing wavefunctions
     LOOP+:  cpu time  314.4007: real time  314.8063
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.284   6.306   4.875  11.465
  2        0.226   6.206   4.917  11.350
  3        0.233   6.217   4.923  11.373
  4        0.222   6.201   4.917  11.340
  5        0.229   6.212   4.921  11.361
  6        0.223   6.201   4.917  11.342
  7        0.225   6.204   4.917  11.346
  8        0.222   6.201   4.918  11.340
  9        0.225   6.205   4.917  11.347
 10        0.226   6.205   4.917  11.348
 11        0.227   6.206   4.917  11.350
 12        0.226   6.206   4.917  11.349
 13        0.632   0.048   0.000   0.680
 14        0.633   0.048   0.000   0.680
 15        0.632   0.048   0.000   0.680
 16        0.633   0.048   0.000   0.680
 17        0.629   0.048   0.000   0.678
 18        0.633   0.048   0.000   0.680
 19        0.632   0.048   0.000   0.680
 20        0.632   0.048   0.000   0.680
 21        0.633   0.048   0.000   0.681
 22        0.633   0.048   0.000   0.680
 23        0.633   0.048   0.000   0.680
 24        0.633   0.048   0.000   0.680
 25        0.633   0.048   0.000   0.680
 26        0.633   0.048   0.000   0.680
 27        0.632   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        0.632   0.048   0.000   0.680
 31        0.632   0.048   0.000   0.680
 32        0.633   0.048   0.000   0.681
 33        0.633   0.048   0.000   0.680
 34        0.633   0.048   0.000   0.680
 35        0.633   0.048   0.000   0.680
 36        0.633   0.048   0.000   0.680
 37        0.618   0.119   0.000   0.737
 38        0.869   1.801   0.000   2.670
 39        0.867   1.796   0.000   2.663
 40        0.868   1.797   0.000   2.665
 41        0.867   1.796   0.000   2.663
 42        0.865   1.792   0.000   2.657
 43        0.867   1.797   0.000   2.664
 44        0.868   1.797   0.000   2.665
 45        0.868   1.798   0.000   2.666
 46        0.867   1.797   0.000   2.664
 47        0.865   1.791   0.000   2.655
 48        0.868   1.799   0.000   2.667
 49        0.867   1.794   0.000   2.661
 50        0.863   1.799   0.000   2.662
 51        0.863   1.799   0.000   2.662
 52        0.863   1.800   0.000   2.663
 53        0.862   1.796   0.000   2.659
 54        0.863   1.795   0.000   2.657
 55        0.863   1.799   0.000   2.662
 56        0.864   1.800   0.000   2.664
 57        0.862   1.797   0.000   2.659
 58        0.863   1.799   0.000   2.662
 59        0.862   1.795   0.000   2.657
 60        0.863   1.799   0.000   2.662
 61        0.862   1.797   0.000   2.659
 62        0.851   1.737   0.000   2.588
 63        0.852   1.739   0.000   2.591
 64        0.852   1.739   0.000   2.591
 65        0.851   1.736   0.000   2.587
 66        0.851   1.734   0.000   2.585
 67        0.852   1.738   0.000   2.590
 68        0.852   1.739   0.000   2.591
 69        0.851   1.736   0.000   2.587
 70        0.852   1.738   0.000   2.590
 71        0.851   1.735   0.000   2.586
 72        0.852   1.738   0.000   2.590
 73        0.851   1.737   0.000   2.588
 74        0.868   1.798   0.000   2.666
 75        0.868   1.797   0.000   2.665
 76        0.867   1.794   0.000   2.660
 77        0.868   1.798   0.000   2.667
 78        0.868   1.797   0.000   2.665
 79        0.867   1.795   0.000   2.663
 80        0.868   1.800   0.000   2.668
 81        0.867   1.794   0.000   2.661
 82        0.867   1.795   0.000   2.663
 83        0.867   1.797   0.000   2.664
 84        0.868   1.798   0.000   2.666
 85        0.868   1.798   0.000   2.666
 86        0.863   1.800   0.000   2.663
 87        0.863   1.799   0.000   2.663
 88        0.863   1.800   0.000   2.664
 89        0.863   1.799   0.000   2.663
 90        0.863   1.800   0.000   2.663
 91        0.863   1.798   0.000   2.661
 92        0.863   1.801   0.000   2.664
 93        0.864   1.801   0.000   2.665
 94        0.863   1.798   0.000   2.661
 95        0.863   1.799   0.000   2.661
 96        0.863   1.800   0.000   2.663
 97        0.863   1.800   0.000   2.664
 98        0.852   1.739   0.000   2.591
 99        0.852   1.739   0.000   2.590
100        0.852   1.738   0.000   2.590
101        0.852   1.738   0.000   2.590
102        0.852   1.739   0.000   2.592
103        0.852   1.738   0.000   2.589
104        0.852   1.738   0.000   2.590
105        0.852   1.741   0.000   2.593
106        0.851   1.737   0.000   2.589
107        0.852   1.738   0.000   2.589
108        0.852   1.739   0.000   2.591
109        0.852   1.739   0.000   2.592
110        1.249   2.568   0.000   3.817
111        1.258   2.566   0.000   3.824
112        1.259   2.573   0.000   3.832
113        1.258   2.566   0.000   3.824
114        1.259   2.573   0.000   3.832
115        1.258   2.567   0.000   3.825
116        1.250   2.614   0.000   3.865
117        1.250   2.606   0.000   3.856
118        1.250   2.611   0.000   3.861
119        1.250   2.612   0.000   3.862
120        1.245   2.616   0.000   3.861
121        1.250   2.611   0.000   3.861
122        1.251   2.617   0.000   3.867
123        1.250   2.605   0.000   3.855
124        1.246   2.613   0.000   3.859
125        1.250   2.611   0.000   3.861
126        1.249   2.610   0.000   3.859
127        1.250   2.606   0.000   3.856
128        1.258   2.566   0.000   3.824
129        1.258   2.567   0.000   3.826
130        1.258   2.567   0.000   3.825
131        1.258   2.567   0.000   3.824
132        1.258   2.569   0.000   3.827
133        1.258   2.567   0.000   3.825
134        1.250   2.611   0.000   3.861
135        1.250   2.611   0.000   3.860
136        1.250   2.605   0.000   3.855
137        1.250   2.612   0.000   3.862
138        1.249   2.610   0.000   3.859
139        1.250   2.606   0.000   3.856
140        1.250   2.611   0.000   3.861
141        1.250   2.611   0.000   3.861
142        1.250   2.609   0.000   3.859
143        1.250   2.606   0.000   3.856
144        1.250   2.612   0.000   3.862
145        1.250   2.612   0.000   3.861
146        1.598   3.540   0.000   5.138
147        1.596   3.542   0.000   5.138
148        1.598   3.540   0.000   5.138
149        1.596   3.542   0.000   5.138
150        1.596   3.542   0.000   5.138
151        1.596   3.542   0.000   5.138
152        1.596   3.542   0.000   5.138
153        1.596   3.542   0.000   5.138
154        1.596   3.541   0.000   5.138
155        1.596   3.542   0.000   5.138
156        1.596   3.541   0.000   5.137
157        1.596   3.542   0.000   5.138
158        1.560   3.587   0.000   5.147
159        1.560   3.583   0.000   5.143
160        1.560   3.586   0.000   5.146
161        1.560   3.583   0.000   5.142
162        1.560   3.583   0.000   5.143
163        1.560   3.585   0.000   5.145
164        1.560   3.586   0.000   5.146
165        1.560   3.587   0.000   5.147
166        1.560   3.585   0.000   5.145
167        1.560   3.586   0.000   5.146
168        1.560   3.589   0.000   5.149
169        1.560   3.586   0.000   5.146
170        1.572   3.501   0.000   5.073
------------------------------------------------
tot      165.065 386.322  58.972 610.359
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.026   0.023   3.456   3.505
  2        0.029   0.039   4.262   4.331
  3       -0.030  -0.039  -4.239  -4.308
  4       -0.028  -0.038  -4.275  -4.341
  5       -0.030  -0.039  -4.253  -4.322
  6       -0.028  -0.038  -4.273  -4.339
  7       -0.029  -0.039  -4.267  -4.335
  8       -0.028  -0.038  -4.276  -4.342
  9        0.029   0.039   4.262   4.330
 10        0.029   0.039   4.264   4.333
 11        0.029   0.039   4.258   4.327
 12        0.029   0.039   4.263   4.332
 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        0.009   0.001   0.000   0.010
 38       -0.001  -0.003   0.000  -0.004
 39       -0.000  -0.001   0.000  -0.002
 40        0.000   0.002   0.000   0.002
 41        0.000   0.002   0.000   0.002
 42       -0.000  -0.002   0.000  -0.003
 43        0.000   0.002   0.000   0.002
 44        0.000   0.001   0.000   0.001
 45        0.000   0.002   0.000   0.002
 46        0.000   0.002   0.000   0.002
 47       -0.000  -0.002   0.000  -0.002
 48       -0.001  -0.003   0.000  -0.004
 49       -0.000  -0.001   0.000  -0.002
 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  -0.001   0.000  -0.001
 54       -0.000   0.002   0.000   0.002
 55       -0.000   0.001   0.000   0.001
 56        0.000  -0.000   0.000  -0.000
 57        0.000  -0.001   0.000  -0.001
 58       -0.000   0.001   0.000   0.001
 59       -0.000   0.002   0.000   0.002
 60       -0.000  -0.001   0.000  -0.001
 61        0.000  -0.001   0.000  -0.001
 62        0.000   0.001   0.000   0.001
 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   0.001   0.000   0.002
 69        0.000   0.002   0.000   0.002
 70       -0.000  -0.002   0.000  -0.002
 71       -0.000  -0.002   0.000  -0.002
 72        0.000   0.002   0.000   0.002
 73        0.000   0.002   0.000   0.002
 74        0.000   0.002   0.000   0.002
 75        0.000   0.002   0.000   0.002
 76       -0.000  -0.001   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  -0.001
 80       -0.000  -0.002   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  -0.002
 84        0.000   0.002   0.000   0.002
 85        0.000   0.002   0.000   0.002
 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   0.001   0.000   0.001
 98       -0.000  -0.002   0.000  -0.002
 99       -0.000  -0.001   0.000  -0.002
100       -0.000  -0.001   0.000  -0.001
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  -0.001   0.000  -0.001
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       -0.000  -0.001   0.000  -0.002
110       -0.007  -0.035   0.000  -0.041
111        0.007  -0.001   0.000   0.007
112       -0.008  -0.001   0.000  -0.010
113       -0.007   0.004   0.000  -0.002
114       -0.009  -0.002   0.000  -0.010
115       -0.007   0.004   0.000  -0.003
116       -0.005  -0.010   0.000  -0.016
117       -0.004  -0.006   0.000  -0.010
118        0.003   0.005   0.000   0.008
119        0.002  -0.001   0.000   0.002
120       -0.002  -0.010   0.000  -0.012
121        0.003   0.005   0.000   0.008
122       -0.003  -0.005   0.000  -0.008
123       -0.004  -0.006   0.000  -0.009
124       -0.002  -0.007   0.000  -0.009
125        0.003   0.005   0.000   0.008
126       -0.005  -0.012   0.000  -0.017
127       -0.003  -0.006   0.000  -0.009
128       -0.007   0.003   0.000  -0.004
129       -0.007   0.003   0.000  -0.004
130        0.007  -0.003   0.000   0.004
131        0.007  -0.001   0.000   0.007
132        0.007  -0.003   0.000   0.004
133        0.007  -0.000   0.000   0.007
134        0.003   0.006   0.000   0.009
135        0.003   0.005   0.000   0.008
136       -0.003  -0.005   0.000  -0.009
137       -0.003  -0.005   0.000  -0.008
138       -0.003  -0.006   0.000  -0.009
139       -0.004  -0.007   0.000  -0.010
140        0.003   0.000   0.000   0.003
141        0.003   0.005   0.000   0.008
142       -0.003  -0.005   0.000  -0.008
143       -0.004  -0.007   0.000  -0.010
144        0.003   0.005   0.000   0.008
145        0.003   0.005   0.000   0.008
146        0.001   0.008   0.000   0.009
147        0.000   0.000   0.000   0.000
148        0.001   0.014   0.000   0.015
149        0.000   0.000   0.000   0.000
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   0.001   0.000   0.001
155        0.000   0.000   0.000   0.000
156        0.000  -0.000   0.000   0.000
157        0.000   0.001   0.000   0.001
158        0.000   0.003   0.000   0.003
159        0.000   0.003   0.000   0.003
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  -0.000   0.000  -0.000
164       -0.000  -0.002   0.000  -0.003
165       -0.000  -0.002   0.000  -0.003
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        0.000   0.000   0.000   0.000
170        0.003   0.057   0.000   0.060
------------------------------------------------
tot       -0.027  -0.013  -0.816  -0.855
 

 total amount of memory used by VASP on root node   414931. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      88782. 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):      495.831
                            User time (sec):      491.376
                          System time (sec):        4.455
                         Elapsed time (sec):      498.528
  
                   Maximum memory used (kb):      676328.
                   Average memory used (kb):           0.
  
                          Minor page faults:       145141
                          Major page faults:           10
                 Voluntary context switches:         7554
