 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.06.02  12:41:06
 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 Ni 02Aug2007                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Ni 02Aug2007                  
   VRHFIN =Ni:                                                                  
   LEXCH  = PE                                                                  
   EATOM  =  1077.6739 eV,   79.2068 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ni 02Aug2007                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   58.690; ZVAL   =   10.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.430; RWIGS  =    1.286    wigner-seitz radius (au A)           
   ENMAX  =  269.532; ENMIN  =  202.149 eV                                      
   RCLOC  =    1.201    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  544.565                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.357    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.390    radius for radial grids                                 
   RDEPT  =    1.838    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -8206.4253   2.0000                                         
     2  0  0.50      -976.1748   2.0000                                         
     2  1  1.50      -839.0571   6.0000                                         
     3  0  0.50      -105.9991   2.0000                                         
     3  1  1.50       -66.4603   6.0000                                         
     3  2  2.50        -4.6458   9.0000                                         
     4  0  0.50        -4.4926   1.0000                                         
     4  1  1.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -4.6457903     23  2.300                                             
     2     -6.0063729     23  2.300                                             
     0     -4.4925590     23  2.300                                             
     0      5.0102601     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     16.5183231     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=           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
  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  =           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 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 Ni 02Aug2007                  :
 energy of atom  1       EATOM=-1077.6739
 kinetic energy error for atom=    0.0030 (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 O 08Apr2002                   :
 energy of atom  4       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Ni  H  C  O                             
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

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


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


 ion  position               nearest neighbor table
   1  0.834  0.382  0.667-  84 1.98  78 1.99  74 2.01  80 2.03  72 2.18   2 2.99
   2  0.184  0.287  0.618-  79 1.97  72 2.01  78 2.04  85 2.04  73 2.12   1 2.99
   3  0.523  0.322  0.727-  90 1.70  73 1.99  80 2.02  86 2.04  74 2.31  79 2.42
   4  0.145  0.717  0.336-  81 1.96  87 1.99  83 2.04  77 2.07  75 2.17   6 2.96   5 3.06
   5  0.798  0.671  0.392-  82 1.86  75 1.91  88 1.96  76 2.04  81 2.39   4 3.06   6 3.06
   6  0.474  0.615  0.281-  83 1.91  89 1.94  76 1.96  77 2.01  82 2.40   4 2.96   5 3.06
   7  0.218  0.456  0.909-  41 1.09
   8  0.554  0.457  0.545-  42 1.09
   9  0.899  0.090  0.545-  43 1.09
  10  0.773  0.552  0.094-  44 1.09
  11  0.448  0.909  0.455-  45 1.09
  12  0.104  0.546  0.452-  46 1.09
  13  0.999  0.451  0.450-  53 1.09
  14  0.342  0.000  0.549-  54 1.09
  15  0.665  0.554  0.001-  55 1.09
  16  0.010  0.993  0.545-  56 1.09
  17  0.666  0.455  0.448-  57 1.09
  18  0.336  0.544  0.001-  58 1.09
  19  0.862  0.384  0.506-  59 1.09
  20  0.201  0.121  0.613-  60 1.09
  21  0.526  0.499  0.880-  61 1.09
  22  0.137  0.870  0.493-  62 1.09
  23  0.800  0.512  0.382-  63 1.09
  24  0.474  0.608  0.123-  64 1.09
  25  0.882  0.248  0.779-  71 1.10
  26  0.980  0.160  0.740-  71 1.10
  27  0.065  0.228  0.825-  71 1.10
  28  0.129  0.231  0.745-  71 1.10
  29  0.129  0.380  0.555-  72 1.34  59 1.42  36 1.43
  30  0.467  0.174  0.618-  73 1.34  60 1.41  37 1.43
  31  0.792  0.450  0.825-  74 1.33  61 1.42  35 1.43
  32  0.864  0.820  0.449-  75 1.35  62 1.42  39 1.43
  33  0.531  0.559  0.377-  76 1.36  63 1.41  40 1.43
  34  0.204  0.620  0.178-  77 1.35  64 1.42  38 1.44
  35  0.992  0.438  0.835-  41 1.40  31 1.43  65 1.48
  36  0.329  0.402  0.566-  42 1.41  29 1.43  66 1.48
  37  0.669  0.164  0.598-  43 1.41  30 1.43  67 1.48
  38  0.000  0.603  0.169-  44 1.40  34 1.44  68 1.49
  39  0.667  0.833  0.438-  45 1.40  32 1.43  69 1.47
  40  0.329  0.567  0.397-  46 1.41  33 1.43  70 1.48
  41  0.067  0.468  0.904-   7 1.09  47 1.40  35 1.40
  42  0.402  0.441  0.534-   8 1.09  48 1.40  36 1.41
  43  0.746  0.095  0.560-   9 1.09  49 1.40  37 1.41
  44  0.927  0.565  0.099-  10 1.09  50 1.40  38 1.40
  45  0.600  0.903  0.466-  11 1.09  51 1.40  39 1.40
  46  0.257  0.536  0.436-  12 1.09  52 1.40  40 1.41
  47  0.955  0.510  0.966-  41 1.40  55 1.42  50 1.47
  48  0.289  0.459  0.492-  42 1.40  53 1.41  52 1.48
  49  0.634  0.034  0.541-  43 1.40  54 1.41  51 1.47
  50  0.040  0.544  0.037-  44 1.40  58 1.41  47 1.47
  51  0.717  0.962  0.506-  45 1.40  56 1.41  49 1.47
  52  0.372  0.495  0.456-  46 1.40  57 1.41  48 1.48
  53  0.091  0.439  0.483-  13 1.09  59 1.38  48 1.41
  54  0.434  0.046  0.561-  14 1.09  60 1.38  49 1.41
  55  0.756  0.521  0.955-  15 1.09  61 1.38  47 1.42
  56  0.914  0.948  0.514-  16 1.09  62 1.39  51 1.41
  57  0.571  0.488  0.436-  17 1.09  63 1.38  52 1.41
  58  0.242  0.559  0.048-  18 1.09  64 1.38  50 1.41
  59  0.014  0.401  0.514-  19 1.09  53 1.38  29 1.42
  60  0.353  0.113  0.597-  20 1.09  54 1.38  30 1.41
  61  0.678  0.491  0.888-  21 1.09  55 1.38  31 1.42
  62  0.985  0.880  0.486-  22 1.09  56 1.39  32 1.42
  63  0.647  0.519  0.398-  23 1.09  57 1.38  33 1.41
  64  0.320  0.595  0.115-  24 1.09  58 1.38  34 1.42
  65  0.128  0.393  0.776-  86 1.26  78 1.30  35 1.48
  66  0.466  0.386  0.609-  84 1.28  79 1.28  36 1.48
  67  0.804  0.223  0.614-  85 1.27  80 1.30  37 1.48
  68  0.856  0.626  0.228-  81 1.28  89 1.29  38 1.49
  69  0.522  0.776  0.404-  87 1.28  82 1.29  39 1.47
  70  0.187  0.606  0.378-  88 1.27  83 1.30  40 1.48
  71  0.014  0.217  0.772-  28 1.10  27 1.10  26 1.10  25 1.10
  72  0.041  0.340  0.578-  29 1.34   2 2.01   1 2.18
  73  0.378  0.237  0.656-  30 1.34   3 1.99   2 2.12
  74  0.702  0.424  0.763-  31 1.33   1 2.01   3 2.31
  75  0.947  0.756  0.427-  32 1.35   5 1.91   4 2.17
  76  0.622  0.584  0.338-  33 1.36   6 1.96   5 2.04
  77  0.296  0.659  0.240-  34 1.35   6 2.01   4 2.07
  78  0.068  0.366  0.711-  65 1.30   1 1.99   2 2.04
  79  0.415  0.347  0.635-  66 1.28   2 1.97   3 2.42
  80  0.739  0.288  0.653-  67 1.30   3 2.02   1 2.03
  81  0.895  0.678  0.290-  68 1.28   4 1.96   5 2.39
  82  0.561  0.713  0.395-  69 1.29   5 1.86   6 2.40
  83  0.237  0.626  0.332-  70 1.30   6 1.91   4 2.04
  84  0.639  0.411  0.619-  66 1.28   1 1.98
  85  0.976  0.211  0.589-  67 1.27   2 2.04
  86  0.299  0.383  0.790-  65 1.26   3 2.04
  87  0.355  0.787  0.386-  69 1.28   4 1.99
  88  0.015  0.620  0.405-  70 1.27   5 1.96
  89  0.689  0.596  0.215-  68 1.29   6 1.94
  90  0.612  0.304  0.790-   3 1.70
 

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      3 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.250000  0.000000  0.000000      2.000000
  0.500000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.036393 -0.000028 -0.000328      2.000000
  0.072785 -0.000057 -0.000656      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      3   k-points in BZ     NKDIM =      3   number of bands    NBANDS=    240
   number of dos      NEDOS =    301   number of ions     NIONS =     90
   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=  16473
   dimension x,y,z NGX =    54 NGY =  162 NGZ =  160
   dimension x,y,z NGXF=   108 NGYF=  324 NGZF=  320
   support grid    NGXF=   108 NGYF=  324 NGZF=  320
   ions per type =               6  22  43  19
 NGX,Y,Z   is equivalent  to a cutoff of  13.07, 12.41, 12.34 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  26.14, 24.83, 24.67 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    51 NGY =  161 NGZ =  160
 SYSTEM =  unknown system                          
 POSCAR =  Ni  H  C  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.  12.77 40.34 40.09*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    250;   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
 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=  -0.108E-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 =  58.69  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =  10.00  1.00  4.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00
   NELECT =     368.0000    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 =  0.10E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      30.97       209.03
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.833571  1.575221  9.453883  0.694841
  Thomas-Fermi vector in A             =   1.946817
 
 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           56
 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 :     2787.69
      direct lattice vectors                 reciprocal lattice vectors
     6.869510000  0.000000000  0.000000000     0.145570790 -0.000113315 -0.001311814
     0.016886818 21.693793428  0.000000000     0.000000000  0.046096134  0.026414784
     0.160226308-10.719280388 18.706092365     0.000000000  0.000000000  0.053458519

  length of vectors
     6.869510000 21.693800000 21.560300000     0.145576745  0.053128094  0.053458519


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     2787.69
      direct lattice vectors                 reciprocal lattice vectors
     6.869510000  0.000000000  0.000000000     0.145570790 -0.000113315 -0.001311814
     0.016886818 21.693793428  0.000000000     0.000000000  0.046096134  0.026414784
     0.160226308-10.719280388 18.706092365     0.000000000  0.000000000  0.053458519

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.250
   0.03639270 -0.00002833 -0.00032795       0.500
   0.07278540 -0.00005666 -0.00065591       0.250
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.250
   0.25000000  0.00000000  0.00000000       0.500
   0.50000000  0.00000000  0.00000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.83424664  0.38224682  0.66661597
   0.18396259  0.28701462  0.61769127
   0.52341394  0.32212344  0.72692841
   0.14505119  0.71669852  0.33594135
   0.79757816  0.67052867  0.39248069
   0.47423372  0.61475180  0.28101219
   0.21774778  0.45608972  0.90863713
   0.55365372  0.45679024  0.54470756
   0.89939090  0.08967326  0.54523466
   0.77258105  0.55179145  0.09410891
   0.44813869  0.90904837  0.45539228
   0.10420298  0.54558286  0.45188219
   0.99889520  0.45065508  0.44985932
   0.34232418  0.00008749  0.54871856
   0.66450221  0.55394416  0.00137976
   0.01040581  0.99298938  0.54453436
   0.66571502  0.45542153  0.44813742
   0.33603808  0.54404734  0.00134715
   0.86234365  0.38448177  0.50602819
   0.20059673  0.12108447  0.61303290
   0.52594358  0.49935714  0.87977273
   0.13687796  0.87048286  0.49321365
   0.80002645  0.51213239  0.38215945
   0.47438371  0.60765637  0.12285730
   0.88243022  0.24824413  0.77874041
   0.97983782  0.16019608  0.73969805
   0.06499786  0.22816756  0.82466823
   0.12892558  0.23063831  0.74531868
   0.12875453  0.38028969  0.55482512
   0.46737706  0.17426107  0.61785058
   0.79195485  0.44965365  0.82492696
   0.86445650  0.81982102  0.44894785
   0.53058071  0.55877722  0.37680772
   0.20435339  0.61970788  0.17779502
   0.99224711  0.43826608  0.83486704
   0.32856007  0.40208015  0.56590868
   0.66940914  0.16413930  0.59806291
   0.00044470  0.60261071  0.16850499
   0.66653071  0.83263198  0.43844325
   0.32894191  0.56748479  0.39704605
   0.06659094  0.46843486  0.90417441
   0.40183505  0.44061078  0.53417944
   0.74602634  0.09478582  0.56035701
   0.92676365  0.56479143  0.09886191
   0.59953302  0.90264003  0.46589848
   0.25724792  0.53616166  0.43625039
   0.95456341  0.51032440  0.96563032
   0.28916991  0.45900131  0.49207498
   0.63354995  0.03438163  0.54130760
   0.04036528  0.54375318  0.03724776
   0.71650422  0.96195408  0.50567696
   0.37225265  0.49539619  0.45561199
   0.09138893  0.43862996  0.48341470
   0.43401248  0.04558298  0.56062698
   0.75644545  0.52062202  0.95514123
   0.91350879  0.94842738  0.51356317
   0.57100266  0.48805487  0.43563294
   0.24160352  0.55883172  0.04752837
   0.01398104  0.40116398  0.51397747
   0.35343286  0.11286517  0.59705254
   0.67835276  0.49127923  0.88763702
   0.98536771  0.87996264  0.48579360
   0.64715504  0.51893188  0.39805481
   0.32007358  0.59477839  0.11513361
   0.12844541  0.39334428  0.77584403
   0.46602337  0.38614246  0.60887062
   0.80389712  0.22324001  0.61363751
   0.85552800  0.62635551  0.22783219
   0.52225526  0.77562234  0.40426883
   0.18654945  0.60648772  0.37843393
   0.01449199  0.21686502  0.77193942
   0.04119536  0.34020156  0.57782725
   0.37758056  0.23709820  0.65565217
   0.70189691  0.42443768  0.76276326
   0.94689648  0.75560281  0.42692989
   0.62236982  0.58403400  0.33809573
   0.29556409  0.65904583  0.24041205
   0.06791556  0.36582569  0.71065564
   0.41464029  0.34692748  0.63526309
   0.73902356  0.28775612  0.65264566
   0.89470417  0.67841079  0.28986866
   0.56121513  0.71344532  0.39487403
   0.23672059  0.62554202  0.33204369
   0.63924348  0.41104182  0.61874547
   0.97629663  0.21089812  0.58872424
   0.29895299  0.38293494  0.79033770
   0.35475971  0.78720468  0.38633617
   0.01536233  0.61971889  0.40507231
   0.68857923  0.59579920  0.21473966
   0.61207836  0.30443064  0.78976249
 
 position of ions in cartesian coordinates  (Angst):
   5.84413000  1.14674000 12.46978000
   1.36755000 -0.39477000 11.55459000
   3.71751000 -0.80407000 13.59799000
   1.06236000 11.94686000  6.28415000
   5.55318000 10.33920000  7.34178000
   3.31316000 10.32405000  5.25664000
   1.64911000  0.15438000 16.99705000
   3.89832000  4.07064000 10.18935000
   6.26725000 -3.89917000 10.19921000
   5.33165000 10.96167000  1.76041000
   3.16681000 14.83923000  8.51861000
   0.79744000  6.99191000  8.45295000
   6.94161000  4.95425000  8.41511000
   2.43952000 -5.87997000 10.26438000
   4.57438000 12.00236000  0.02581000
   0.17550000 15.70469000 10.18611000
   4.65263000  5.07611000  8.38290000
   2.31782000 11.78801000  0.02520000
   6.01145000  2.91661000  9.46581000
   1.47827000 -3.94449000 11.46745000
   3.76237000  1.40242000 16.45711000
   1.03401000 13.59718000  9.22610000
   5.56567000  7.01362000  7.14871000
   3.28873000 11.86543000  2.29818000
   6.19083000 -2.96218000 14.56719000
   6.85223000 -4.45377000 13.83686000
   0.58249000 -3.89003000 15.42632000
   1.00897000 -2.98586000 13.94200000
   0.97980000  2.30260000 10.37861000
   3.31259000 -2.84253000 11.55757000
   5.58011000  0.91207000 15.43116000
   6.02417000 12.97263000  8.39806000
   3.71464000  8.08289000  7.04860000
   1.44276000 11.53798000  3.32585000
   6.95742000  0.55848000 15.61710000
   2.35451000  2.65651000 10.58594000
   4.69711000 -2.85000000 11.18742000
   0.04023000 11.26666000  3.15207000
   4.66305000 13.36315000  8.20156000
   2.33287000  8.05485000  7.42718000
   0.61023000  0.47003000 16.91357000
   2.85344000  3.83250000  9.99241000
   5.21622000 -3.95036000 10.48209000
   6.39179000 11.19274000  1.84932000
   4.20839000 14.58759000  8.71514000
   1.84612000  6.95509000  8.16054000
   6.72072000  0.72001000 18.06317000
   2.07305000  4.68279000  9.20480000
   4.43949000 -5.05656000 10.12575000
   0.29244000 11.39680000  0.69676000
   5.01930000 15.44794000  9.45924000
   2.63856000  5.86319000  8.52272000
   0.71266000  4.33369000  9.04280000
   3.07205000 -5.02065000 10.48714000
   5.35824000  1.05584000 17.86696000
   6.37366000 15.06996000  9.60676000
   4.00055000  5.91809000  8.14899000
   1.67675000 11.61371000  0.88907000
   0.18517000  3.19330000  9.61451000
   2.52548000 -3.95150000 11.16852000
   4.81047000  1.14288000 16.60422000
   6.86169000 13.88237000  9.08730000
   4.51818000  6.99074000  7.44605000
   2.22724000 11.66885000  2.15370000
   1.01331000  0.21664000 14.51301000
   3.30543000  1.85024000 11.38959000
   5.62447000 -1.73483000 11.47876000
   5.92414000 11.14583000  4.26185000
   3.66551000 12.49272000  7.56229000
   1.35238000  9.10048000  7.07902000
   0.22690000 -3.57001000 14.43997000
   0.38132000  1.18637000 10.80889000
   2.70285000 -1.88456000 12.26469000
   4.95107000  1.03139000 14.26832000
   6.58588000 11.81551000  7.98619000
   4.33941000  9.04577000  6.32445000
   2.08003000 11.72016000  4.49717000
   0.58659000  0.31843000 13.29359000
   2.95602000  0.71661000 11.88329000
   5.18616000 -0.75337000 12.20845000
   6.20408000 11.61012000  5.42231000
   3.93059000 11.24457000  7.38655000
   1.68992000 10.01111000  6.21124000
   4.49737000  2.28455000 11.57431000
   6.80457000 -1.73552000 11.01273000
   2.18676000 -0.16454000 14.78413000
   2.51222000 12.93621000  7.22684000
   0.18090000  9.10197000  7.57732000
   4.77467000 10.62329000  4.01694000
   4.33636000 -1.86143000 14.77337000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   75077
 k-point  2 :   0.2500 0.0000 0.0000  plane waves:   75031
 k-point  3 :   0.5000 0.0000 0.0000  plane waves:   75096

 maximum and minimum number of plane-waves per node :      7549     7464

 maximum number of plane-waves:     75096
 maximum index in each direction: 
   IXMAX=   12   IYMAX=   40   IZMAX=   40
   IXMIN=  -13   IYMIN=  -40   IZMIN=  -40

 NGX is ok and might be reduce to  52
 NGY is ok and might be reduce to 162
 WARNING: aliasing errors must be expected set NGZ to 162 to avoid them
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings

 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   149870. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      23823. kBytes
   fftplans  :      10756. kBytes
   grid      :      32482. kBytes
   one-center:        279. kBytes
   wavefun   :      52530. kBytes
 
     INWAV:  cpu time    6.0360: real time    6.0422
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 25   NGY = 81   NGZ = 81
  (NGX  =108   NGY  =324   NGZ  =320)
  gives a total of 164025 points

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


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


 Maximum index for augmentation-charges          721 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.126
 Maximum number of real-space cells 5x 2x 2
 Maximum number of reciprocal cells 2x 4x 4

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0043: real time    0.0050


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


    POTLOK:  cpu time    0.4100: real time    0.4119
    SETDIJ:  cpu time    0.0346: real time    0.0388
    TRIAL :  cpu time    6.8127: real time    6.8572
    CORREC:  cpu time    2.3449: real time    2.3483
    CHARGE:  cpu time    0.4866: real time    0.4867
    --------------------------------------------
      LOOP:  cpu time   10.1076: real time   10.1620

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6241529E+03  (-0.9099399E-08)
 number of electron     368.0000017 magnetization      10.0000003
 augmentation part       53.9378659 magnetization       6.3527948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       222.13042348
  Ewald energy   TEWEN  =     44815.18052790
  -Hartree energ DENC   =    -63928.33596201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1372.78644810
  PAW double counting   =     33808.41031167   -34291.15915861
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3906.10851955
  atomic energy  EATOM  =     21282.94303211
  ---------------------------------------------------
  free energy    TOTEN  =      -624.15289691 eV

  energy without entropy =     -624.15289691  energy(sigma->0) =     -624.15289691


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




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


    POTLOK:  cpu time    0.4052: real time    0.4054
    SETDIJ:  cpu time    0.0155: real time    0.0155
    TRIAL :  cpu time    6.8163: real time    6.8193
    CORREC:  cpu time    2.3322: real time    2.3329
    CHARGE:  cpu time    0.4908: real time    0.4908
    --------------------------------------------
      LOOP:  cpu time   10.0611: real time   10.0654

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1931767E-08  (-0.5811341E-08)
 number of electron     368.0000017 magnetization      10.0000003
 augmentation part       53.9378701 magnetization       6.3527956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       222.13042348
  Ewald energy   TEWEN  =     44815.18052790
  -Hartree energ DENC   =    -63928.33657953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1372.78646148
  PAW double counting   =     33808.41671906   -34291.16573117
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3906.10775024
  atomic energy  EATOM  =     21282.94303211
  ---------------------------------------------------
  free energy    TOTEN  =      -624.15289691 eV

  energy without entropy =     -624.15289691  energy(sigma->0) =     -624.15289691


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


  average scaling for gradient   1.0260


 average (electrostatic) potential at core
  the test charge radii are     0.9791  0.5201  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -94.7689       2 -94.7577       3 -95.7814       4 -94.7687       5 -94.1093
       6 -94.1708       7 -40.4606       8 -40.4073       9 -40.4847      10 -40.5943
      11 -40.5274      12 -40.6236      13 -40.6280      14 -40.6403      15 -40.6869
      16 -40.6620      17 -40.7277      18 -40.7206      19 -40.3432      20 -40.4026
      21 -40.4165      22 -40.4833      23 -40.6032      24 -40.5658      25 -39.0046
      26 -39.1779      27 -39.1033      28 -39.1039      29 -58.6480      30 -58.7441
      31 -58.7225      32 -58.8137      33 -58.9471      34 -58.8917      35 -57.5638
      36 -57.4593      37 -57.5709      38 -57.7466      39 -57.6153      40 -57.8396
      41 -57.3114      42 -57.2215      43 -57.2957      44 -57.4035      45 -57.3111
      46 -57.4271      47 -57.4971      48 -57.3424      49 -57.4147      50 -57.5643
      51 -57.4377      52 -57.5312      53 -57.2674      54 -57.3065      55 -57.3500
      56 -57.3590      57 -57.4429      58 -57.4081      59 -57.0135      60 -57.0921
      61 -57.1229      62 -57.1863      63 -57.2958      64 -57.2499      65 -60.3013
      66 -60.0902      67 -60.3266      68 -60.2851      69 -60.2266      70 -60.6126
      71 -55.4763      72 -78.7519      73 -78.9640      74 -78.8531      75 -79.2489
      76 -79.4430      77 -79.2030      78 -79.5813      79 -79.0430      80 -79.5640
      81 -79.2010      82 -79.4360      83 -80.0388      84 -78.8141      85 -78.9894
      86 -78.9211      87 -78.9903      88 -79.3999      89 -79.1280      90 -78.6148
 
 
 
 E-fermi :  -3.0327     XC(G=0):  -3.4794     alpha+bet : -2.6597


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.0826      1.00000
      2     -25.8054      1.00000
      3     -25.6815      1.00000
      4     -25.6792      1.00000
      5     -25.5752      1.00000
      6     -25.4269      1.00000
      7     -24.1005      1.00000
      8     -24.0493      1.00000
      9     -23.9995      1.00000
     10     -23.9804      1.00000
     11     -23.9266      1.00000
     12     -23.7638      1.00000
     13     -23.6778      1.00000
     14     -23.4219      1.00000
     15     -23.3954      1.00000
     16     -23.2446      1.00000
     17     -23.2316      1.00000
     18     -23.0320      1.00000
     19     -21.5249      1.00000
     20     -20.0652      1.00000
     21     -20.0333      1.00000
     22     -20.0068      1.00000
     23     -19.4061      1.00000
     24     -19.3795      1.00000
     25     -19.3604      1.00000
     26     -17.6874      1.00000
     27     -17.6222      1.00000
     28     -17.6016      1.00000
     29     -17.3953      1.00000
     30     -17.3782      1.00000
     31     -17.3632      1.00000
     32     -17.1113      1.00000
     33     -17.0795      1.00000
     34     -17.0520      1.00000
     35     -15.9628      1.00000
     36     -15.8807      1.00000
     37     -15.8624      1.00000
     38     -14.6601      1.00000
     39     -14.5607      1.00000
     40     -14.5374      1.00000
     41     -14.4788      1.00000
     42     -14.1700      1.00000
     43     -14.1504      1.00000
     44     -14.1144      1.00000
     45     -13.7061      1.00000
     46     -13.5536      1.00000
     47     -13.5408      1.00000
     48     -13.2383      1.00000
     49     -13.2103      1.00000
     50     -13.1821      1.00000
     51     -12.8449      1.00000
     52     -12.7145      1.00000
     53     -12.5389      1.00000
     54     -12.4257      1.00000
     55     -12.3219      1.00000
     56     -12.1185      1.00000
     57     -11.8878      1.00000
     58     -11.7530      1.00000
     59     -11.6477      1.00000
     60     -11.3038      1.00000
     61     -11.2239      1.00000
     62     -11.0427      1.00000
     63     -10.9996      1.00000
     64     -10.8947      1.00000
     65     -10.8608      1.00000
     66     -10.7606      1.00000
     67     -10.7422      1.00000
     68     -10.6997      1.00000
     69     -10.6352      1.00000
     70     -10.5940      1.00000
     71     -10.5073      1.00000
     72     -10.2869      1.00000
     73     -10.2428      1.00000
     74     -10.1754      1.00000
     75     -10.1281      1.00000
     76     -10.0760      1.00000
     77     -10.0731      1.00000
     78      -9.9533      1.00000
     79      -9.9039      1.00000
     80      -9.8159      1.00000
     81      -9.7420      1.00000
     82      -9.6945      1.00000
     83      -9.5735      1.00000
     84      -9.5197      1.00000
     85      -9.4698      1.00000
     86      -9.4119      1.00000
     87      -9.3682      1.00000
     88      -9.2812      1.00000
     89      -9.2485      1.00000
     90      -8.8344      1.00000
     91      -8.7735      1.00000
     92      -8.7485      1.00000
     93      -8.7216      1.00000
     94      -8.6844      1.00000
     95      -8.6633      1.00000
     96      -8.6530      1.00000
     97      -8.6144      1.00000
     98      -8.5974      1.00000
     99      -8.5905      1.00000
    100      -8.5643      1.00000
    101      -8.4485      1.00000
    102      -8.4185      1.00000
    103      -8.2270      1.00000
    104      -8.2148      1.00000
    105      -8.1975      1.00000
    106      -7.9713      1.00000
    107      -7.9556      1.00000
    108      -7.8589      1.00000
    109      -7.7772      1.00000
    110      -7.7447      1.00000
    111      -7.7245      1.00000
    112      -7.6454      1.00000
    113      -7.6001      1.00000
    114      -7.5433      1.00000
    115      -7.5094      1.00000
    116      -7.4083      1.00000
    117      -7.3568      1.00000
    118      -7.3236      1.00000
    119      -7.3177      1.00000
    120      -7.1627      1.00000
    121      -7.1089      1.00000
    122      -7.0129      1.00000
    123      -6.9683      1.00000
    124      -6.9501      1.00000
    125      -6.9027      1.00000
    126      -6.8790      1.00000
    127      -6.8282      1.00000
    128      -6.8064      1.00000
    129      -6.7550      1.00000
    130      -6.6970      1.00000
    131      -6.6423      1.00000
    132      -6.5983      1.00000
    133      -6.5668      1.00000
    134      -6.4984      1.00000
    135      -6.4550      1.00000
    136      -6.4383      1.00000
    137      -6.3314      1.00000
    138      -6.2222      1.00000
    139      -6.1335      1.00000
    140      -6.0966      1.00000
    141      -6.0710      1.00000
    142      -6.0634      1.00000
    143      -5.9836      1.00000
    144      -5.8879      1.00000
    145      -5.8273      1.00000
    146      -5.7784      1.00000
    147      -5.7662      1.00000
    148      -5.6985      1.00000
    149      -5.5069      1.00000
    150      -5.4119      1.00000
    151      -5.3059      1.00000
    152      -5.2285      1.00000
    153      -5.1835      1.00000
    154      -5.1213      1.00000
    155      -5.0840      1.00000
    156      -5.0781      1.00000
    157      -5.0738      1.00000
    158      -5.0099      1.00000
    159      -4.9723      1.00000
    160      -4.9310      1.00000
    161      -4.9050      1.00000
    162      -4.8670      1.00000
    163      -4.8411      1.00000
    164      -4.8216      1.00000
    165      -4.8049      1.00000
    166      -4.7697      1.00000
    167      -4.7100      1.00000
    168      -4.6789      1.00000
    169      -4.6440      1.00000
    170      -4.5924      1.00000
    171      -4.4884      1.00000
    172      -4.4734      1.00000
    173      -4.3994      1.00000
    174      -4.2484      1.00000
    175      -4.1178      1.00000
    176      -4.0132      1.00000
    177      -3.9543      1.00000
    178      -3.8439      1.00000
    179      -3.8048      1.00000
    180      -3.7693      1.00000
    181      -3.6771      1.00000
    182      -3.6305      1.00000
    183      -3.5938      1.00000
    184      -3.4814      1.00000
    185      -3.3687      1.00000
    186      -3.3559      1.00000
    187      -3.2506      1.00000
    188      -3.2245      1.00000
    189      -3.0782      1.00000
    190      -2.4383      0.00000
    191      -2.2525      0.00000
    192      -0.8536      0.00000
    193      -0.6925      0.00000
    194      -0.6786      0.00000
    195      -0.5715      0.00000
    196      -0.5470      0.00000
    197      -0.5041      0.00000
    198      -0.0720      0.00000
    199      -0.0249      0.00000
    200      -0.0070      0.00000
    201       0.8152      0.00000
    202       0.8196      0.00000
    203       0.8513      0.00000
    204       0.9604      0.00000
    205       1.1070      0.00000
    206       1.3771      0.00000
    207       1.4340      0.00000
    208       1.4678      0.00000
    209       1.5219      0.00000
    210       1.5562      0.00000
    211       1.6487      0.00000
    212       1.7047      0.00000
    213       1.8605      0.00000
    214       1.9212      0.00000
    215       2.1102      0.00000
    216       2.2733      0.00000
    217       2.3361      0.00000
    218       2.3469      0.00000
    219       2.3874      0.00000
    220       2.4448      0.00000
    221       2.4898      0.00000
    222       2.5637      0.00000
    223       2.7222      0.00000
    224       2.7982      0.00000
    225       2.8366      0.00000
    226       2.8626      0.00000
    227       2.9518      0.00000
    228       3.1488      0.00000
    229       3.1828      0.00000
    230       3.2504      0.00000
    231       3.3775      0.00000
    232       3.3827      0.00000
    233       3.4407      0.00000
    234       3.5594      0.00000
    235       3.6117      0.00000
    236       3.7268      0.00000
    237       3.7575      0.00000
    238       3.8265      0.00000
    239       3.8441      0.00000
    240       3.8776      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.0759      1.00000
      2     -25.7904      1.00000
      3     -25.6900      1.00000
      4     -25.6787      1.00000
      5     -25.5772      1.00000
      6     -25.4288      1.00000
      7     -24.1320      1.00000
      8     -24.0520      1.00000
      9     -23.9987      1.00000
     10     -23.9964      1.00000
     11     -23.9376      1.00000
     12     -23.7700      1.00000
     13     -23.6664      1.00000
     14     -23.4171      1.00000
     15     -23.3810      1.00000
     16     -23.2404      1.00000
     17     -23.2196      1.00000
     18     -23.0228      1.00000
     19     -21.5250      1.00000
     20     -20.0573      1.00000
     21     -20.0271      1.00000
     22     -20.0013      1.00000
     23     -19.4025      1.00000
     24     -19.3794      1.00000
     25     -19.3621      1.00000
     26     -17.6731      1.00000
     27     -17.6198      1.00000
     28     -17.6001      1.00000
     29     -17.4215      1.00000
     30     -17.3941      1.00000
     31     -17.3813      1.00000
     32     -17.1101      1.00000
     33     -17.0798      1.00000
     34     -17.0533      1.00000
     35     -15.9556      1.00000
     36     -15.8958      1.00000
     37     -15.8693      1.00000
     38     -14.6673      1.00000
     39     -14.5693      1.00000
     40     -14.5541      1.00000
     41     -14.4785      1.00000
     42     -14.1492      1.00000
     43     -14.1144      1.00000
     44     -14.0900      1.00000
     45     -13.6736      1.00000
     46     -13.5584      1.00000
     47     -13.4939      1.00000
     48     -13.2459      1.00000
     49     -13.2168      1.00000
     50     -13.1876      1.00000
     51     -12.8427      1.00000
     52     -12.6864      1.00000
     53     -12.5879      1.00000
     54     -12.4677      1.00000
     55     -12.3254      1.00000
     56     -12.1772      1.00000
     57     -11.8407      1.00000
     58     -11.7014      1.00000
     59     -11.5948      1.00000
     60     -11.3000      1.00000
     61     -11.2078      1.00000
     62     -11.0540      1.00000
     63     -11.0074      1.00000
     64     -10.9002      1.00000
     65     -10.8467      1.00000
     66     -10.8230      1.00000
     67     -10.7551      1.00000
     68     -10.6829      1.00000
     69     -10.5610      1.00000
     70     -10.5159      1.00000
     71     -10.4895      1.00000
     72     -10.3351      1.00000
     73     -10.3047      1.00000
     74     -10.1644      1.00000
     75     -10.1164      1.00000
     76     -10.0757      1.00000
     77     -10.0047      1.00000
     78      -9.9193      1.00000
     79      -9.8367      1.00000
     80      -9.8090      1.00000
     81      -9.6956      1.00000
     82      -9.6523      1.00000
     83      -9.5525      1.00000
     84      -9.5172      1.00000
     85      -9.4882      1.00000
     86      -9.3816      1.00000
     87      -9.3666      1.00000
     88      -9.3281      1.00000
     89      -9.2762      1.00000
     90      -8.9783      1.00000
     91      -8.9218      1.00000
     92      -8.8729      1.00000
     93      -8.8535      1.00000
     94      -8.8266      1.00000
     95      -8.7842      1.00000
     96      -8.7299      1.00000
     97      -8.7213      1.00000
     98      -8.6192      1.00000
     99      -8.5641      1.00000
    100      -8.5353      1.00000
    101      -8.4954      1.00000
    102      -8.3896      1.00000
    103      -8.2525      1.00000
    104      -8.2120      1.00000
    105      -8.1814      1.00000
    106      -7.9443      1.00000
    107      -7.9155      1.00000
    108      -7.8593      1.00000
    109      -7.7840      1.00000
    110      -7.7205      1.00000
    111      -7.6983      1.00000
    112      -7.5998      1.00000
    113      -7.5620      1.00000
    114      -7.5317      1.00000
    115      -7.4477      1.00000
    116      -7.3909      1.00000
    117      -7.3479      1.00000
    118      -7.2961      1.00000
    119      -7.2575      1.00000
    120      -7.2060      1.00000
    121      -7.0421      1.00000
    122      -6.9996      1.00000
    123      -6.9570      1.00000
    124      -6.9170      1.00000
    125      -6.8905      1.00000
    126      -6.8696      1.00000
    127      -6.8282      1.00000
    128      -6.7821      1.00000
    129      -6.7192      1.00000
    130      -6.7040      1.00000
    131      -6.6510      1.00000
    132      -6.5775      1.00000
    133      -6.5121      1.00000
    134      -6.4875      1.00000
    135      -6.4256      1.00000
    136      -6.3615      1.00000
    137      -6.2959      1.00000
    138      -6.2311      1.00000
    139      -6.2117      1.00000
    140      -6.1830      1.00000
    141      -6.1035      1.00000
    142      -6.0502      1.00000
    143      -5.9234      1.00000
    144      -5.8676      1.00000
    145      -5.8154      1.00000
    146      -5.7355      1.00000
    147      -5.6837      1.00000
    148      -5.6399      1.00000
    149      -5.5107      1.00000
    150      -5.3923      1.00000
    151      -5.3121      1.00000
    152      -5.2370      1.00000
    153      -5.1772      1.00000
    154      -5.1328      1.00000
    155      -5.1191      1.00000
    156      -5.0882      1.00000
    157      -5.0682      1.00000
    158      -5.0391      1.00000
    159      -4.9846      1.00000
    160      -4.9323      1.00000
    161      -4.9048      1.00000
    162      -4.8841      1.00000
    163      -4.8525      1.00000
    164      -4.8093      1.00000
    165      -4.8028      1.00000
    166      -4.7544      1.00000
    167      -4.7378      1.00000
    168      -4.6651      1.00000
    169      -4.6399      1.00000
    170      -4.5757      1.00000
    171      -4.4939      1.00000
    172      -4.4674      1.00000
    173      -4.4170      1.00000
    174      -4.2439      1.00000
    175      -4.1531      1.00000
    176      -4.0407      1.00000
    177      -3.9737      1.00000
    178      -3.8725      1.00000
    179      -3.7998      1.00000
    180      -3.7869      1.00000
    181      -3.7283      1.00000
    182      -3.6260      1.00000
    183      -3.5981      1.00000
    184      -3.4965      1.00000
    185      -3.4053      1.00000
    186      -3.3454      1.00000
    187      -3.2628      1.00000
    188      -3.2425      1.00000
    189      -3.0822      1.00000
    190      -2.4471      0.00000
    191      -2.2626      0.00000
    192      -0.8709      0.00000
    193      -0.7222      0.00000
    194      -0.6980      0.00000
    195      -0.5516      0.00000
    196      -0.5193      0.00000
    197      -0.4932      0.00000
    198      -0.0384      0.00000
    199       0.0037      0.00000
    200       0.0147      0.00000
    201       0.8926      0.00000
    202       0.9000      0.00000
    203       0.9312      0.00000
    204       1.1143      0.00000
    205       1.2313      0.00000
    206       1.4263      0.00000
    207       1.5490      0.00000
    208       1.5773      0.00000
    209       1.6098      0.00000
    210       1.6750      0.00000
    211       1.7394      0.00000
    212       1.8268      0.00000
    213       1.9224      0.00000
    214       2.0147      0.00000
    215       2.1391      0.00000
    216       2.1759      0.00000
    217       2.2756      0.00000
    218       2.4058      0.00000
    219       2.4996      0.00000
    220       2.5461      0.00000
    221       2.6209      0.00000
    222       2.6704      0.00000
    223       2.6869      0.00000
    224       2.7545      0.00000
    225       2.8031      0.00000
    226       2.8875      0.00000
    227       3.0037      0.00000
    228       3.0591      0.00000
    229       3.1121      0.00000
    230       3.2134      0.00000
    231       3.2609      0.00000
    232       3.3358      0.00000
    233       3.3703      0.00000
    234       3.4446      0.00000
    235       3.5211      0.00000
    236       3.5899      0.00000
    237       3.7041      0.00000
    238       3.7709      0.00000
    239       3.8202      0.00000
    240       3.9360      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.0691      1.00000
      2     -25.7712      1.00000
      3     -25.7026      1.00000
      4     -25.6779      1.00000
      5     -25.5796      1.00000
      6     -25.4308      1.00000
      7     -24.1550      1.00000
      8     -24.0620      1.00000
      9     -24.0110      1.00000
     10     -23.9983      1.00000
     11     -23.9488      1.00000
     12     -23.7765      1.00000
     13     -23.6555      1.00000
     14     -23.4118      1.00000
     15     -23.3679      1.00000
     16     -23.2361      1.00000
     17     -23.2081      1.00000
     18     -23.0137      1.00000
     19     -21.5251      1.00000
     20     -20.0493      1.00000
     21     -20.0209      1.00000
     22     -19.9958      1.00000
     23     -19.3990      1.00000
     24     -19.3787      1.00000
     25     -19.3646      1.00000
     26     -17.6584      1.00000
     27     -17.6158      1.00000
     28     -17.6006      1.00000
     29     -17.4458      1.00000
     30     -17.4099      1.00000
     31     -17.3985      1.00000
     32     -17.1100      1.00000
     33     -17.0810      1.00000
     34     -17.0556      1.00000
     35     -15.9333      1.00000
     36     -15.9252      1.00000
     37     -15.8758      1.00000
     38     -14.6729      1.00000
     39     -14.5765      1.00000
     40     -14.5669      1.00000
     41     -14.4782      1.00000
     42     -14.1244      1.00000
     43     -14.0912      1.00000
     44     -14.0694      1.00000
     45     -13.6136      1.00000
     46     -13.5767      1.00000
     47     -13.4583      1.00000
     48     -13.2599      1.00000
     49     -13.2255      1.00000
     50     -13.1971      1.00000
     51     -12.7929      1.00000
     52     -12.6997      1.00000
     53     -12.6528      1.00000
     54     -12.4486      1.00000
     55     -12.3901      1.00000
     56     -12.2036      1.00000
     57     -11.7794      1.00000
     58     -11.6319      1.00000
     59     -11.5841      1.00000
     60     -11.2909      1.00000
     61     -11.1545      1.00000
     62     -11.0480      1.00000
     63     -11.0041      1.00000
     64     -10.9299      1.00000
     65     -10.8576      1.00000
     66     -10.8085      1.00000
     67     -10.7703      1.00000
     68     -10.6646      1.00000
     69     -10.5035      1.00000
     70     -10.4743      1.00000
     71     -10.4339      1.00000
     72     -10.4072      1.00000
     73     -10.3925      1.00000
     74     -10.2063      1.00000
     75     -10.1040      1.00000
     76     -10.0196      1.00000
     77      -9.8909      1.00000
     78      -9.8765      1.00000
     79      -9.8318      1.00000
     80      -9.7221      1.00000
     81      -9.6731      1.00000
     82      -9.6186      1.00000
     83      -9.5941      1.00000
     84      -9.5511      1.00000
     85      -9.5030      1.00000
     86      -9.3834      1.00000
     87      -9.3747      1.00000
     88      -9.3293      1.00000
     89      -9.3056      1.00000
     90      -9.1302      1.00000
     91      -9.1178      1.00000
     92      -9.0460      1.00000
     93      -8.9882      1.00000
     94      -8.9476      1.00000
     95      -8.8846      1.00000
     96      -8.7487      1.00000
     97      -8.7216      1.00000
     98      -8.6102      1.00000
     99      -8.5433      1.00000
    100      -8.5123      1.00000
    101      -8.4994      1.00000
    102      -8.3746      1.00000
    103      -8.2612      1.00000
    104      -8.2097      1.00000
    105      -8.1675      1.00000
    106      -7.9136      1.00000
    107      -7.9097      1.00000
    108      -7.8528      1.00000
    109      -7.7448      1.00000
    110      -7.6971      1.00000
    111      -7.6642      1.00000
    112      -7.5981      1.00000
    113      -7.5598      1.00000
    114      -7.5000      1.00000
    115      -7.4207      1.00000
    116      -7.3931      1.00000
    117      -7.3421      1.00000
    118      -7.2608      1.00000
    119      -7.2541      1.00000
    120      -7.2394      1.00000
    121      -7.0600      1.00000
    122      -6.9441      1.00000
    123      -6.9306      1.00000
    124      -6.9053      1.00000
    125      -6.8690      1.00000
    126      -6.8538      1.00000
    127      -6.8352      1.00000
    128      -6.7766      1.00000
    129      -6.7074      1.00000
    130      -6.6911      1.00000
    131      -6.6442      1.00000
    132      -6.6059      1.00000
    133      -6.5631      1.00000
    134      -6.5287      1.00000
    135      -6.3869      1.00000
    136      -6.3110      1.00000
    137      -6.2290      1.00000
    138      -6.1929      1.00000
    139      -6.1360      1.00000
    140      -6.0669      1.00000
    141      -6.0311      1.00000
    142      -5.9973      1.00000
    143      -5.9324      1.00000
    144      -5.8770      1.00000
    145      -5.8322      1.00000
    146      -5.7372      1.00000
    147      -5.6785      1.00000
    148      -5.6524      1.00000
    149      -5.5149      1.00000
    150      -5.3955      1.00000
    151      -5.3103      1.00000
    152      -5.2366      1.00000
    153      -5.1885      1.00000
    154      -5.1511      1.00000
    155      -5.1434      1.00000
    156      -5.0931      1.00000
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    158      -5.0318      1.00000
    159      -4.9959      1.00000
    160      -4.9807      1.00000
    161      -4.9086      1.00000
    162      -4.8892      1.00000
    163      -4.8504      1.00000
    164      -4.8156      1.00000
    165      -4.7936      1.00000
    166      -4.7514      1.00000
    167      -4.7278      1.00000
    168      -4.6839      1.00000
    169      -4.6141      1.00000
    170      -4.5553      1.00000
    171      -4.5083      1.00000
    172      -4.4857      1.00000
    173      -4.4099      1.00000
    174      -4.2481      1.00000
    175      -4.1922      1.00000
    176      -4.0600      1.00000
    177      -3.9821      1.00000
    178      -3.8885      1.00000
    179      -3.8390      1.00000
    180      -3.8217      1.00000
    181      -3.7305      1.00000
    182      -3.6513      1.00000
    183      -3.5933      1.00000
    184      -3.4953      1.00000
    185      -3.4483      1.00000
    186      -3.3481      1.00000
    187      -3.2819      1.00000
    188      -3.2470      1.00000
    189      -3.0766      1.00000
    190      -2.4536      0.00000
    191      -2.2664      0.00000
    192      -0.8925      0.00000
    193      -0.7538      0.00000
    194      -0.7159      0.00000
    195      -0.5366      0.00000
    196      -0.5051      0.00000
    197      -0.4820      0.00000
    198       0.0129      0.00000
    199       0.0468      0.00000
    200       0.0532      0.00000
    201       0.9879      0.00000
    202       0.9972      0.00000
    203       1.0226      0.00000
    204       1.2950      0.00000
    205       1.3658      0.00000
    206       1.5218      0.00000
    207       1.6228      0.00000
    208       1.6391      0.00000
    209       1.7760      0.00000
    210       1.8212      0.00000
    211       2.0135      0.00000
    212       2.0328      0.00000
    213       2.0567      0.00000
    214       2.0965      0.00000
    215       2.1413      0.00000
    216       2.1531      0.00000
    217       2.2295      0.00000
    218       2.2625      0.00000
    219       2.3181      0.00000
    220       2.4017      0.00000
    221       2.6240      0.00000
    222       2.6868      0.00000
    223       2.7073      0.00000
    224       2.7437      0.00000
    225       2.8808      0.00000
    226       2.9219      0.00000
    227       2.9803      0.00000
    228       3.1027      0.00000
    229       3.1298      0.00000
    230       3.1712      0.00000
    231       3.1772      0.00000
    232       3.2328      0.00000
    233       3.2765      0.00000
    234       3.3291      0.00000
    235       3.3724      0.00000
    236       3.4516      0.00000
    237       3.4819      0.00000
    238       3.6143      0.00000
    239       3.7173      0.00000
    240       3.7567      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.0077      1.00000
      2     -25.6513      1.00000
      3     -25.6196      1.00000
      4     -25.5290      1.00000
      5     -25.5128      1.00000
      6     -25.3159      1.00000
      7     -24.1322      1.00000
      8     -23.9643      1.00000
      9     -23.9437      1.00000
     10     -23.7517      1.00000
     11     -23.6739      1.00000
     12     -23.5953      1.00000
     13     -23.5797      1.00000
     14     -23.2373      1.00000
     15     -23.2050      1.00000
     16     -23.1694      1.00000
     17     -23.1553      1.00000
     18     -22.8937      1.00000
     19     -20.0402      1.00000
     20     -20.0271      1.00000
     21     -19.9827      1.00000
     22     -19.5666      1.00000
     23     -19.3738      1.00000
     24     -19.3496      1.00000
     25     -19.3397      1.00000
     26     -17.6670      1.00000
     27     -17.5904      1.00000
     28     -17.5646      1.00000
     29     -17.3724      1.00000
     30     -17.3684      1.00000
     31     -17.3409      1.00000
     32     -17.0785      1.00000
     33     -17.0516      1.00000
     34     -17.0370      1.00000
     35     -15.9286      1.00000
     36     -15.8440      1.00000
     37     -15.8225      1.00000
     38     -14.6360      1.00000
     39     -14.5244      1.00000
     40     -14.4967      1.00000
     41     -14.4578      1.00000
     42     -14.1215      1.00000
     43     -14.1069      1.00000
     44     -14.0693      1.00000
     45     -13.6737      1.00000
     46     -13.5212      1.00000
     47     -13.5192      1.00000
     48     -13.2108      1.00000
     49     -13.1761      1.00000
     50     -13.1480      1.00000
     51     -12.8041      1.00000
     52     -12.6221      1.00000
     53     -12.4761      1.00000
     54     -12.3710      1.00000
     55     -12.2035      1.00000
     56     -12.0205      1.00000
     57     -11.7655      1.00000
     58     -11.6484      1.00000
     59     -11.5732      1.00000
     60     -11.2530      1.00000
     61     -11.1600      1.00000
     62     -10.9392      1.00000
     63     -10.8985      1.00000
     64     -10.7952      1.00000
     65     -10.7430      1.00000
     66     -10.6736      1.00000
     67     -10.6498      1.00000
     68     -10.6170      1.00000
     69     -10.5573      1.00000
     70     -10.5274      1.00000
     71     -10.4069      1.00000
     72     -10.2195      1.00000
     73     -10.1786      1.00000
     74     -10.0946      1.00000
     75     -10.0291      1.00000
     76     -10.0009      1.00000
     77      -9.9835      1.00000
     78      -9.8996      1.00000
     79      -9.8096      1.00000
     80      -9.7047      1.00000
     81      -9.6724      1.00000
     82      -9.6327      1.00000
     83      -9.4965      1.00000
     84      -9.4398      1.00000
     85      -9.3980      1.00000
     86      -9.3542      1.00000
     87      -9.3030      1.00000
     88      -9.2405      1.00000
     89      -9.1847      1.00000
     90      -8.8130      1.00000
     91      -8.7442      1.00000
     92      -8.6786      1.00000
     93      -8.6601      1.00000
     94      -8.6384      1.00000
     95      -8.6156      1.00000
     96      -8.5464      1.00000
     97      -8.5175      1.00000
     98      -8.5015      1.00000
     99      -8.4304      1.00000
    100      -8.3416      1.00000
    101      -8.2752      1.00000
    102      -8.1595      1.00000
    103      -8.1490      1.00000
    104      -8.1320      1.00000
    105      -7.7853      1.00000
    106      -7.7241      1.00000
    107      -7.6281      1.00000
    108      -7.6088      1.00000
    109      -7.5987      1.00000
    110      -7.4768      1.00000
    111      -7.4678      1.00000
    112      -7.4059      1.00000
    113      -7.3191      1.00000
    114      -7.2903      1.00000
    115      -7.1901      1.00000
    116      -7.0753      1.00000
    117      -7.0564      1.00000
    118      -6.9764      1.00000
    119      -6.9474      1.00000
    120      -6.9023      1.00000
    121      -6.8847      1.00000
    122      -6.8754      1.00000
    123      -6.8225      1.00000
    124      -6.7273      1.00000
    125      -6.6938      1.00000
    126      -6.6522      1.00000
    127      -6.6136      1.00000
    128      -6.5315      1.00000
    129      -6.4420      1.00000
    130      -6.3747      1.00000
    131      -6.3084      1.00000
    132      -6.2511      1.00000
    133      -6.2370      1.00000
    134      -6.1947      1.00000
    135      -6.0533      1.00000
    136      -6.0145      1.00000
    137      -5.9175      1.00000
    138      -5.8797      1.00000
    139      -5.8463      1.00000
    140      -5.8196      1.00000
    141      -5.7022      1.00000
    142      -5.6660      1.00000
    143      -5.5814      1.00000
    144      -5.5337      1.00000
    145      -5.4966      1.00000
    146      -5.3788      1.00000
    147      -5.2991      1.00000
    148      -5.2203      1.00000
    149      -5.0825      1.00000
    150      -5.0166      1.00000
    151      -4.9854      1.00000
    152      -4.9403      1.00000
    153      -4.8791      1.00000
    154      -4.8695      1.00000
    155      -4.7905      1.00000
    156      -4.7171      1.00000
    157      -4.6896      1.00000
    158      -4.6145      1.00000
    159      -4.3383      1.00000
    160      -4.2095      1.00000
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    162      -4.1816      1.00000
    163      -4.0419      1.00000
    164      -3.9870      1.00000
    165      -3.9226      1.00000
    166      -3.9134      1.00000
    167      -3.8772      1.00000
    168      -3.8448      1.00000
    169      -3.8208      1.00000
    170      -3.7124      1.00000
    171      -3.6874      1.00000
    172      -3.6057      1.00000
    173      -3.5811      1.00000
    174      -3.5163      1.00000
    175      -3.4459      1.00000
    176      -3.3500      1.00000
    177      -3.2583      1.00000
    178      -3.2106      1.00000
    179      -3.0914      1.00000
    180      -2.9887      0.00000
    181      -2.8369      0.00000
    182      -2.7508      0.00000
    183      -2.7253      0.00000
    184      -2.6313      0.00000
    185      -2.4835      0.00000
    186      -2.2977      0.00000
    187      -2.2124      0.00000
    188      -2.1513      0.00000
    189      -1.8767      0.00000
    190      -1.7105      0.00000
    191      -1.5943      0.00000
    192      -0.8363      0.00000
    193      -0.6355      0.00000
    194      -0.6175      0.00000
    195      -0.5126      0.00000
    196      -0.4767      0.00000
    197      -0.4475      0.00000
    198      -0.0280      0.00000
    199      -0.0031      0.00000
    200       0.0529      0.00000
    201       0.8361      0.00000
    202       0.8723      0.00000
    203       0.9049      0.00000
    204       1.0524      0.00000
    205       1.2730      0.00000
    206       1.4168      0.00000
    207       1.4788      0.00000
    208       1.5173      0.00000
    209       1.5592      0.00000
    210       1.5919      0.00000
    211       1.7030      0.00000
    212       1.7718      0.00000
    213       1.9298      0.00000
    214       2.0136      0.00000
    215       2.1897      0.00000
    216       2.3104      0.00000
    217       2.3592      0.00000
    218       2.3966      0.00000
    219       2.4223      0.00000
    220       2.4675      0.00000
    221       2.5303      0.00000
    222       2.5895      0.00000
    223       2.7663      0.00000
    224       2.8453      0.00000
    225       2.9127      0.00000
    226       2.9424      0.00000
    227       3.0133      0.00000
    228       3.2042      0.00000
    229       3.2438      0.00000
    230       3.2814      0.00000
    231       3.4134      0.00000
    232       3.4220      0.00000
    233       3.4979      0.00000
    234       3.6162      0.00000
    235       3.7173      0.00000
    236       3.7806      0.00000
    237       3.8246      0.00000
    238       3.8715      0.00000
    239       3.8796      0.00000
    240       3.9304      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.0005      1.00000
      2     -25.6364      1.00000
      3     -25.6196      1.00000
      4     -25.5375      1.00000
      5     -25.5145      1.00000
      6     -25.3177      1.00000
      7     -24.1524      1.00000
      8     -23.9741      1.00000
      9     -23.9455      1.00000
     10     -23.7687      1.00000
     11     -23.6891      1.00000
     12     -23.5861      1.00000
     13     -23.5844      1.00000
     14     -23.2294      1.00000
     15     -23.1910      1.00000
     16     -23.1645      1.00000
     17     -23.1436      1.00000
     18     -22.8838      1.00000
     19     -20.0318      1.00000
     20     -20.0216      1.00000
     21     -19.9770      1.00000
     22     -19.5668      1.00000
     23     -19.3687      1.00000
     24     -19.3502      1.00000
     25     -19.3418      1.00000
     26     -17.6551      1.00000
     27     -17.5859      1.00000
     28     -17.5625      1.00000
     29     -17.3990      1.00000
     30     -17.3836      1.00000
     31     -17.3595      1.00000
     32     -17.0778      1.00000
     33     -17.0519      1.00000
     34     -17.0386      1.00000
     35     -15.9219      1.00000
     36     -15.8584      1.00000
     37     -15.8292      1.00000
     38     -14.6422      1.00000
     39     -14.5312      1.00000
     40     -14.5136      1.00000
     41     -14.4576      1.00000
     42     -14.1036      1.00000
     43     -14.0631      1.00000
     44     -14.0470      1.00000
     45     -13.6422      1.00000
     46     -13.5266      1.00000
     47     -13.4705      1.00000
     48     -13.2202      1.00000
     49     -13.1819      1.00000
     50     -13.1517      1.00000
     51     -12.7960      1.00000
     52     -12.6065      1.00000
     53     -12.5211      1.00000
     54     -12.4076      1.00000
     55     -12.2206      1.00000
     56     -12.0729      1.00000
     57     -11.7231      1.00000
     58     -11.6042      1.00000
     59     -11.5164      1.00000
     60     -11.2448      1.00000
     61     -11.1343      1.00000
     62     -10.9776      1.00000
     63     -10.8858      1.00000
     64     -10.8173      1.00000
     65     -10.7672      1.00000
     66     -10.7074      1.00000
     67     -10.6372      1.00000
     68     -10.6038      1.00000
     69     -10.4973      1.00000
     70     -10.4450      1.00000
     71     -10.3725      1.00000
     72     -10.2423      1.00000
     73     -10.2245      1.00000
     74     -10.0712      1.00000
     75     -10.0365      1.00000
     76      -9.9932      1.00000
     77      -9.9344      1.00000
     78      -9.8743      1.00000
     79      -9.7487      1.00000
     80      -9.7168      1.00000
     81      -9.6190      1.00000
     82      -9.5961      1.00000
     83      -9.4768      1.00000
     84      -9.4382      1.00000
     85      -9.4132      1.00000
     86      -9.3243      1.00000
     87      -9.2914      1.00000
     88      -9.2755      1.00000
     89      -9.2066      1.00000
     90      -8.9507      1.00000
     91      -8.8991      1.00000
     92      -8.8430      1.00000
     93      -8.8237      1.00000
     94      -8.7864      1.00000
     95      -8.7537      1.00000
     96      -8.6945      1.00000
     97      -8.5363      1.00000
     98      -8.4836      1.00000
     99      -8.4099      1.00000
    100      -8.3169      1.00000
    101      -8.2770      1.00000
    102      -8.1870      1.00000
    103      -8.1340      1.00000
    104      -8.1169      1.00000
    105      -7.7367      1.00000
    106      -7.6711      1.00000
    107      -7.6172      1.00000
    108      -7.5798      1.00000
    109      -7.5077      1.00000
    110      -7.4656      1.00000
    111      -7.4323      1.00000
    112      -7.3709      1.00000
    113      -7.3231      1.00000
    114      -7.2705      1.00000
    115      -7.1769      1.00000
    116      -7.0872      1.00000
    117      -7.0443      1.00000
    118      -6.9567      1.00000
    119      -6.9125      1.00000
    120      -6.8784      1.00000
    121      -6.8509      1.00000
    122      -6.8118      1.00000
    123      -6.7802      1.00000
    124      -6.7221      1.00000
    125      -6.6924      1.00000
    126      -6.6491      1.00000
    127      -6.5547      1.00000
    128      -6.5060      1.00000
    129      -6.4151      1.00000
    130      -6.3557      1.00000
    131      -6.2643      1.00000
    132      -6.2426      1.00000
    133      -6.1996      1.00000
    134      -6.1727      1.00000
    135      -6.0752      1.00000
    136      -6.0545      1.00000
    137      -5.9839      1.00000
    138      -5.8542      1.00000
    139      -5.8333      1.00000
    140      -5.7826      1.00000
    141      -5.7108      1.00000
    142      -5.6677      1.00000
    143      -5.6354      1.00000
    144      -5.5584      1.00000
    145      -5.4661      1.00000
    146      -5.3977      1.00000
    147      -5.2666      1.00000
    148      -5.1545      1.00000
    149      -5.0962      1.00000
    150      -5.0336      1.00000
    151      -4.9750      1.00000
    152      -4.9435      1.00000
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    180      -2.9768      0.00000
    181      -2.8426      0.00000
    182      -2.7587      0.00000
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    184      -2.6170      0.00000
    185      -2.5055      0.00000
    186      -2.3500      0.00000
    187      -2.2245      0.00000
    188      -2.1452      0.00000
    189      -1.8645      0.00000
    190      -1.7585      0.00000
    191      -1.6174      0.00000
    192      -0.8481      0.00000
    193      -0.6622      0.00000
    194      -0.6334      0.00000
    195      -0.4858      0.00000
    196      -0.4591      0.00000
    197      -0.4294      0.00000
    198       0.0067      0.00000
    199       0.0267      0.00000
    200       0.0782      0.00000
    201       0.9178      0.00000
    202       0.9571      0.00000
    203       0.9883      0.00000
    204       1.2199      0.00000
    205       1.4136      0.00000
    206       1.4824      0.00000
    207       1.6002      0.00000
    208       1.6296      0.00000
    209       1.6528      0.00000
    210       1.6929      0.00000
    211       1.8021      0.00000
    212       1.9144      0.00000
    213       1.9896      0.00000
    214       2.0816      0.00000
    215       2.2047      0.00000
    216       2.2165      0.00000
    217       2.3364      0.00000
    218       2.4629      0.00000
    219       2.5433      0.00000
    220       2.6018      0.00000
    221       2.6462      0.00000
    222       2.6944      0.00000
    223       2.7183      0.00000
    224       2.7997      0.00000
    225       2.8481      0.00000
    226       2.9080      0.00000
    227       3.0845      0.00000
    228       3.1257      0.00000
    229       3.1450      0.00000
    230       3.2472      0.00000
    231       3.3029      0.00000
    232       3.3799      0.00000
    233       3.4119      0.00000
    234       3.4711      0.00000
    235       3.5571      0.00000
    236       3.6651      0.00000
    237       3.7207      0.00000
    238       3.7836      0.00000
    239       3.9200      0.00000
    240       3.9817      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9932      1.00000
      2     -25.6196      1.00000
      3     -25.6171      1.00000
      4     -25.5503      1.00000
      5     -25.5165      1.00000
      6     -25.3196      1.00000
      7     -24.1704      1.00000
      8     -23.9859      1.00000
      9     -23.9470      1.00000
     10     -23.7842      1.00000
     11     -23.7036      1.00000
     12     -23.5898      1.00000
     13     -23.5771      1.00000
     14     -23.2219      1.00000
     15     -23.1779      1.00000
     16     -23.1598      1.00000
     17     -23.1323      1.00000
     18     -22.8741      1.00000
     19     -20.0228      1.00000
     20     -20.0165      1.00000
     21     -19.9713      1.00000
     22     -19.5670      1.00000
     23     -19.3623      1.00000
     24     -19.3506      1.00000
     25     -19.3456      1.00000
     26     -17.6440      1.00000
     27     -17.5787      1.00000
     28     -17.5623      1.00000
     29     -17.4232      1.00000
     30     -17.3985      1.00000
     31     -17.3774      1.00000
     32     -17.0778      1.00000
     33     -17.0534      1.00000
     34     -17.0412      1.00000
     35     -15.9055      1.00000
     36     -15.8818      1.00000
     37     -15.8356      1.00000
     38     -14.6468      1.00000
     39     -14.5364      1.00000
     40     -14.5274      1.00000
     41     -14.4573      1.00000
     42     -14.0781      1.00000
     43     -14.0353      1.00000
     44     -14.0293      1.00000
     45     -13.5863      1.00000
     46     -13.5382      1.00000
     47     -13.4358      1.00000
     48     -13.2336      1.00000
     49     -13.1887      1.00000
     50     -13.1624      1.00000
     51     -12.7513      1.00000
     52     -12.6387      1.00000
     53     -12.5756      1.00000
     54     -12.3626      1.00000
     55     -12.3102      1.00000
     56     -12.0947      1.00000
     57     -11.6736      1.00000
     58     -11.5456      1.00000
     59     -11.4842      1.00000
     60     -11.2273      1.00000
     61     -11.0794      1.00000
     62     -10.9785      1.00000
     63     -10.8795      1.00000
     64     -10.8600      1.00000
     65     -10.7883      1.00000
     66     -10.7031      1.00000
     67     -10.6391      1.00000
     68     -10.5726      1.00000
     69     -10.4199      1.00000
     70     -10.3844      1.00000
     71     -10.3472      1.00000
     72     -10.3027      1.00000
     73     -10.3004      1.00000
     74     -10.1192      1.00000
     75     -10.0286      1.00000
     76      -9.9438      1.00000
     77      -9.8471      1.00000
     78      -9.8059      1.00000
     79      -9.7421      1.00000
     80      -9.6444      1.00000
     81      -9.6144      1.00000
     82      -9.5451      1.00000
     83      -9.5258      1.00000
     84      -9.4782      1.00000
     85      -9.4293      1.00000
     86      -9.3355      1.00000
     87      -9.3015      1.00000
     88      -9.2479      1.00000
     89      -9.2229      1.00000
     90      -9.1069      1.00000
     91      -9.1015      1.00000
     92      -9.0266      1.00000
     93      -8.9411      1.00000
     94      -8.9188      1.00000
     95      -8.8400      1.00000
     96      -8.7271      1.00000
     97      -8.5290      1.00000
     98      -8.4747      1.00000
     99      -8.3873      1.00000
    100      -8.3096      1.00000
    101      -8.2792      1.00000
    102      -8.1804      1.00000
    103      -8.1142      1.00000
    104      -8.1076      1.00000
    105      -7.7164      1.00000
    106      -7.6300      1.00000
    107      -7.5857      1.00000
    108      -7.5061      1.00000
    109      -7.4892      1.00000
    110      -7.4830      1.00000
    111      -7.4132      1.00000
    112      -7.3481      1.00000
    113      -7.3261      1.00000
    114      -7.2563      1.00000
    115      -7.1794      1.00000
    116      -7.1186      1.00000
    117      -7.0367      1.00000
    118      -6.9494      1.00000
    119      -6.8923      1.00000
    120      -6.8540      1.00000
    121      -6.8189      1.00000
    122      -6.7521      1.00000
    123      -6.7244      1.00000
    124      -6.7006      1.00000
    125      -6.6617      1.00000
    126      -6.6191      1.00000
    127      -6.5375      1.00000
    128      -6.5174      1.00000
    129      -6.4529      1.00000
    130      -6.4091      1.00000
    131      -6.2800      1.00000
    132      -6.2484      1.00000
    133      -6.1493      1.00000
    134      -6.0704      1.00000
    135      -6.0286      1.00000
    136      -5.9520      1.00000
    137      -5.9274      1.00000
    138      -5.8684      1.00000
    139      -5.8542      1.00000
    140      -5.8264      1.00000
    141      -5.7221      1.00000
    142      -5.6840      1.00000
    143      -5.6624      1.00000
    144      -5.5085      1.00000
    145      -5.4802      1.00000
    146      -5.3813      1.00000
    147      -5.3083      1.00000
    148      -5.1215      1.00000
    149      -5.0810      1.00000
    150      -5.0479      1.00000
    151      -5.0164      1.00000
    152      -4.9790      1.00000
    153      -4.8933      1.00000
    154      -4.8469      1.00000
    155      -4.8305      1.00000
    156      -4.7064      1.00000
    157      -4.6866      1.00000
    158      -4.5993      1.00000
    159      -4.3765      1.00000
    160      -4.2552      1.00000
    161      -4.2124      1.00000
    162      -4.1471      1.00000
    163      -4.1079      1.00000
    164      -4.0682      1.00000
    165      -3.9722      1.00000
    166      -3.9238      1.00000
    167      -3.8887      1.00000
    168      -3.8474      1.00000
    169      -3.7923      1.00000
    170      -3.7204      1.00000
    171      -3.6868      1.00000
    172      -3.6290      1.00000
    173      -3.5670      1.00000
    174      -3.5381      1.00000
    175      -3.4555      1.00000
    176      -3.4145      1.00000
    177      -3.2916      1.00000
    178      -3.1361      1.00000
    179      -3.1055      1.00000
    180      -2.9635      0.00000
    181      -2.8486      0.00000
    182      -2.7661      0.00000
    183      -2.6795      0.00000
    184      -2.6154      0.00000
    185      -2.5231      0.00000
    186      -2.3950      0.00000
    187      -2.2361      0.00000
    188      -2.1407      0.00000
    189      -1.8538      0.00000
    190      -1.8001      0.00000
    191      -1.6404      0.00000
    192      -0.8640      0.00000
    193      -0.6934      0.00000
    194      -0.6483      0.00000
    195      -0.4649      0.00000
    196      -0.4531      0.00000
    197      -0.4152      0.00000
    198       0.0656      0.00000
    199       0.0669      0.00000
    200       0.1229      0.00000
    201       1.0138      0.00000
    202       1.0606      0.00000
    203       1.0826      0.00000
    204       1.4281      0.00000
    205       1.5121      0.00000
    206       1.6421      0.00000
    207       1.6883      0.00000
    208       1.7557      0.00000
    209       1.8493      0.00000
    210       1.8899      0.00000
    211       2.0496      0.00000
    212       2.0544      0.00000
    213       2.0856      0.00000
    214       2.1376      0.00000
    215       2.2001      0.00000
    216       2.2082      0.00000
    217       2.2780      0.00000
    218       2.3026      0.00000
    219       2.3486      0.00000
    220       2.4280      0.00000
    221       2.6516      0.00000
    222       2.7394      0.00000
    223       2.7534      0.00000
    224       2.8068      0.00000
    225       2.9124      0.00000
    226       2.9503      0.00000
    227       3.0052      0.00000
    228       3.1424      0.00000
    229       3.1621      0.00000
    230       3.1904      0.00000
    231       3.2163      0.00000
    232       3.2521      0.00000
    233       3.3149      0.00000
    234       3.3565      0.00000
    235       3.4147      0.00000
    236       3.4945      0.00000
    237       3.5300      0.00000
    238       3.6704      0.00000
    239       3.7511      0.00000
    240       3.8076      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
-10.055  -0.180   0.037   0.176   0.235 -10.333  -0.172   0.036
 -0.180  -9.996   0.080   0.035   0.194  -0.172 -10.276   0.076
  0.037   0.080 -10.083   0.259  -0.287   0.036   0.076 -10.359
  0.176   0.035   0.259 -10.104  -0.039   0.168   0.033   0.248
  0.235   0.194  -0.287  -0.039 -10.126   0.225   0.186  -0.274
-10.333  -0.172   0.036   0.168   0.225 -10.557  -0.165   0.035
 -0.172 -10.276   0.076   0.033   0.186  -0.165 -10.502   0.073
  0.036   0.076 -10.359   0.248  -0.274   0.035   0.073 -10.581
  0.168   0.033   0.248 -10.379  -0.037   0.160   0.031   0.237
  0.225   0.186  -0.274  -0.037 -10.400   0.215   0.178  -0.263
 -0.007  -0.010   0.001   0.009  -0.026  -0.007  -0.010   0.001
 -0.014  -0.018   0.003   0.016  -0.045  -0.014  -0.018   0.002
  0.004  -0.008  -0.003   0.000  -0.005   0.004  -0.008  -0.003
  0.000   0.010  -0.004   0.004   0.002   0.000   0.009  -0.004
  0.009   0.000  -0.003  -0.005   0.006   0.009   0.000  -0.003
  0.002  -0.011  -0.001   0.000  -0.002   0.002  -0.010  -0.001
  0.000   0.009  -0.004   0.003   0.002   0.000   0.009  -0.003
  0.010   0.000  -0.003  -0.006   0.006   0.009   0.000  -0.003
 pseudopotential strength for first ion, spin component:           2
 -8.748   0.086   0.010  -0.125  -0.154  -9.088   0.084   0.009
  0.086  -8.887  -0.053  -0.051  -0.120   0.084  -9.222  -0.052
  0.010  -0.053  -8.668  -0.196   0.023   0.009  -0.052  -9.011
 -0.125  -0.051  -0.196  -8.518  -0.007  -0.121  -0.049  -0.190
 -0.154  -0.120   0.023  -0.007  -8.694  -0.149  -0.116   0.023
 -9.088   0.084   0.009  -0.121  -0.149  -9.370   0.081   0.008
  0.084  -9.222  -0.052  -0.049  -0.116   0.081  -9.499  -0.050
  0.009  -0.052  -9.011  -0.190   0.023   0.008  -0.050  -9.296
 -0.121  -0.049  -0.190  -8.866  -0.007  -0.117  -0.048  -0.184
 -0.149  -0.116   0.023  -0.007  -9.036  -0.145  -0.112   0.024
  0.005   0.003  -0.004   0.003  -0.016   0.005   0.003  -0.004
  0.009   0.005  -0.008   0.006  -0.028   0.009   0.005  -0.008
  0.017  -0.002  -0.012   0.000  -0.020   0.016  -0.002  -0.011
  0.000   0.015  -0.011   0.013  -0.002   0.000   0.014  -0.010
  0.015   0.000  -0.006  -0.006   0.007   0.014   0.000  -0.006
  0.019  -0.002  -0.014   0.000  -0.024   0.018  -0.002  -0.013
  0.000   0.017  -0.012   0.015  -0.002   0.000   0.016  -0.011
  0.017   0.000  -0.007  -0.007   0.008   0.016   0.000  -0.007
 total augmentation occupancy for first ion, spin component:           1
  5.717   0.709   0.577  -1.264  -0.520  -3.523  -0.990  -0.555   1.584   0.925   0.635  -0.052   0.352  -0.011   0.080  -0.025
  0.709   4.756   0.139  -0.768   0.056  -1.000  -2.328  -0.005   0.858   0.311   0.534  -0.055   0.166   0.010  -0.022  -0.021
  0.577   0.139   5.567  -1.218   0.137  -0.528   0.007  -3.409   1.681  -0.438   0.064  -0.057  -0.174  -0.315   0.061   0.020
 -1.264  -0.768  -1.218   6.684   0.038   1.568   0.854   1.659  -4.707  -0.115  -0.171  -0.001  -0.010   0.115  -0.054   0.003
 -0.520   0.056   0.137   0.038   5.040   0.925   0.303  -0.432  -0.087  -2.909  -0.098  -0.012  -0.279  -0.102  -0.290   0.009
 -3.523  -1.000  -0.528   1.568   0.925   3.077   1.106   0.535  -1.704  -1.075  -0.658   0.098  -0.366   0.013  -0.087   0.049
 -0.990  -2.328   0.007   0.854   0.303   1.106   1.772  -0.049  -0.892  -0.463  -0.544   0.090  -0.177  -0.025   0.016   0.025
 -0.555  -0.005  -3.409   1.659  -0.432   0.535  -0.049   2.939  -1.839   0.524  -0.020   0.040   0.194   0.329  -0.043  -0.032
  1.584   0.858   1.681  -4.707  -0.087  -1.704  -0.892  -1.839   4.326   0.147   0.198  -0.012   0.019  -0.146   0.055  -0.003
  0.925   0.311  -0.438  -0.115  -2.909  -1.075  -0.463   0.524   0.147   2.450   0.185  -0.016   0.320   0.112   0.269  -0.033
  0.635   0.534   0.064  -0.171  -0.098  -0.658  -0.544  -0.020   0.198   0.185   1.859  -0.372  -0.134   0.060  -0.073   0.037
 -0.052  -0.055  -0.057  -0.001  -0.012   0.098   0.090   0.040  -0.012  -0.016  -0.372   0.096   0.039  -0.014   0.012  -0.009
  0.352   0.166  -0.174  -0.010  -0.279  -0.366  -0.177   0.194   0.019   0.320  -0.134   0.039   0.241  -0.056  -0.072  -0.043
 -0.011   0.010  -0.315   0.115  -0.102   0.013  -0.025   0.329  -0.146   0.112   0.060  -0.014  -0.056   0.285   0.019   0.011
  0.080  -0.022   0.061  -0.054  -0.290  -0.087   0.016  -0.043   0.055   0.269  -0.073   0.012  -0.072   0.019   0.304   0.013
 -0.025  -0.021   0.020   0.003   0.009   0.049   0.025  -0.032  -0.003  -0.033   0.037  -0.009  -0.043   0.011   0.013   0.010
  0.003   0.011   0.031  -0.003   0.019  -0.003   0.001  -0.043   0.018  -0.022  -0.014   0.004   0.011  -0.047  -0.003  -0.002
 -0.009   0.009  -0.020   0.012   0.053   0.021  -0.007   0.013  -0.014  -0.050   0.016  -0.003   0.014  -0.003  -0.055  -0.003
 total augmentation occupancy for first ion, spin component:           2
  2.130   0.927   0.386  -1.594  -1.138  -1.279  -0.542  -0.319   1.033   0.603   0.085   0.056   0.094  -0.011   0.023   0.018
  0.927   1.352  -0.222  -0.577  -0.897  -0.531  -0.799   0.071   0.393   0.466   0.059   0.041   0.071   0.002   0.025   0.010
  0.386  -0.222   2.612  -1.996   0.828  -0.346   0.060  -1.569   1.237  -0.412  -0.026  -0.025  -0.060  -0.071  -0.023  -0.011
 -1.594  -0.577  -1.996   3.775   0.255   1.053   0.399   1.259  -2.380  -0.164  -0.067  -0.021  -0.030   0.071  -0.006  -0.001
 -1.138  -0.897   0.828   0.255   2.127   0.610   0.480  -0.418  -0.191  -1.173  -0.091  -0.061  -0.121  -0.040  -0.041  -0.021
 -1.279  -0.531  -0.346   1.053   0.610   0.705   0.317   0.257  -0.685  -0.328  -0.042  -0.039  -0.052   0.010  -0.012  -0.012
 -0.542  -0.799   0.060   0.399   0.480   0.317   0.401   0.002  -0.268  -0.252  -0.028  -0.029  -0.039   0.002  -0.015  -0.007
 -0.319   0.071  -1.569   1.259  -0.418   0.257   0.002   0.875  -0.793   0.213   0.004   0.013   0.029   0.040   0.012   0.007
  1.033   0.393   1.237  -2.380  -0.191  -0.685  -0.268  -0.793   1.434   0.117   0.043   0.017   0.021  -0.042   0.005   0.001
  0.603   0.466  -0.412  -0.164  -1.173  -0.328  -0.252   0.213   0.117   0.580   0.040   0.034   0.062   0.021   0.025   0.014
  0.085   0.059  -0.026  -0.067  -0.091  -0.042  -0.028   0.004   0.043   0.040  -0.118   0.056   0.022  -0.002   0.010  -0.003
  0.056   0.041  -0.025  -0.021  -0.061  -0.039  -0.029   0.013   0.017   0.034   0.056  -0.012  -0.001   0.002  -0.001   0.002
  0.094   0.071  -0.060  -0.030  -0.121  -0.052  -0.039   0.029   0.021   0.062   0.022  -0.001   0.005   0.005   0.005   0.004
 -0.011   0.002  -0.071   0.071  -0.040   0.010   0.002   0.040  -0.042   0.021  -0.002   0.002   0.005  -0.005   0.001  -0.001
  0.023   0.025  -0.023  -0.006  -0.041  -0.012  -0.015   0.012   0.005   0.025   0.010  -0.001   0.005   0.001  -0.008  -0.001
  0.018   0.010  -0.011  -0.001  -0.021  -0.012  -0.007   0.007   0.001   0.014  -0.003   0.002   0.004  -0.001  -0.001  -0.001
 -0.002   0.004  -0.013   0.011  -0.004   0.001  -0.002   0.009  -0.008   0.003   0.001  -0.000  -0.001   0.004   0.000   0.000
  0.004  -0.000  -0.002   0.000  -0.002  -0.002   0.000   0.001   0.000   0.002  -0.002   0.001  -0.001   0.000   0.005   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.323   0.387   8.190   8.900
  2        0.321   0.386   8.191   8.898
  3        0.402   0.524   8.146   9.072
  4        0.315   0.377   8.205   8.898
  5        0.362   0.433   8.316   9.111
  6        0.353   0.409   8.307   9.069
  7        0.642   0.048   0.000   0.691
  8        0.643   0.048   0.000   0.690
  9        0.643   0.048   0.000   0.690
 10        0.644   0.048   0.000   0.692
 11        0.643   0.048   0.000   0.691
 12        0.643   0.048   0.000   0.691
 13        0.648   0.046   0.000   0.694
 14        0.648   0.046   0.000   0.695
 15        0.648   0.046   0.000   0.694
 16        0.647   0.046   0.000   0.693
 17        0.647   0.046   0.000   0.693
 18        0.648   0.046   0.000   0.694
 19        0.641   0.047   0.000   0.688
 20        0.641   0.047   0.000   0.688
 21        0.641   0.047   0.000   0.688
 22        0.641   0.047   0.000   0.688
 23        0.641   0.047   0.000   0.688
 24        0.642   0.047   0.000   0.689
 25        0.633   0.046   0.000   0.678
 26        0.641   0.043   0.000   0.684
 27        0.640   0.043   0.000   0.683
 28        0.640   0.044   0.000   0.684
 29        0.855   1.707   0.000   2.561
 30        0.855   1.710   0.000   2.564
 31        0.856   1.711   0.000   2.567
 32        0.853   1.707   0.000   2.560
 33        0.852   1.702   0.000   2.554
 34        0.852   1.701   0.000   2.553
 35        0.859   1.781   0.000   2.640
 36        0.855   1.776   0.000   2.631
 37        0.857   1.779   0.000   2.636
 38        0.856   1.767   0.000   2.623
 39        0.859   1.787   0.000   2.646
 40        0.856   1.777   0.000   2.633
 41        0.873   1.766   0.000   2.639
 42        0.871   1.763   0.000   2.633
 43        0.870   1.764   0.000   2.634
 44        0.871   1.765   0.000   2.636
 45        0.872   1.768   0.000   2.640
 46        0.871   1.765   0.000   2.636
 47        0.860   1.772   0.000   2.632
 48        0.858   1.778   0.000   2.636
 49        0.859   1.773   0.000   2.632
 50        0.861   1.771   0.000   2.631
 51        0.859   1.774   0.000   2.633
 52        0.860   1.771   0.000   2.631
 53        0.872   1.766   0.000   2.637
 54        0.872   1.766   0.000   2.638
 55        0.871   1.766   0.000   2.637
 56        0.870   1.763   0.000   2.633
 57        0.872   1.764   0.000   2.636
 58        0.872   1.767   0.000   2.639
 59        0.872   1.784   0.000   2.656
 60        0.872   1.784   0.000   2.657
 61        0.872   1.778   0.000   2.650
 62        0.870   1.780   0.000   2.651
 63        0.872   1.783   0.000   2.654
 64        0.873   1.782   0.000   2.654
 65        0.863   1.700   0.000   2.563
 66        0.860   1.693   0.000   2.553
 67        0.861   1.692   0.000   2.554
 68        0.860   1.692   0.000   2.551
 69        0.861   1.703   0.000   2.564
 70        0.860   1.692   0.000   2.552
 71        0.841   1.807   0.000   2.649
 72        1.557   3.528   0.000   5.085
 73        1.555   3.537   0.000   5.092
 74        1.565   3.509   0.000   5.074
 75        1.559   3.511   0.000   5.070
 76        1.558   3.508   0.000   5.065
 77        1.558   3.516   0.000   5.074
 78        1.562   3.582   0.000   5.144
 79        1.568   3.577   0.000   5.145
 80        1.564   3.574   0.000   5.138
 81        1.572   3.569   0.000   5.141
 82        1.574   3.568   0.000   5.141
 83        1.565   3.573   0.000   5.138
 84        1.570   3.554   0.000   5.124
 85        1.571   3.555   0.000   5.127
 86        1.574   3.560   0.000   5.134
 87        1.568   3.555   0.000   5.123
 88        1.569   3.556   0.000   5.125
 89        1.569   3.546   0.000   5.115
 90        1.604   3.193   0.000   4.797
------------------------------------------------
tot       83.118 146.007  49.354 278.480
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.010   0.012   1.531   1.553
  2        0.010   0.012   1.530   1.552
  3        0.005   0.040   1.745   1.790
  4        0.012   0.010   1.478   1.500
  5        0.005   0.002   0.050   0.057
  6        0.005   0.001   0.079   0.085
  7        0.000   0.000   0.000   0.000
  8        0.000   0.000   0.000   0.000
  9        0.000   0.000   0.000   0.000
 10       -0.000   0.000   0.000  -0.000
 11       -0.000   0.000   0.000   0.000
 12       -0.000   0.000   0.000   0.000
 13        0.001  -0.000   0.000   0.001
 14        0.001  -0.000   0.000   0.001
 15        0.001  -0.000   0.000   0.001
 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       -0.001   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        0.002   0.001   0.000   0.003
 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  -0.002   0.000  -0.002
 30       -0.000   0.000   0.000   0.000
 31       -0.001  -0.007   0.000  -0.008
 32       -0.000   0.002   0.000   0.002
 33        0.000   0.005   0.000   0.006
 34        0.001   0.014   0.000   0.015
 35        0.003   0.029   0.000   0.032
 36        0.002   0.013   0.000   0.015
 37        0.003   0.021   0.000   0.024
 38       -0.000  -0.002   0.000  -0.003
 39        0.001   0.010   0.000   0.011
 40        0.000  -0.001   0.000  -0.001
 41       -0.000  -0.000   0.000  -0.000
 42       -0.000  -0.003   0.000  -0.003
 43        0.000   0.002   0.000   0.002
 44        0.001   0.009   0.000   0.010
 45        0.000   0.004   0.000   0.004
 46        0.000   0.002   0.000   0.003
 47        0.002   0.028   0.000   0.030
 48        0.001   0.009   0.000   0.009
 49        0.001   0.016   0.000   0.017
 50       -0.000  -0.002   0.000  -0.003
 51        0.000   0.009   0.000   0.010
 52       -0.000  -0.005   0.000  -0.005
 53        0.000  -0.003   0.000  -0.003
 54       -0.000  -0.003   0.000  -0.003
 55       -0.000  -0.007   0.000  -0.008
 56       -0.000  -0.001   0.000  -0.001
 57        0.000   0.004   0.000   0.004
 58        0.001   0.008   0.000   0.009
 59        0.002   0.012   0.000   0.014
 60        0.002   0.018   0.000   0.020
 61        0.003   0.025   0.000   0.028
 62        0.000   0.007   0.000   0.007
 63       -0.001  -0.006   0.000  -0.006
 64        0.001  -0.002   0.000  -0.001
 65        0.000   0.001   0.000   0.001
 66        0.000  -0.004   0.000  -0.004
 67       -0.000  -0.001   0.000  -0.002
 68        0.000  -0.002   0.000  -0.002
 69       -0.000  -0.002   0.000  -0.002
 70       -0.001  -0.001   0.000  -0.002
 71        0.001   0.010   0.000   0.011
 72        0.011   0.122   0.000   0.132
 73        0.013   0.154   0.000   0.167
 74        0.009   0.181   0.000   0.190
 75        0.004   0.033   0.000   0.037
 76       -0.002  -0.026   0.000  -0.028
 77        0.006   0.064   0.000   0.070
 78        0.014   0.121   0.000   0.135
 79        0.009   0.077   0.000   0.085
 80        0.016   0.144   0.000   0.160
 81        0.004   0.051   0.000   0.055
 82        0.001   0.027   0.000   0.028
 83        0.009   0.074   0.000   0.082
 84        0.003   0.074   0.000   0.077
 85        0.004   0.068   0.000   0.072
 86        0.007   0.079   0.000   0.086
 87        0.002   0.057   0.000   0.059
 88       -0.000   0.021   0.000   0.021
 89        0.000   0.031   0.000   0.031
 90        0.012   1.015   0.000   1.027
------------------------------------------------
tot        0.194   2.648   6.413   9.255
 
    FORLOC:  cpu time    0.0476: real time    0.0476
    FORNL :  cpu time    6.3024: real time    6.3045
    STRESS:  cpu time    8.9948: real time    8.9994
    FORCOR:  cpu time    0.3973: real time    0.3980
    OFIELD:  cpu time    0.0014: real time    0.0037

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

         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)   -6.23778

 E6    (eV) :    -4.2937
 E8    (eV) :    -1.9440
 % E8        : 31.17
    FORVDW:  cpu time    0.4404: real time    0.6350

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   222.13042   222.13042   222.13042
  Ewald   55341.52993 -6064.23821 -4462.17700  -250.77115  1155.64323   209.20008
  Hartree 58950.22392  1593.82123  3384.29116  -135.44586  1201.66609   126.33832
  E(xc)   -1601.05234 -1612.52439 -1613.55554    -0.60132    -0.30909     0.33040
  Local  ************  -497.61113 -3927.68716   370.71506 -2363.74141  -327.99317
  n-local  -731.36037  -715.16770  -714.23845    -0.57082    -1.45045     1.17626
  augment  1172.92457  1176.73472  1188.17844     7.62905     4.83503    -2.39945
  Kinetic  5709.82482  5895.31547  5921.57705     9.62481     4.00340    -6.87942
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -1.88758    -0.88547    -1.12554    -0.39958    -0.05610    -0.01785
  -------------------------------------------------------------------------------------
  Total     -11.15950    -2.42506    -2.60662     0.18020     0.59071    -0.24484
  in kB      -6.41373    -1.39376    -1.49811     0.10357     0.33950    -0.14072
  external pressure =       -3.10 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     2787.69
      direct lattice vectors                 reciprocal lattice vectors
     6.869510000  0.000000000  0.000000000     0.145570790 -0.000113315 -0.001311814
     0.016886818 21.693793428  0.000000000     0.000000000  0.046096134  0.026414784
     0.160226308-10.719280388 18.706092365     0.000000000  0.000000000  0.053458519

  length of vectors
     6.869510000 21.693800000 21.560300000     0.145576745  0.053128094  0.053458519


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.340E+02 -.697E+03 0.533E+02   0.313E+02 0.694E+03 -.531E+02   0.286E+01 0.257E+01 -.381E+00
   -.472E+02 0.211E+03 0.630E+03   0.456E+02 -.208E+03 -.628E+03   0.147E+01 -.279E+01 -.237E+01
   0.533E+02 0.238E+03 -.389E+03   -.530E+02 -.241E+03 0.391E+03   -.511E+00 0.418E+01 -.271E+01
   0.164E+02 -.628E+03 0.821E+01   -.151E+02 0.625E+03 -.914E+01   -.130E+01 0.301E+01 0.974E+00
   -.186E+02 0.309E+03 -.543E+03   0.192E+02 -.307E+03 0.543E+03   -.623E+00 -.204E+01 -.469E+00
   -.176E+02 0.304E+03 0.526E+03   0.194E+02 -.304E+03 -.526E+03   -.175E+01 0.413E+00 -.171E-01
   -.546E+02 0.189E+02 -.514E+02   0.602E+02 -.207E+02 0.518E+02   -.562E+01 0.179E+01 -.343E+00
   -.557E+02 -.543E+02 -.909E+00   0.613E+02 0.556E+02 0.208E+01   -.562E+01 -.123E+01 -.117E+01
   -.562E+02 0.264E+02 0.559E+02   0.619E+02 -.260E+02 -.574E+02   -.565E+01 -.379E+00 0.154E+01
   0.553E+02 0.193E+02 0.398E+02   -.610E+02 -.206E+02 -.402E+02   0.572E+01 0.134E+01 0.406E+00
   0.558E+02 -.533E+02 0.875E+01   -.614E+02 0.546E+02 -.991E+01   0.560E+01 -.133E+01 0.116E+01
   0.557E+02 0.279E+02 -.456E+02   -.613E+02 -.276E+02 0.472E+02   0.565E+01 -.285E+00 -.161E+01
   0.397E+02 -.114E+02 0.584E+02   -.431E+02 0.146E+02 -.617E+02   0.338E+01 -.325E+01 0.334E+01
   0.397E+02 0.578E+02 -.108E+02   -.431E+02 -.624E+02 0.963E+01   0.335E+01 0.457E+01 0.114E+01
   0.378E+02 -.519E+02 -.441E+02   -.411E+02 0.532E+02 0.487E+02   0.330E+01 -.124E+01 -.457E+01
   -.407E+02 -.130E+02 -.471E+02   0.442E+02 0.163E+02 0.502E+02   -.355E+01 -.335E+01 -.309E+01
   -.400E+02 0.568E+02 0.165E+02   0.434E+02 -.612E+02 -.153E+02   -.345E+01 0.449E+01 -.122E+01
   -.386E+02 -.395E+02 0.341E+02   0.420E+02 0.405E+02 -.387E+02   -.341E+01 -.940E+00 0.459E+01
   0.543E+02 -.791E+01 0.749E+02   -.598E+02 0.637E+01 -.756E+02   0.558E+01 0.154E+01 0.738E+00
   0.524E+02 0.669E+02 -.125E+02   -.580E+02 -.668E+02 0.142E+02   0.562E+01 -.103E+00 -.165E+01
   0.555E+02 -.726E+02 -.437E+02   -.611E+02 0.740E+02 0.428E+02   0.561E+01 -.137E+01 0.873E+00
   -.536E+02 -.661E+01 -.720E+02   0.592E+02 0.502E+01 0.727E+02   -.560E+01 0.157E+01 -.700E+00
   -.541E+02 0.694E+02 0.286E+02   0.597E+02 -.692E+02 -.302E+02   -.562E+01 -.181E+00 0.162E+01
   -.529E+02 -.509E+02 0.416E+02   0.586E+02 0.519E+02 -.407E+02   -.569E+01 -.104E+01 -.856E+00
   0.257E+02 0.684E+02 -.644E+02   -.302E+02 -.654E+02 0.651E+02   0.460E+01 -.305E+01 -.689E+00
   0.932E+01 0.123E+03 -.269E+02   -.105E+02 -.127E+03 0.239E+02   0.124E+01 0.440E+01 0.298E+01
   -.165E+02 0.973E+02 -.979E+02   0.183E+02 -.989E+02 0.103E+03   -.178E+01 0.159E+01 -.496E+01
   -.265E+02 0.680E+02 -.358E+02   0.305E+02 -.651E+02 0.333E+02   -.398E+01 -.295E+01 0.251E+01
   -.455E+01 -.186E+03 0.225E+03   0.651E+01 0.191E+03 -.227E+03   -.196E+01 -.466E+01 0.203E+01
   0.334E+01 0.267E+03 0.115E+03   -.129E+01 -.272E+03 -.118E+03   -.205E+01 0.443E+01 0.301E+01
   -.128E+02 -.183E+03 -.265E+03   0.148E+02 0.182E+03 0.270E+03   -.198E+01 0.432E+00 -.494E+01
   -.207E+01 -.169E+03 -.225E+03   0.165E+00 0.174E+03 0.227E+03   0.191E+01 -.482E+01 -.225E+01
   0.684E+01 0.289E+03 -.380E+02   -.882E+01 -.293E+03 0.409E+02   0.198E+01 0.443E+01 -.295E+01
   0.934E+01 -.977E+02 0.250E+03   -.115E+02 0.974E+02 -.255E+03   0.214E+01 0.360E+00 0.516E+01
   -.323E+02 -.101E+03 -.216E+03   0.316E+02 0.101E+03 0.217E+03   0.679E+00 -.433E-01 -.866E+00
   -.233E+02 -.178E+03 0.135E+03   0.228E+02 0.178E+03 -.136E+03   0.425E+00 -.703E+00 0.344E+00
   -.221E+02 0.193E+03 0.141E+03   0.216E+02 -.194E+03 -.141E+03   0.492E+00 0.918E+00 0.371E+00
   0.216E+02 -.316E+02 0.194E+03   -.212E+02 0.310E+02 -.195E+03   -.448E+00 0.636E+00 0.679E+00
   0.239E+02 -.173E+03 -.121E+03   -.234E+02 0.174E+03 0.121E+03   -.490E+00 -.109E+01 0.744E-01
   0.271E+02 0.210E+03 -.790E+02   -.264E+02 -.211E+03 0.799E+02   -.694E+00 0.913E+00 -.891E+00
   -.999E+02 -.266E+02 -.177E+03   0.102E+03 0.261E+02 0.178E+03   -.165E+01 0.520E+00 -.568E+00
   -.982E+02 -.148E+03 0.627E+02   0.996E+02 0.149E+03 -.626E+02   -.146E+01 -.692E+00 -.321E-01
   -.994E+02 0.129E+03 0.139E+03   0.101E+03 -.130E+03 -.139E+03   -.150E+01 0.427E+00 0.622E+00
   0.970E+02 0.297E+01 0.137E+03   -.985E+02 -.350E+01 -.138E+03   0.148E+01 0.542E+00 0.665E+00
   0.974E+02 -.149E+03 -.345E+02   -.987E+02 0.150E+03 0.344E+02   0.137E+01 -.106E+01 0.809E-01
   0.990E+02 0.133E+03 -.947E+02   -.100E+03 -.134E+03 0.956E+02   0.143E+01 0.591E+00 -.929E+00
   -.431E+01 -.630E+02 -.101E+03   0.429E+01 0.629E+02 0.102E+03   0.112E-01 0.142E+00 -.203E+00
   -.430E+01 -.536E+02 0.667E+02   0.435E+01 0.537E+02 -.667E+02   -.517E-01 -.807E-01 -.705E-01
   -.560E+01 0.882E+02 0.499E+02   0.573E+01 -.883E+02 -.501E+02   -.127E+00 0.146E+00 0.226E+00
   0.396E+01 -.441E+02 0.572E+02   -.407E+01 0.440E+02 -.577E+02   0.108E+00 0.979E-01 0.414E+00
   -.161E+01 -.558E+02 -.367E+02   0.158E+01 0.562E+02 0.368E+02   0.241E-01 -.435E+00 -.101E+00
   0.264E+01 0.896E+02 -.165E+02   -.279E+01 -.901E+02 0.170E+02   0.157E+00 0.487E+00 -.424E+00
   0.961E+02 -.722E+02 0.167E+03   -.965E+02 0.726E+02 -.167E+03   0.364E+00 -.476E+00 0.432E+00
   0.955E+02 0.184E+03 0.194E+02   -.958E+02 -.184E+03 -.196E+02   0.373E+00 0.768E+00 0.198E+00
   0.906E+02 -.146E+03 -.166E+03   -.911E+02 0.146E+03 0.166E+03   0.513E+00 -.116E+00 -.673E+00
   -.994E+02 -.736E+02 -.137E+03   0.998E+02 0.742E+02 0.137E+03   -.420E+00 -.632E+00 -.569E+00
   -.969E+02 0.185E+03 0.145E+02   0.973E+02 -.186E+03 -.142E+02   -.396E+00 0.935E+00 -.299E+00
   -.941E+02 -.980E+02 0.126E+03   0.946E+02 0.981E+02 -.127E+03   -.515E+00 -.848E-01 0.935E+00
   0.120E+03 -.890E+02 0.217E+03   -.121E+03 0.887E+02 -.217E+03   0.167E+01 0.325E+00 0.356E+00
   0.119E+03 0.227E+03 0.259E+02   -.121E+03 -.227E+03 -.254E+02   0.178E+01 0.297E+00 -.509E+00
   0.118E+03 -.202E+03 -.192E+03   -.120E+03 0.202E+03 0.192E+03   0.169E+01 -.280E+00 0.158E+00
   -.120E+03 -.832E+02 -.204E+03   0.122E+03 0.830E+02 0.205E+03   -.179E+01 0.151E+00 -.599E+00
   -.119E+03 0.238E+03 0.277E+02   0.121E+03 -.238E+03 -.281E+02   -.172E+01 0.451E+00 0.408E+00
   -.117E+03 -.121E+03 0.168E+03   0.119E+03 0.122E+03 -.168E+03   -.169E+01 -.337E+00 0.908E-01
   0.303E+02 -.821E+02 -.276E+03   -.336E+02 0.834E+02 0.281E+03   0.330E+01 -.127E+01 -.513E+01
   0.414E+02 -.268E+03 0.167E+03   -.451E+02 0.272E+03 -.170E+03   0.365E+01 -.359E+01 0.323E+01
   0.314E+02 0.235E+03 0.202E+03   -.346E+02 -.241E+03 -.203E+03   0.322E+01 0.524E+01 0.148E+01
   -.346E+02 -.451E+02 0.279E+03   0.385E+02 0.451E+02 -.283E+03   -.393E+01 -.653E-01 0.428E+01
   -.271E+02 -.236E+03 -.175E+03   0.311E+02 0.240E+03 0.177E+03   -.406E+01 -.430E+01 -.222E+01
   -.308E+02 0.274E+03 -.116E+03   0.347E+02 -.278E+03 0.118E+03   -.395E+01 0.482E+01 -.220E+01
   -.702E+01 0.354E+03 -.223E+03   0.679E+01 -.354E+03 0.224E+03   0.244E+00 -.552E+00 -.146E+00
   0.904E+02 -.142E+03 0.486E+03   -.112E+03 0.114E+03 -.483E+03   0.218E+02 0.276E+02 -.209E+01
   0.113E+03 0.386E+03 0.245E+02   -.135E+03 -.369E+03 -.545E+01   0.215E+02 -.173E+02 -.191E+02
   0.112E+03 -.433E+03 -.287E+03   -.138E+03 0.442E+03 0.261E+03   0.259E+02 -.918E+01 0.262E+02
   -.116E+03 -.912E+02 -.483E+03   0.139E+03 0.649E+02 0.482E+03   -.232E+02 0.262E+02 0.114E+01
   -.103E+03 0.463E+03 0.146E+03   0.125E+03 -.449E+03 -.168E+03   -.223E+02 -.137E+02 0.219E+02
   -.809E+02 -.365E+03 0.323E+03   0.100E+03 0.379E+03 -.298E+03   -.193E+02 -.145E+02 -.248E+02
   -.206E+02 -.144E+03 -.158E+03   0.990E+01 0.147E+03 0.127E+03   0.107E+02 -.279E+01 0.311E+02
   -.191E+02 -.158E+03 0.160E+03   0.158E+02 0.125E+03 -.142E+03   0.320E+01 0.333E+02 -.180E+02
   0.180E+00 0.126E+03 0.144E+03   -.122E+02 -.998E+02 -.126E+03   0.120E+02 -.257E+02 -.177E+02
   0.677E+02 -.328E+03 0.167E+03   -.690E+02 0.344E+03 -.129E+03   0.131E+01 -.163E+02 -.371E+02
   0.897E+02 -.259E+01 -.362E+03   -.955E+02 -.361E+02 0.356E+03   0.575E+01 0.387E+02 0.522E+01
   0.608E+02 0.267E+03 0.879E+02   -.585E+02 -.245E+03 -.113E+03   -.222E+01 -.221E+02 0.252E+02
   -.972E+02 -.560E+03 0.130E+03   0.133E+03 0.584E+03 -.130E+03   -.356E+02 -.239E+02 -.434E+00
   -.114E+03 0.316E+03 0.493E+03   0.152E+03 -.324E+03 -.515E+03   -.379E+02 0.885E+01 0.215E+02
   -.771E+02 0.336E+02 -.485E+03   0.116E+03 -.454E+02 0.505E+03   -.385E+02 0.117E+02 -.202E+02
   0.905E+02 -.517E+03 -.997E+02   -.125E+03 0.541E+03 0.928E+02   0.340E+02 -.241E+02 0.685E+01
   0.771E+02 0.379E+03 -.369E+03   -.113E+03 -.389E+03 0.391E+03   0.356E+02 0.981E+01 -.226E+02
   0.633E+02 0.160E+03 0.486E+03   -.952E+02 -.178E+03 -.506E+03   0.319E+02 0.183E+02 0.197E+02
   -.756E+02 0.587E+03 -.562E+03   0.821E+02 -.600E+03 0.577E+03   -.648E+01 0.126E+02 -.148E+02
 -----------------------------------------------------------------------------------------------
   -.162E+02 -.263E+02 0.242E+02   -.412E-12 0.227E-12 0.227E-12   0.162E+02 0.263E+02 -.242E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.84413      1.14674     12.46978         0.005030      0.008046      0.000868
      1.36755     -0.39477     11.55459         0.003780     -0.001778     -0.005130
      3.71751     -0.80407     13.59799         0.004500      0.001059      0.000409
      1.06236     11.94686      6.28415        -0.007130     -0.000977      0.006840
      5.55318     10.33920      7.34178        -0.008073     -0.006360      0.000384
      3.31316     10.32405      5.25664        -0.004322      0.008183     -0.004547
      1.64911      0.15438     16.99705         0.010424      0.000652      0.003371
      3.89832      4.07064     10.18935         0.009553      0.001334      0.005593
      6.26725     -3.89917     10.19921         0.010112     -0.003153      0.001111
      5.33165     10.96167      1.76041        -0.012909      0.001678     -0.000587
      3.16681     14.83923      8.51861        -0.009012      0.001317      0.002731
      0.79744      6.99191      8.45295        -0.009490     -0.001195     -0.004231
      6.94161      4.95425      8.41511        -0.003191      0.002107     -0.006543
      2.43952     -5.87997     10.26438        -0.006533     -0.008628     -0.003200
      4.57438     12.00236      0.02581        -0.002252      0.010078      0.001826
      0.17550     15.70469     10.18611         0.004713     -0.000463      0.011924
      4.65263      5.07611      8.38290         0.006170     -0.003564      0.002113
      2.31782     11.78801      0.02520         0.002383     -0.000641     -0.002535
      6.01145      2.91661      9.46581        -0.007951     -0.000788     -0.000759
      1.47827     -3.94449     11.46745        -0.008045     -0.001589      0.007386
      3.76237      1.40242     16.45711        -0.002324      0.010423     -0.005072
      1.03401     13.59718      9.22610         0.007459     -0.008305      0.007297
      5.56567      7.01362      7.14871         0.006837     -0.000678     -0.006165
      3.28873     11.86543      2.29818         0.006254     -0.002832      0.001003
      6.19083     -2.96218     14.56719         0.018319     -0.002510     -0.002424
      6.85223     -4.45377     13.83686         0.014359      0.005730     -0.002018
      0.58249     -3.89003     15.42632         0.018469     -0.005234     -0.011521
      1.00897     -2.98586     13.94200         0.011225     -0.006807     -0.005660
      0.97980      2.30260     10.37861         0.001476      0.009220      0.001514
      3.31259     -2.84253     11.55757        -0.001640     -0.009326     -0.006325
      5.58011      0.91207     15.43116        -0.006929      0.002387      0.002984
      6.02417     12.97263      8.39806         0.000515      0.000870      0.008880
      3.71464      8.08289      7.04860        -0.000666     -0.004584     -0.004478
      1.44276     11.53798      3.32585         0.001932      0.004416     -0.002713
      6.95742      0.55848     15.61710         0.003149      0.000733     -0.008960
      2.35451      2.65651     10.58594        -0.003539     -0.001320     -0.003339
      4.69711     -2.85000     11.18742         0.004634      0.007600      0.001457
      0.04023     11.26666      3.15207        -0.002487      0.005898      0.005246
      4.66305     13.36315      8.20156        -0.002642     -0.011223     -0.001006
      2.33287      8.05485      7.42718        -0.003788      0.004236     -0.010657
      0.61023      0.47003     16.91357        -0.001753      0.006162      0.015132
      2.85344      3.83250      9.99241        -0.012936      0.003013     -0.005717
      5.21622     -3.95036     10.48209        -0.010986     -0.006455      0.007087
      6.39179     11.19274      1.84932         0.008055      0.006776      0.014106
      4.20839     14.58759      8.71514         0.013458     -0.007079      0.003257
      1.84612      6.95509      8.16054         0.003808     -0.002291     -0.002668
      6.72072      0.72001     18.06317        -0.007361      0.004529      0.001223
      2.07305      4.68279      9.20480        -0.001281      0.000092     -0.003046
      4.43949     -5.05656     10.12575        -0.001126     -0.004365      0.005118
      0.29244     11.39680      0.69676         0.006482      0.002599     -0.003852
      5.01930     15.44794      9.45924        -0.002707      0.000260      0.007133
      2.63856      5.86319      8.52272         0.006367     -0.000289      0.000239
      0.71266      4.33369      9.04280         0.001299     -0.003892      0.004090
      3.07205     -5.02065     10.48714         0.004364      0.009140      0.003675
      5.35824      1.05584     17.86696         0.003827      0.003537     -0.000940
      6.37366     15.06996      9.60676        -0.009583     -0.012376     -0.001031
      4.00055      5.91809      8.14899        -0.009276      0.007732     -0.004204
      1.67675     11.61371      0.88907         0.002153      0.001868      0.014282
      0.18517      3.19330      9.61451         0.010858     -0.001397     -0.000192
      2.52548     -3.95150     11.16852         0.014153     -0.000571      0.000958
      4.81047      1.14288     16.60422         0.014853      0.005309     -0.008532
      6.86169     13.88237      9.08730        -0.006879      0.000322      0.005188
      4.51818      6.99074      7.44605        -0.008751      0.004642      0.001025
      2.22724     11.66885      2.15370        -0.011421     -0.004178      0.000343
      1.01331      0.21664     14.51301        -0.005034     -0.011224     -0.001346
      3.30543      1.85024     11.38959         0.001484     -0.005033      0.005414
      5.62447     -1.73483     11.47876         0.004131     -0.005408     -0.006314
      5.92414     11.14583      4.26185        -0.009583      0.007983      0.002144
      3.66551     12.49272      7.56229        -0.003951     -0.001210      0.003258
      1.35238      9.10048      7.07902         0.003866     -0.005859     -0.007553
      0.22690     -3.57001     14.43997         0.004584     -0.010054     -0.008393
      0.38132      1.18637     10.80889        -0.004029     -0.002008      0.003634
      2.70285     -1.88456     12.26469        -0.000871      0.008414     -0.003205
      4.95107      1.03139     14.26832         0.003713     -0.001497     -0.002268
      6.58588     11.81551      7.98619         0.000274     -0.013961      0.003450
      4.33941      9.04577      6.32445        -0.001014      0.005276     -0.010096
      2.08003     11.72016      4.49717        -0.004223      0.011777      0.006959
      0.58659      0.31843     13.29359         0.005369     -0.009092     -0.001666
      2.95602      0.71661     11.88329         0.006030      0.003363      0.002800
      5.18616     -0.75337     12.20845        -0.004370      0.011357     -0.015628
      6.20408     11.61012      5.42231        -0.015258      0.017898      0.005788
      3.93059     11.24457      7.38655        -0.009785     -0.006460      0.009428
      1.68992     10.01111      6.21124        -0.014691      0.007240     -0.009874
      4.49737      2.28455     11.57431         0.000415      0.006733      0.004310
      6.80457     -1.73552     11.01273         0.002183     -0.002802     -0.003087
      2.18676     -0.16454     14.78413         0.007508     -0.017776      0.004280
      2.51222     12.93621      7.22684        -0.010424     -0.008097      0.010317
      0.18090      9.10197      7.57732        -0.013477     -0.006743     -0.008808
      4.77467     10.62329      4.01694        -0.009013      0.012229     -0.001051
      4.33636     -1.86143     14.77337         0.012176     -0.002145     -0.010237
 -----------------------------------------------------------------------------------
    total drift:                                0.003546     -0.001926      0.002615


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -630.39067339 eV

  energy  without entropy=     -630.39067339  energy(sigma->0) =     -630.39067339
 


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


    POTLOK:  cpu time    0.4697: real time    0.4702


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


 stress matrix after NEB project (eV)
    -11.15950      0.18020     -0.24484
      0.18020     -2.42506      0.59071
     -0.24484      0.59071     -2.60662
  FORCES: max atom, RMS     0.024221    0.011888
  FORCE total and by dimension    0.112782    0.018469
  Stress total and by dimension   11.751275   11.159496
 writing wavefunctions
     LOOP+:  cpu time   72.6540: real time   73.0124
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.323   0.387   8.190   8.900
  2        0.321   0.386   8.191   8.898
  3        0.402   0.524   8.146   9.072
  4        0.315   0.377   8.205   8.898
  5        0.362   0.433   8.316   9.111
  6        0.353   0.409   8.307   9.069
  7        0.642   0.048   0.000   0.691
  8        0.643   0.048   0.000   0.690
  9        0.643   0.048   0.000   0.690
 10        0.644   0.048   0.000   0.692
 11        0.643   0.048   0.000   0.691
 12        0.643   0.048   0.000   0.691
 13        0.648   0.046   0.000   0.694
 14        0.648   0.046   0.000   0.695
 15        0.648   0.046   0.000   0.694
 16        0.647   0.046   0.000   0.693
 17        0.647   0.046   0.000   0.693
 18        0.648   0.046   0.000   0.694
 19        0.641   0.047   0.000   0.688
 20        0.641   0.047   0.000   0.688
 21        0.641   0.047   0.000   0.688
 22        0.641   0.047   0.000   0.688
 23        0.641   0.047   0.000   0.688
 24        0.642   0.047   0.000   0.689
 25        0.633   0.046   0.000   0.678
 26        0.641   0.043   0.000   0.684
 27        0.640   0.043   0.000   0.683
 28        0.640   0.044   0.000   0.684
 29        0.855   1.707   0.000   2.561
 30        0.855   1.710   0.000   2.564
 31        0.856   1.711   0.000   2.567
 32        0.853   1.707   0.000   2.560
 33        0.852   1.702   0.000   2.554
 34        0.852   1.701   0.000   2.553
 35        0.859   1.781   0.000   2.640
 36        0.855   1.776   0.000   2.631
 37        0.857   1.779   0.000   2.636
 38        0.856   1.767   0.000   2.623
 39        0.859   1.787   0.000   2.646
 40        0.856   1.777   0.000   2.633
 41        0.873   1.766   0.000   2.639
 42        0.871   1.763   0.000   2.633
 43        0.870   1.764   0.000   2.634
 44        0.871   1.765   0.000   2.636
 45        0.872   1.768   0.000   2.640
 46        0.871   1.765   0.000   2.636
 47        0.860   1.772   0.000   2.632
 48        0.858   1.778   0.000   2.636
 49        0.859   1.773   0.000   2.632
 50        0.861   1.771   0.000   2.631
 51        0.859   1.774   0.000   2.633
 52        0.860   1.771   0.000   2.631
 53        0.872   1.766   0.000   2.637
 54        0.872   1.766   0.000   2.638
 55        0.871   1.766   0.000   2.637
 56        0.870   1.763   0.000   2.633
 57        0.872   1.764   0.000   2.636
 58        0.872   1.767   0.000   2.639
 59        0.872   1.784   0.000   2.656
 60        0.872   1.784   0.000   2.657
 61        0.872   1.778   0.000   2.650
 62        0.870   1.780   0.000   2.651
 63        0.872   1.783   0.000   2.654
 64        0.873   1.782   0.000   2.654
 65        0.863   1.700   0.000   2.563
 66        0.860   1.693   0.000   2.553
 67        0.861   1.692   0.000   2.554
 68        0.860   1.692   0.000   2.551
 69        0.861   1.703   0.000   2.564
 70        0.860   1.692   0.000   2.552
 71        0.841   1.807   0.000   2.649
 72        1.557   3.528   0.000   5.085
 73        1.555   3.537   0.000   5.092
 74        1.565   3.509   0.000   5.074
 75        1.559   3.511   0.000   5.070
 76        1.558   3.508   0.000   5.065
 77        1.558   3.516   0.000   5.074
 78        1.562   3.582   0.000   5.144
 79        1.568   3.577   0.000   5.145
 80        1.564   3.574   0.000   5.138
 81        1.572   3.569   0.000   5.141
 82        1.574   3.568   0.000   5.141
 83        1.565   3.573   0.000   5.138
 84        1.570   3.554   0.000   5.124
 85        1.571   3.555   0.000   5.127
 86        1.574   3.560   0.000   5.134
 87        1.568   3.555   0.000   5.123
 88        1.569   3.556   0.000   5.125
 89        1.569   3.546   0.000   5.115
 90        1.604   3.193   0.000   4.797
------------------------------------------------
tot       83.118 146.007  49.354 278.480
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.010   0.012   1.531   1.553
  2        0.010   0.012   1.530   1.552
  3        0.005   0.040   1.745   1.790
  4        0.012   0.010   1.478   1.500
  5        0.005   0.002   0.050   0.057
  6        0.005   0.001   0.079   0.085
  7        0.000   0.000   0.000   0.000
  8        0.000   0.000   0.000   0.000
  9        0.000   0.000   0.000   0.000
 10       -0.000   0.000   0.000  -0.000
 11       -0.000   0.000   0.000   0.000
 12       -0.000   0.000   0.000   0.000
 13        0.001  -0.000   0.000   0.001
 14        0.001  -0.000   0.000   0.001
 15        0.001  -0.000   0.000   0.001
 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       -0.001   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        0.002   0.001   0.000   0.003
 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  -0.002   0.000  -0.002
 30       -0.000   0.000   0.000   0.000
 31       -0.001  -0.007   0.000  -0.008
 32       -0.000   0.002   0.000   0.002
 33        0.000   0.005   0.000   0.006
 34        0.001   0.014   0.000   0.015
 35        0.003   0.029   0.000   0.032
 36        0.002   0.013   0.000   0.015
 37        0.003   0.021   0.000   0.024
 38       -0.000  -0.002   0.000  -0.003
 39        0.001   0.010   0.000   0.011
 40        0.000  -0.001   0.000  -0.001
 41       -0.000  -0.000   0.000  -0.000
 42       -0.000  -0.003   0.000  -0.003
 43        0.000   0.002   0.000   0.002
 44        0.001   0.009   0.000   0.010
 45        0.000   0.004   0.000   0.004
 46        0.000   0.002   0.000   0.003
 47        0.002   0.028   0.000   0.030
 48        0.001   0.009   0.000   0.009
 49        0.001   0.016   0.000   0.017
 50       -0.000  -0.002   0.000  -0.003
 51        0.000   0.009   0.000   0.010
 52       -0.000  -0.005   0.000  -0.005
 53        0.000  -0.003   0.000  -0.003
 54       -0.000  -0.003   0.000  -0.003
 55       -0.000  -0.007   0.000  -0.008
 56       -0.000  -0.001   0.000  -0.001
 57        0.000   0.004   0.000   0.004
 58        0.001   0.008   0.000   0.009
 59        0.002   0.012   0.000   0.014
 60        0.002   0.018   0.000   0.020
 61        0.003   0.025   0.000   0.028
 62        0.000   0.007   0.000   0.007
 63       -0.001  -0.006   0.000  -0.006
 64        0.001  -0.002   0.000  -0.001
 65        0.000   0.001   0.000   0.001
 66        0.000  -0.004   0.000  -0.004
 67       -0.000  -0.001   0.000  -0.002
 68        0.000  -0.002   0.000  -0.002
 69       -0.000  -0.002   0.000  -0.002
 70       -0.001  -0.001   0.000  -0.002
 71        0.001   0.010   0.000   0.011
 72        0.011   0.122   0.000   0.132
 73        0.013   0.154   0.000   0.167
 74        0.009   0.181   0.000   0.190
 75        0.004   0.033   0.000   0.037
 76       -0.002  -0.026   0.000  -0.028
 77        0.006   0.064   0.000   0.070
 78        0.014   0.121   0.000   0.135
 79        0.009   0.077   0.000   0.085
 80        0.016   0.144   0.000   0.160
 81        0.004   0.051   0.000   0.055
 82        0.001   0.027   0.000   0.028
 83        0.009   0.074   0.000   0.082
 84        0.003   0.074   0.000   0.077
 85        0.004   0.068   0.000   0.072
 86        0.007   0.079   0.000   0.086
 87        0.002   0.057   0.000   0.059
 88       -0.000   0.021   0.000   0.021
 89        0.000   0.031   0.000   0.031
 90        0.012   1.015   0.000   1.027
------------------------------------------------
tot        0.194   2.648   6.413   9.255
 

 total amount of memory used by VASP on root node   149870. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      23823. kBytes
   fftplans  :      10756. kBytes
   grid      :      32482. kBytes
   one-center:        279. kBytes
   wavefun   :      52530. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      141.511
                            User time (sec):      138.657
                          System time (sec):        2.854
                         Elapsed time (sec):      144.089
  
                   Maximum memory used (kb):      312752.
                   Average memory used (kb):           0.
  
                          Minor page faults:        88635
                          Major page faults:            7
                 Voluntary context switches:        23597
