 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.06.02  07:06:20
 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 Fe 06Sep2000                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Fe 06Sep2000                  
   VRHFIN =Fe:  d7 s1                                                           
   LEXCH  = PE                                                                  
   EATOM  =   594.3153 eV,   43.6809 Ry                                         
                                                                                
   TITEL  = PAW_PBE Fe 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   55.847; ZVAL   =    8.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.460; RWIGS  =    1.302    wigner-seitz radius (au A)           
   ENMAX  =  267.882; ENMIN  =  200.911 eV                                      
   RCLOC  =    1.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  511.368                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.356    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.442    radius for radial grids                                 
   RDEPT  =    1.890    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -6993.8440   2.0000                                         
     2  0  0.50      -814.6047   2.0000                                         
     2  1  1.50      -693.3689   6.0000                                         
     3  0  0.50       -89.4732   2.0000                                         
     3  1  1.50       -55.6373   6.0000                                         
     3  2  2.50        -3.8151   7.0000                                         
     4  0  0.50        -4.2551   1.0000                                         
     4  1  1.50        -3.4015   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -3.8151135     23  2.300                                             
     2     -5.1756961     23  2.300                                             
     0     -4.2550963     23  2.300                                             
     0      7.2035603     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     18.4316424     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 Fe 06Sep2000                  :
 energy of atom  1       EATOM= -594.3153
 kinetic energy error for atom=    0.0026 (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: Fe  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: Fe  H  C  O                             
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.844  0.373  0.664-  78 2.02  74 2.04  84 2.05  80 2.05  72 2.16   2 2.78   3 2.78
   2  0.176  0.290  0.626-  79 2.03  72 2.04  78 2.05  85 2.06  73 2.15   1 2.78   3 2.79
   3  0.511  0.335  0.710-  80 2.02  73 2.04  86 2.04  79 2.05  74 2.15   1 2.78   2 2.79
   4  0.159  0.711  0.334-  83 1.99  81 1.99  87 2.01  77 2.03  75 2.14   6 2.77   5 2.85
   5  0.826  0.666  0.379-  75 1.99  76 1.99  88 2.02  81 2.03  82 2.12   4 2.85   6 3.07
   6  0.464  0.616  0.285-  90 1.63  77 2.08  82 2.11  76 2.12  83 2.14  89 2.14   4 2.77   5 3.07

   7  0.232  0.459  0.912-  41 1.09
   8  0.564  0.451  0.540-  42 1.09
   9  0.891  0.087  0.545-  43 1.09
  10  0.780  0.546  0.090-  44 1.09
  11  0.438  0.910  0.450-  45 1.09
  12  0.110  0.546  0.460-  46 1.09
  13  0.001  0.447  0.452-  53 1.09
  14  0.327  0.003  0.548-  54 1.09
  15  0.670  0.548  0.997-  55 1.09
  16  0.989  0.995  0.550-  56 1.09
  17  0.665  0.448  0.442-  57 1.09
  18  0.336  0.555  0.004-  58 1.09
  19  0.867  0.384  0.509-  59 1.09
  20  0.196  0.124  0.614-  60 1.09
  21  0.535  0.490  0.876-  61 1.09
  22  0.126  0.874  0.492-  62 1.09
  23  0.802  0.511  0.386-  63 1.09
  24  0.472  0.618  0.124-  64 1.09
  25  0.100  0.478  0.230-  71 1.10
  26  0.006  0.392  0.201-  71 1.10
  27  0.850  0.458  0.202-  71 1.10
  28  0.928  0.464  0.283-  71 1.10
  29  0.138  0.378  0.554-  72 1.34  59 1.41  36 1.44
  30  0.468  0.175  0.620-  73 1.34  60 1.42  37 1.44
  31  0.805  0.445  0.825-  74 1.34  61 1.41  35 1.44
  32  0.860  0.824  0.441-  75 1.34  62 1.41  39 1.43
  33  0.536  0.563  0.388-  76 1.35  63 1.41  40 1.43
  34  0.205  0.621  0.176-  77 1.35  64 1.41  38 1.43
  35  0.007  0.437  0.837-  41 1.41  31 1.44  65 1.46
  36  0.340  0.397  0.562-  42 1.41  29 1.44  66 1.46
  37  0.669  0.163  0.600-  43 1.41  30 1.44  67 1.46
  38  0.005  0.600  0.164-  44 1.41  34 1.43  68 1.47
  39  0.662  0.835  0.429-  45 1.41  32 1.43  69 1.47
  40  0.336  0.572  0.410-  46 1.41  33 1.43  70 1.46
  41  0.079  0.469  0.906-   7 1.09  47 1.39  35 1.41
  42  0.411  0.436  0.531-   8 1.09  48 1.39  36 1.41
  43  0.738  0.093  0.561-   9 1.09  49 1.39  37 1.41
  44  0.931  0.563  0.095-  10 1.09  50 1.40  38 1.41
  45  0.589  0.904  0.461-  11 1.09  51 1.40  39 1.41
  46  0.262  0.536  0.443-  12 1.09  52 1.40  40 1.41
  47  0.963  0.509  0.965-  41 1.39  55 1.42  50 1.48
  48  0.295  0.454  0.491-  42 1.39  53 1.42  52 1.48
  49  0.621  0.035  0.541-  43 1.39  54 1.41  51 1.48
  50  0.045  0.546  0.037-  44 1.40  58 1.41  47 1.48
  51  0.702  0.963  0.505-  45 1.40  56 1.41  49 1.48
  52  0.376  0.492  0.456-  46 1.40  57 1.41  48 1.48
  53  0.096  0.435  0.484-  13 1.09  59 1.38  48 1.42
  54  0.423  0.047  0.561-  14 1.09  60 1.38  49 1.41
  55  0.765  0.516  0.952-  15 1.09  61 1.38  47 1.42
  56  0.898  0.950  0.515-  16 1.09  62 1.38  51 1.41
  57  0.573  0.484  0.435-  17 1.09  63 1.39  52 1.41
  58  0.243  0.567  0.049-  18 1.09  64 1.38  50 1.41
  59  0.020  0.399  0.515-  19 1.09  53 1.38  29 1.41
  60  0.349  0.115  0.598-  20 1.09  54 1.38  30 1.42
  61  0.688  0.484  0.885-  21 1.09  55 1.38  31 1.41
  62  0.975  0.883  0.483-  22 1.09  56 1.38  32 1.41
  63  0.650  0.518  0.402-  23 1.09  57 1.39  33 1.41
  64  0.320  0.602  0.116-  24 1.09  58 1.38  34 1.41
  65  0.146  0.398  0.780-  86 1.27  78 1.31  35 1.46
  66  0.479  0.380  0.601-  84 1.28  79 1.31  36 1.46
  67  0.810  0.219  0.618-  85 1.27  80 1.31  37 1.46
  68  0.870  0.613  0.222-  89 1.26  81 1.31  38 1.47
  69  0.531  0.777  0.383-  87 1.28  82 1.30  39 1.47
  70  0.203  0.618  0.399-  88 1.28  83 1.30  40 1.46
  71  0.971  0.448  0.229-  28 1.10  26 1.10  27 1.10  25 1.10
  72  0.053  0.341  0.581-  29 1.34   2 2.04   1 2.16
  73  0.385  0.238  0.658-  30 1.34   3 2.04   2 2.15
  74  0.721  0.418  0.762-  31 1.34   1 2.04   3 2.15
  75  0.944  0.761  0.415-  32 1.34   5 1.99   4 2.14
  76  0.619  0.594  0.355-  33 1.35   5 1.99   6 2.12
  77  0.290  0.659  0.239-  34 1.35   4 2.03   6 2.08
  78  0.095  0.379  0.716-  65 1.31   1 2.02   2 2.05
  79  0.428  0.334  0.620-  66 1.31   2 2.03   3 2.05
  80  0.761  0.283  0.665-  67 1.31   3 2.02   1 2.05
  81  0.942  0.643  0.285-  68 1.31   4 1.99   5 2.03
  82  0.597  0.713  0.352-  69 1.30   6 2.11   5 2.12
  83  0.276  0.656  0.374-  70 1.30   4 1.99   6 2.14
  84  0.650  0.406  0.616-  66 1.28   1 2.05
  85  0.981  0.208  0.592-  67 1.27   2 2.06
  86  0.317  0.383  0.791-  65 1.27   3 2.04
  87  0.353  0.789  0.376-  69 1.28   4 2.01
  88  0.022  0.622  0.414-  70 1.28   5 2.02
  89  0.693  0.595  0.211-  68 1.26   6 2.14
  90  0.365  0.538  0.240-   6 1.63
 

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  0.000000  0.000000      2.000000
  0.072786  0.000000  0.000000      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=  19074
   dimension x,y,z NGX =    54 NGY =  168 NGZ =  168
   dimension x,y,z NGXF=   108 NGYF=  336 NGZF=  336
   support grid    NGXF=   108 NGYF=  336 NGZF=  336
   ions per type =               6  22  43  19
 NGX,Y,Z   is equivalent  to a cutoff of  13.07, 12.70, 12.70 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  26.14, 25.40, 25.40 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    51 NGY =  164 NGZ =  164
 SYSTEM =  unknown system                          
 POSCAR =  Fe  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 40.88 40.88*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 =  55.85  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =   8.00  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 =     356.0000    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.               =      31.96       215.65
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.815874  1.541778  9.056719  0.665650
  Thomas-Fermi vector in A             =   1.926040
 
 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           62
 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 :     2876.11
      direct lattice vectors                 reciprocal lattice vectors
     6.869500000  0.000000000  0.000000000     0.145571002  0.000000254  0.000000147
    -0.000038375 21.987400000  0.000000000     0.000000000  0.045480593  0.026258233
     0.000000000-10.993750000 19.041733566     0.000000000  0.000000000  0.052516227

  length of vectors
     6.869500000 21.987400000 21.987500000     0.145571002  0.052516466  0.052516227


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     2876.11
      direct lattice vectors                 reciprocal lattice vectors
     6.869500000  0.000000000  0.000000000     0.145571002  0.000000254  0.000000147
    -0.000038375 21.987400000  0.000000000     0.000000000  0.045480593  0.026258233
     0.000000000-10.993750000 19.041733566     0.000000000  0.000000000  0.052516227

  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
   0.03639275  0.00000006  0.00000004       0.500
   0.07278550  0.00000013  0.00000007       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) 
   0.84364136  0.37256938  0.66426305
   0.17585867  0.28961866  0.62637784
   0.51066786  0.33513389  0.70957615
   0.15860503  0.71063572  0.33423007
   0.82552523  0.66616674  0.37943236
   0.46444336  0.61572884  0.28474508
   0.23160021  0.45947255  0.91201518
   0.56375825  0.45081790  0.53987889
   0.89090375  0.08670490  0.54492465
   0.77992444  0.54589800  0.08977807
   0.43798019  0.91024162  0.44978888
   0.11025998  0.54613127  0.45955900
   0.00103896  0.44738415  0.45193627
   0.32666280  0.00311500  0.54841803
   0.66962822  0.54824211  0.99657155
   0.98931482  0.99480444  0.55012376
   0.66547015  0.44782740  0.44249963
   0.33599117  0.55533606  0.00414563
   0.86725013  0.38401782  0.50902771
   0.19595673  0.12401039  0.61367469
   0.53495579  0.49039718  0.87625688
   0.12605482  0.87446976  0.49236851
   0.80170458  0.51105683  0.38583567
   0.47231294  0.61832049  0.12447344
   0.10006381  0.47783567  0.22981731
   0.00601427  0.39183342  0.20137242
   0.85003822  0.45770345  0.20246949
   0.92765672  0.46436627  0.28297686
   0.13769481  0.37789413  0.55425941
   0.46757940  0.17476139  0.61992938
   0.80504070  0.44474277  0.82482931
   0.86047043  0.82400863  0.44052187
   0.53556178  0.56326163  0.38841422
   0.20453218  0.62092149  0.17554967
   0.00687048  0.43700422  0.83660503
   0.33962228  0.39733690  0.56193886
   0.66899429  0.16267225  0.59979623
   0.00509106  0.59962824  0.16446034
   0.66248665  0.83487056  0.42858650
   0.33579765  0.57198198  0.40961607
   0.07870412  0.46861434  0.90594483
   0.41093773  0.43552475  0.53074947
   0.73826531  0.09313918  0.56052197
   0.93143192  0.56265543  0.09549971
   0.58877861  0.90396882  0.46111873
   0.26197839  0.53630456  0.44287827
   0.96340921  0.50931512  0.96471679
   0.29501091  0.45431587  0.49077202
   0.62104248  0.03460076  0.54146226
   0.04515335  0.54575855  0.03653816
   0.70157900  0.96263731  0.50491884
   0.37591220  0.49185386  0.45639910
   0.09633404  0.43492360  0.48391760
   0.42277922  0.04744271  0.56122359
   0.76459274  0.51593420  0.95214388
   0.89785959  0.95042968  0.51498147
   0.57268485  0.48382624  0.43499453
   0.24267003  0.56652765  0.04870040
   0.02043021  0.39882519  0.51501981
   0.34870142  0.11482741  0.59835781
   0.68812411  0.48433551  0.88499453
   0.97529135  0.88344968  0.48349484
   0.65009388  0.51847211  0.40248174
   0.31996261  0.60240080  0.11574734
   0.14615260  0.39809910  0.77982711
   0.47907920  0.37953825  0.60088227
   0.81029892  0.21914379  0.61839065
   0.86950630  0.61267594  0.22168150
   0.53052476  0.77678549  0.38338631
   0.20266449  0.61785969  0.39893742
   0.97113723  0.44801362  0.22899963
   0.05314260  0.34137525  0.58085678
   0.38472220  0.23796850  0.65767174
   0.72056133  0.41795131  0.76165754
   0.94411226  0.76054015  0.41462927
   0.61883729  0.59385535  0.35504856
   0.28959827  0.65923990  0.23894043
   0.09462036  0.37945325  0.71557298
   0.42766327  0.33400121  0.61959642
   0.76068868  0.28330242  0.66484808
   0.94205323  0.64300771  0.28549291
   0.59715370  0.71301970  0.35208454
   0.27632072  0.65562513  0.37434197
   0.64985160  0.40566983  0.61612142
   0.98090225  0.20806084  0.59216982
   0.31706015  0.38301198  0.79068904
   0.35319460  0.78946978  0.37590065
   0.02179545  0.62158637  0.41372126
   0.69321680  0.59522180  0.21055961
   0.36493932  0.53801118  0.24024441
 
 position of ions in cartesian coordinates  (Angst):
   5.79538000  0.88909000 12.64872000
   1.20805000 -0.51828000 11.92732000
   3.50802000 -0.43218000 13.51156000
   1.08951000 11.95059000  6.36432000
   5.67092000 10.47589000  7.22505000
   3.19047000 10.40786000  5.42204000
   1.59096000  0.07614000 17.36635000
   3.87272000  3.97702000 10.28023000
   6.12006000 -4.08435000 10.37631000
   5.35767000 11.01588000  1.70953000
   3.00867000 15.06898000  8.56476000
   0.75741000  6.95573000  8.75080000
   0.00712000  4.86834000  8.60565000
   2.24401000 -5.96068000 10.44283000
   4.59999000  1.09836000 18.97645000
   6.79606000 15.82524000 10.47531000
   4.57143000  4.98183000  8.42596000
   2.30807000 12.16482000  0.07894000
   5.95756000  2.84743000  9.69277000
   1.34612000 -4.01992000 11.68543000
   3.67486000  1.14921000 16.68545000
   0.86590000 13.81434000  9.37555000
   5.50729000  6.99503000  7.34698000
   3.24453000 12.22683000  2.37019000
   0.68737000  7.97981000  4.37612000
   0.04130000  6.40156000  3.83448000
   5.83932000  7.83781000  3.85537000
   6.37252000  7.09923000  5.38837000
   0.94588000  2.21552000 10.55406000
   3.21203000 -2.97280000 11.80453000
   5.53021000  0.71077000 15.70618000
   5.91097000 13.27482000  8.38830000
   3.67902000  8.11453000  7.39608000
   1.40501000 11.72250000  3.34277000
   0.04718000  0.41116000 15.93041000
   2.33302000  2.55859000 10.70029000
   4.59565000 -3.01727000 11.42116000
   0.03495000 11.37623000  3.13161000
   4.55092000 13.64486000  8.16103000
   2.30674000  8.07318000  7.79980000
   0.54064000  0.34388000 17.25076000
   2.82292000  3.74113000 10.10639000
   5.07151000 -4.11435000 10.67331000
   6.39845000 11.32143000  1.81848000
   4.04458000 14.80650000  8.78050000
   1.79964000  6.92305000  8.43317000
   6.61812000  0.59266000 18.36988000
   2.02656000  4.59380000  9.34515000
   4.26625000 -5.19192000 10.31038000
   0.31016000 11.59812000  0.69575000
   4.81946000 15.61494000  9.61453000
   2.58231000  5.79705000  8.69063000
   0.66175000  4.24277000  9.21463000
   2.90428000 -5.12681000 10.68667000
   5.25235000  0.87642000 18.13047000
   6.16781000 15.23590000  9.80614000
   3.93404000  5.85586000  8.28305000
   1.66700000 11.92107000  0.92734000
   0.14033000  3.10713000  9.80687000
   2.39540000 -4.05344000 11.39377000
   4.72705000  0.91987000 16.85183000
   6.69973000 14.10934000  9.20658000
   4.46580000  6.97507000  7.66395000
   2.19796000 11.97273000  2.20403000
   1.00398000  0.17994000 14.84926000
   3.29102000  1.73911000 11.44184000
   5.56634000 -1.98003000 11.77523000
   5.97305000 11.03404000  4.22120000
   3.64441000 12.86464000  7.30034000
   1.39218000  9.19931000  7.59646000
   6.67121000  7.33309000  4.36055000
   0.36505000  1.12016000 11.06052000
   2.64284000 -1.99797000 12.52321000
   4.94988000  0.81619000 14.50328000
   6.48555000 12.16397000  7.89526000
   4.25108000  9.15402000  6.76074000
   1.98937000 11.86812000  4.54984000
   0.64998000  0.47636000 13.62575000
   2.93782000  0.53213000 11.79819000
   5.22554000 -1.08009000 12.65986000
   6.47141000 10.99943000  5.43628000
   4.10212000 11.80672000  6.70430000
   1.89816000 10.30007000  7.12812000
   4.46414000  2.14614000 11.73202000
   6.73830000 -1.93545000 11.27594000
   2.17803000 -0.27120000 15.05609000
   2.42624000 13.22583000  7.15780000
   0.14970000  9.11872000  7.87797000
   4.76203000 10.77254000  4.00942000
   2.50693000  9.18828000  4.57467000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   77431
 k-point  2 :   0.2500 0.0000 0.0000  plane waves:   77456
 k-point  3 :   0.5000 0.0000 0.0000  plane waves:   77558

 maximum and minimum number of plane-waves per node :      7782     7695

 maximum number of plane-waves:     77558
 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
 NGZ is ok and might be reduce to 162

 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   156104. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      24583. kBytes
   fftplans  :      11690. kBytes
   grid      :      35363. kBytes
   one-center:        279. kBytes
   wavefun   :      54189. kBytes
 
     INWAV:  cpu time    6.4520: real time    6.4552
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 25   NGY = 81   NGZ = 81
  (NGX  =108   NGY  =336   NGZ  =336)
  gives a total of 164025 points

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


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


 Maximum index for augmentation-charges          741 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.125
 Maximum number of real-space cells 5x 2x 2
 Maximum number of reciprocal cells 2x 4x 4

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0042: real time    0.0051


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


    POTLOK:  cpu time    0.5146: real time    0.5439
    SETDIJ:  cpu time    0.0429: real time    0.0507
    TRIAL :  cpu time    7.5038: real time    7.5591
    CORREC:  cpu time    2.5101: real time    2.5142
    CHARGE:  cpu time    0.5231: real time    0.5237
    --------------------------------------------
      LOOP:  cpu time   11.1133: real time   11.2109

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6468976E+03  (-0.5730891E-06)
 number of electron     355.9999993 magnetization      23.9999997
 augmentation part       42.1103206 magnetization      16.6301697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.56589710
  Ewald energy   TEWEN  =     42237.26119056
  -Hartree energ DENC   =    -58699.70627783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1223.45616299
  PAW double counting   =     31627.10251291   -31753.60125907
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3898.76947131
  atomic energy  EATOM  =     18382.79359992
  ---------------------------------------------------
  free energy    TOTEN  =      -646.89764473 eV

  energy without entropy =     -646.89764473  energy(sigma->0) =     -646.89764473


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




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


    POTLOK:  cpu time    0.3975: real time    0.3978
    SETDIJ:  cpu time    0.0170: real time    0.0170
    TRIAL :  cpu time    7.4898: real time    7.4956
    CORREC:  cpu time    2.4601: real time    2.4613
    CHARGE:  cpu time    0.5082: real time    0.5087
    --------------------------------------------
      LOOP:  cpu time   10.8733: real time   10.8819

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5725487E-06  (-0.5013215E-06)
 number of electron     355.9999993 magnetization      23.9999997
 augmentation part       42.1103940 magnetization      16.6301855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.56589710
  Ewald energy   TEWEN  =     42237.26119056
  -Hartree energ DENC   =    -58699.70826163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1223.45619586
  PAW double counting   =     31627.13442039   -31753.63515035
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3898.76553715
  atomic energy  EATOM  =     18382.79359992
  ---------------------------------------------------
  free energy    TOTEN  =      -646.89764531 eV

  energy without entropy =     -646.89764531  energy(sigma->0) =     -646.89764531


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


  average scaling for gradient   1.0209


 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.5201  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -52.6503       2 -52.6496       3 -52.6472       4 -53.0867       5 -53.1350
       6 -53.1245       7 -40.5376       8 -40.5647       9 -40.6302      10 -40.4454
      11 -40.6705      12 -40.5559      13 -40.6722      14 -40.7693      15 -40.6548
      16 -40.8255      17 -40.6708      18 -40.6405      19 -40.4890      20 -40.5439
      21 -40.4839      22 -40.6882      23 -40.4879      24 -40.4189      25 -38.8541
      26 -39.0658      27 -39.0311      28 -39.1700      29 -58.8313      30 -58.8766
      31 -58.8192      32 -58.9917      33 -58.8285      34 -58.7524      35 -57.6359
      36 -57.6491      37 -57.6964      38 -57.5903      39 -57.7940      40 -57.6306
      41 -57.3313      42 -57.3517      43 -57.4144      44 -57.2732      45 -57.4947
      46 -57.3437      47 -57.4067      48 -57.4281      49 -57.4994      50 -57.4062
      51 -57.5794      52 -57.4432      53 -57.3816      54 -57.4532      55 -57.3637
      56 -57.5272      57 -57.3745      58 -57.3236      59 -57.1476      60 -57.2021
      61 -57.1349      62 -57.3355      63 -57.1545      64 -57.1065      65 -60.4640
      66 -60.4670      67 -60.4925      68 -60.4223      69 -60.6111      70 -60.4956
      71 -55.4012      72 -78.9512      73 -78.9778      74 -78.9480      75 -79.2928
      76 -79.1219      77 -79.1262      78 -79.7257      79 -79.7251      80 -79.7416
      81 -79.7355      82 -79.6423      83 -79.6522      84 -79.1684      85 -79.1828
      86 -79.1658      87 -79.2820      88 -79.2562      89 -78.9829      90 -77.8388
 
 
 
 E-fermi :  -2.5006     XC(G=0):  -3.3957     alpha+bet : -2.5277


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.0174      1.00000
      2     -26.0088      1.00000
      3     -25.8946      1.00000
      4     -25.8816      1.00000
      5     -25.8712      1.00000
      6     -25.7991      1.00000
      7     -24.2683      1.00000
      8     -24.0281      1.00000
      9     -24.0037      1.00000
     10     -23.9921      1.00000
     11     -23.9564      1.00000
     12     -23.9379      1.00000
     13     -23.5671      1.00000
     14     -23.5604      1.00000
     15     -23.4998      1.00000
     16     -23.4990      1.00000
     17     -23.4849      1.00000
     18     -23.4784      1.00000
     19     -20.4597      1.00000
     20     -20.1468      1.00000
     21     -20.0307      1.00000
     22     -19.9931      1.00000
     23     -19.5274      1.00000
     24     -19.4223      1.00000
     25     -19.3819      1.00000
     26     -17.7978      1.00000
     27     -17.6860      1.00000
     28     -17.6385      1.00000
     29     -17.5329      1.00000
     30     -17.4260      1.00000
     31     -17.3820      1.00000
     32     -17.2345      1.00000
     33     -17.1252      1.00000
     34     -17.0829      1.00000
     35     -16.1080      1.00000
     36     -15.9812      1.00000
     37     -15.9314      1.00000
     38     -14.7632      1.00000
     39     -14.6741      1.00000
     40     -14.6420      1.00000
     41     -14.4045      1.00000
     42     -14.3946      1.00000
     43     -14.3311      1.00000
     44     -14.2949      1.00000
     45     -13.8548      1.00000
     46     -13.6531      1.00000
     47     -13.6161      1.00000
     48     -13.3575      1.00000
     49     -13.2609      1.00000
     50     -13.2191      1.00000
     51     -12.9018      1.00000
     52     -12.8830      1.00000
     53     -12.6774      1.00000
     54     -12.6419      1.00000
     55     -12.5528      1.00000
     56     -12.4659      1.00000
     57     -12.0597      1.00000
     58     -12.0071      1.00000
     59     -11.8194      1.00000
     60     -11.4186      1.00000
     61     -11.4010      1.00000
     62     -11.3263      1.00000
     63     -11.1540      1.00000
     64     -11.1201      1.00000
     65     -11.0613      1.00000
     66     -10.9844      1.00000
     67     -10.9629      1.00000
     68     -10.8554      1.00000
     69     -10.8123      1.00000
     70     -10.7727      1.00000
     71     -10.7412      1.00000
     72     -10.4103      1.00000
     73     -10.3787      1.00000
     74     -10.3366      1.00000
     75     -10.3216      1.00000
     76     -10.2660      1.00000
     77     -10.1906      1.00000
     78     -10.0902      1.00000
     79     -10.0454      1.00000
     80     -10.0061      1.00000
     81      -9.9851      1.00000
     82      -9.9334      1.00000
     83      -9.7346      1.00000
     84      -9.7136      1.00000
     85      -9.6808      1.00000
     86      -9.5764      1.00000
     87      -9.5666      1.00000
     88      -9.5182      1.00000
     89      -9.4359      1.00000
     90      -8.9712      1.00000
     91      -8.9065      1.00000
     92      -8.8410      1.00000
     93      -8.8021      1.00000
     94      -8.7619      1.00000
     95      -8.7305      1.00000
     96      -8.6983      1.00000
     97      -8.6917      1.00000
     98      -8.6536      1.00000
     99      -8.6311      1.00000
    100      -8.5801      1.00000
    101      -8.5540      1.00000
    102      -8.4212      1.00000
    103      -8.3410      1.00000
    104      -8.2801      1.00000
    105      -8.1197      1.00000
    106      -7.9886      1.00000
    107      -7.9325      1.00000
    108      -7.9164      1.00000
    109      -7.8787      1.00000
    110      -7.7958      1.00000
    111      -7.7752      1.00000
    112      -7.7701      1.00000
    113      -7.6673      1.00000
    114      -7.6283      1.00000
    115      -7.5640      1.00000
    116      -7.5212      1.00000
    117      -7.4731      1.00000
    118      -7.4234      1.00000
    119      -7.4142      1.00000
    120      -7.3285      1.00000
    121      -7.2614      1.00000
    122      -7.2305      1.00000
    123      -7.1746      1.00000
    124      -7.1686      1.00000
    125      -7.0925      1.00000
    126      -7.0763      1.00000
    127      -6.9990      1.00000
    128      -6.9449      1.00000
    129      -6.9214      1.00000
    130      -6.8918      1.00000
    131      -6.8639      1.00000
    132      -6.8068      1.00000
    133      -6.7949      1.00000
    134      -6.7194      1.00000
    135      -6.6889      1.00000
    136      -6.6465      1.00000
    137      -6.5378      1.00000
    138      -6.5278      1.00000
    139      -6.4519      1.00000
    140      -6.4338      1.00000
    141      -6.4128      1.00000
    142      -6.3502      1.00000
    143      -6.2069      1.00000
    144      -6.1449      1.00000
    145      -6.1339      1.00000
    146      -6.0829      1.00000
    147      -5.9800      1.00000
    148      -5.8625      1.00000
    149      -5.8323      1.00000
    150      -5.8176      1.00000
    151      -5.7452      1.00000
    152      -5.6552      1.00000
    153      -5.5925      1.00000
    154      -5.5456      1.00000
    155      -5.4781      1.00000
    156      -5.4515      1.00000
    157      -5.3633      1.00000
    158      -5.3407      1.00000
    159      -5.3229      1.00000
    160      -5.3062      1.00000
    161      -5.2045      1.00000
    162      -5.0846      1.00000
    163      -5.0605      1.00000
    164      -5.0014      1.00000
    165      -4.9372      1.00000
    166      -4.9295      1.00000
    167      -4.9142      1.00000
    168      -4.8714      1.00000
    169      -4.8005      1.00000
    170      -4.7172      1.00000
    171      -4.7060      1.00000
    172      -4.6685      1.00000
    173      -4.6240      1.00000
    174      -4.5326      1.00000
    175      -4.5221      1.00000
    176      -4.5111      1.00000
    177      -4.3662      1.00000
    178      -4.3052      1.00000
    179      -4.2113      1.00000
    180      -3.9259      1.00000
    181      -3.8053      1.00000
    182      -3.7493      1.00000
    183      -3.6628      1.00000
    184      -3.6212      1.00000
    185      -3.5747      1.00000
    186      -3.4637      1.00000
    187      -3.4525      1.00000
    188      -3.2591      1.00000
    189      -3.1950      1.00000
    190      -3.1784      1.00000
    191      -2.0006      0.00000
    192      -0.9585      0.00000
    193      -0.8625      0.00000
    194      -0.8348      0.00000
    195      -0.8274      0.00000
    196      -0.7698      0.00000
    197      -0.6774      0.00000
    198      -0.1424      0.00000
    199      -0.0182      0.00000
    200       0.0166      0.00000
    201       0.6955      0.00000
    202       0.7216      0.00000
    203       0.7889      0.00000
    204       0.8478      0.00000
    205       0.8652      0.00000
    206       1.2840      0.00000
    207       1.3006      0.00000
    208       1.3198      0.00000
    209       1.4269      0.00000
    210       1.4668      0.00000
    211       1.5141      0.00000
    212       1.5971      0.00000
    213       1.6691      0.00000
    214       1.7740      0.00000
    215       2.0609      0.00000
    216       2.1645      0.00000
    217       2.2108      0.00000
    218       2.2479      0.00000
    219       2.2515      0.00000
    220       2.2898      0.00000
    221       2.3339      0.00000
    222       2.4594      0.00000
    223       2.5767      0.00000
    224       2.6363      0.00000
    225       2.7002      0.00000
    226       2.7214      0.00000
    227       2.7709      0.00000
    228       2.9369      0.00000
    229       2.9911      0.00000
    230       3.0923      0.00000
    231       3.1301      0.00000
    232       3.2564      0.00000
    233       3.2649      0.00000
    234       3.3409      0.00000
    235       3.3941      0.00000
    236       3.5102      0.00000
    237       3.6164      0.00000
    238       3.6205      0.00000
    239       3.6447      0.00000
    240       3.6969      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9977      1.00000
      2     -25.9901      1.00000
      3     -25.9086      1.00000
      4     -25.8837      1.00000
      5     -25.8812      1.00000
      6     -25.8009      1.00000
      7     -24.2817      1.00000
      8     -24.0520      1.00000
      9     -24.0234      1.00000
     10     -23.9989      1.00000
     11     -23.9880      1.00000
     12     -23.9305      1.00000
     13     -23.5619      1.00000
     14     -23.5400      1.00000
     15     -23.4905      1.00000
     16     -23.4859      1.00000
     17     -23.4733      1.00000
     18     -23.4611      1.00000
     19     -20.4594      1.00000
     20     -20.1409      1.00000
     21     -20.0246      1.00000
     22     -19.9872      1.00000
     23     -19.5256      1.00000
     24     -19.4208      1.00000
     25     -19.3819      1.00000
     26     -17.7853      1.00000
     27     -17.6805      1.00000
     28     -17.6358      1.00000
     29     -17.5490      1.00000
     30     -17.4429      1.00000
     31     -17.4005      1.00000
     32     -17.2358      1.00000
     33     -17.1273      1.00000
     34     -17.0840      1.00000
     35     -16.1044      1.00000
     36     -15.9918      1.00000
     37     -15.9395      1.00000
     38     -14.7774      1.00000
     39     -14.6897      1.00000
     40     -14.6544      1.00000
     41     -14.4038      1.00000
     42     -14.3736      1.00000
     43     -14.3108      1.00000
     44     -14.2673      1.00000
     45     -13.8238      1.00000
     46     -13.6668      1.00000
     47     -13.5744      1.00000
     48     -13.3639      1.00000
     49     -13.2745      1.00000
     50     -13.2247      1.00000
     51     -12.9445      1.00000
     52     -12.8003      1.00000
     53     -12.7286      1.00000
     54     -12.7051      1.00000
     55     -12.5944      1.00000
     56     -12.4624      1.00000
     57     -12.0205      1.00000
     58     -11.9405      1.00000
     59     -11.7760      1.00000
     60     -11.4261      1.00000
     61     -11.3906      1.00000
     62     -11.3254      1.00000
     63     -11.1858      1.00000
     64     -11.0971      1.00000
     65     -11.0662      1.00000
     66     -11.0226      1.00000
     67     -10.9829      1.00000
     68     -10.9079      1.00000
     69     -10.7956      1.00000
     70     -10.7018      1.00000
     71     -10.6469      1.00000
     72     -10.4904      1.00000
     73     -10.4129      1.00000
     74     -10.3527      1.00000
     75     -10.2707      1.00000
     76     -10.2106      1.00000
     77     -10.1346      1.00000
     78     -10.0815      1.00000
     79     -10.0219      1.00000
     80      -9.9477      1.00000
     81      -9.9120      1.00000
     82      -9.8193      1.00000
     83      -9.7161      1.00000
     84      -9.7020      1.00000
     85      -9.6831      1.00000
     86      -9.5877      1.00000
     87      -9.5502      1.00000
     88      -9.4807      1.00000
     89      -9.4130      1.00000
     90      -9.0862      1.00000
     91      -9.0009      1.00000
     92      -8.9665      1.00000
     93      -8.9296      1.00000
     94      -8.9033      1.00000
     95      -8.8878      1.00000
     96      -8.8353      1.00000
     97      -8.7876      1.00000
     98      -8.7087      1.00000
     99      -8.6427      1.00000
    100      -8.5708      1.00000
    101      -8.5458      1.00000
    102      -8.4510      1.00000
    103      -8.3685      1.00000
    104      -8.2786      1.00000
    105      -8.1333      1.00000
    106      -8.0031      1.00000
    107      -7.9837      1.00000
    108      -7.9429      1.00000
    109      -7.9006      1.00000
    110      -7.8131      1.00000
    111      -7.7618      1.00000
    112      -7.7058      1.00000
    113      -7.6237      1.00000
    114      -7.6013      1.00000
    115      -7.5454      1.00000
    116      -7.5091      1.00000
    117      -7.4498      1.00000
    118      -7.3973      1.00000
    119      -7.3616      1.00000
    120      -7.3031      1.00000
    121      -7.2533      1.00000
    122      -7.1638      1.00000
    123      -7.1234      1.00000
    124      -7.0734      1.00000
    125      -7.0383      1.00000
    126      -7.0032      1.00000
    127      -6.9714      1.00000
    128      -6.9202      1.00000
    129      -6.8415      1.00000
    130      -6.8218      1.00000
    131      -6.8108      1.00000
    132      -6.7995      1.00000
    133      -6.7896      1.00000
    134      -6.7302      1.00000
    135      -6.6990      1.00000
    136      -6.6436      1.00000
    137      -6.5944      1.00000
    138      -6.5561      1.00000
    139      -6.4864      1.00000
    140      -6.4659      1.00000
    141      -6.4096      1.00000
    142      -6.2616      1.00000
    143      -6.1965      1.00000
    144      -6.1554      1.00000
    145      -6.1272      1.00000
    146      -6.0580      1.00000
    147      -5.9411      1.00000
    148      -5.8417      1.00000
    149      -5.8148      1.00000
    150      -5.7788      1.00000
    151      -5.7445      1.00000
    152      -5.7165      1.00000
    153      -5.6281      1.00000
    154      -5.5729      1.00000
    155      -5.4754      1.00000
    156      -5.4503      1.00000
    157      -5.4389      1.00000
    158      -5.3681      1.00000
    159      -5.3304      1.00000
    160      -5.2792      1.00000
    161      -5.2099      1.00000
    162      -5.0933      1.00000
    163      -5.0595      1.00000
    164      -5.0315      1.00000
    165      -4.9912      1.00000
    166      -4.9389      1.00000
    167      -4.9156      1.00000
    168      -4.8462      1.00000
    169      -4.7860      1.00000
    170      -4.7242      1.00000
    171      -4.7052      1.00000
    172      -4.6517      1.00000
    173      -4.6143      1.00000
    174      -4.5256      1.00000
    175      -4.5092      1.00000
    176      -4.4820      1.00000
    177      -4.3898      1.00000
    178      -4.2604      1.00000
    179      -4.2148      1.00000
    180      -3.9794      1.00000
    181      -3.8217      1.00000
    182      -3.7514      1.00000
    183      -3.6677      1.00000
    184      -3.6370      1.00000
    185      -3.6058      1.00000
    186      -3.5392      1.00000
    187      -3.4333      1.00000
    188      -3.3125      1.00000
    189      -3.2630      1.00000
    190      -3.1216      1.00000
    191      -2.0139      0.00000
    192      -0.9740      0.00000
    193      -0.8817      0.00000
    194      -0.8450      0.00000
    195      -0.8224      0.00000
    196      -0.7481      0.00000
    197      -0.6525      0.00000
    198      -0.1151      0.00000
    199       0.0175      0.00000
    200       0.0525      0.00000
    201       0.7607      0.00000
    202       0.8370      0.00000
    203       0.9037      0.00000
    204       0.9338      0.00000
    205       0.9758      0.00000
    206       1.3168      0.00000
    207       1.4277      0.00000
    208       1.4428      0.00000
    209       1.4897      0.00000
    210       1.5655      0.00000
    211       1.6139      0.00000
    212       1.6997      0.00000
    213       1.7603      0.00000
    214       1.8782      0.00000
    215       2.0247      0.00000
    216       2.1037      0.00000
    217       2.1534      0.00000
    218       2.1972      0.00000
    219       2.3379      0.00000
    220       2.3778      0.00000
    221       2.4447      0.00000
    222       2.4905      0.00000
    223       2.5490      0.00000
    224       2.6008      0.00000
    225       2.6796      0.00000
    226       2.7143      0.00000
    227       2.7965      0.00000
    228       2.8432      0.00000
    229       2.9779      0.00000
    230       3.0557      0.00000
    231       3.1090      0.00000
    232       3.1704      0.00000
    233       3.2100      0.00000
    234       3.2552      0.00000
    235       3.4057      0.00000
    236       3.4459      0.00000
    237       3.5201      0.00000
    238       3.5856      0.00000
    239       3.6869      0.00000
    240       3.7843      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9695      1.00000
      2     -25.9541      1.00000
      3     -25.9395      1.00000
      4     -25.9052      1.00000
      5     -25.8812      1.00000
      6     -25.8022      1.00000
      7     -24.2946      1.00000
      8     -24.0723      1.00000
      9     -24.0420      1.00000
     10     -24.0088      1.00000
     11     -24.0077      1.00000
     12     -23.9329      1.00000
     13     -23.5544      1.00000
     14     -23.5256      1.00000
     15     -23.4806      1.00000
     16     -23.4712      1.00000
     17     -23.4662      1.00000
     18     -23.4420      1.00000
     19     -20.4591      1.00000
     20     -20.1349      1.00000
     21     -20.0185      1.00000
     22     -19.9812      1.00000
     23     -19.5238      1.00000
     24     -19.4192      1.00000
     25     -19.3820      1.00000
     26     -17.7726      1.00000
     27     -17.6744      1.00000
     28     -17.6338      1.00000
     29     -17.5643      1.00000
     30     -17.4592      1.00000
     31     -17.4185      1.00000
     32     -17.2375      1.00000
     33     -17.1299      1.00000
     34     -17.0860      1.00000
     35     -16.0984      1.00000
     36     -16.0039      1.00000
     37     -15.9475      1.00000
     38     -14.7893      1.00000
     39     -14.7029      1.00000
     40     -14.6633      1.00000
     41     -14.4037      1.00000
     42     -14.3547      1.00000
     43     -14.2917      1.00000
     44     -14.2438      1.00000
     45     -13.7847      1.00000
     46     -13.6883      1.00000
     47     -13.5415      1.00000
     48     -13.3710      1.00000
     49     -13.2926      1.00000
     50     -13.2347      1.00000
     51     -12.8952      1.00000
     52     -12.8278      1.00000
     53     -12.7637      1.00000
     54     -12.7068      1.00000
     55     -12.6971      1.00000
     56     -12.4363      1.00000
     57     -11.9697      1.00000
     58     -11.8271      1.00000
     59     -11.7996      1.00000
     60     -11.4286      1.00000
     61     -11.3761      1.00000
     62     -11.2922      1.00000
     63     -11.2108      1.00000
     64     -11.0958      1.00000
     65     -11.0611      1.00000
     66     -11.0401      1.00000
     67     -10.9888      1.00000
     68     -10.9125      1.00000
     69     -10.7694      1.00000
     70     -10.6601      1.00000
     71     -10.5972      1.00000
     72     -10.5467      1.00000
     73     -10.4939      1.00000
     74     -10.4045      1.00000
     75     -10.1596      1.00000
     76     -10.1234      1.00000
     77     -10.0824      1.00000
     78     -10.0599      1.00000
     79      -9.9800      1.00000
     80      -9.8736      1.00000
     81      -9.8367      1.00000
     82      -9.7546      1.00000
     83      -9.7394      1.00000
     84      -9.7145      1.00000
     85      -9.6711      1.00000
     86      -9.6357      1.00000
     87      -9.5342      1.00000
     88      -9.4515      1.00000
     89      -9.3804      1.00000
     90      -9.2274      1.00000
     91      -9.1560      1.00000
     92      -9.1060      1.00000
     93      -9.0749      1.00000
     94      -9.0605      1.00000
     95      -8.9775      1.00000
     96      -8.9363      1.00000
     97      -8.8158      1.00000
     98      -8.7163      1.00000
     99      -8.6305      1.00000
    100      -8.5708      1.00000
    101      -8.5384      1.00000
    102      -8.4614      1.00000
    103      -8.3863      1.00000
    104      -8.2810      1.00000
    105      -8.1424      1.00000
    106      -8.0511      1.00000
    107      -8.0122      1.00000
    108      -7.9685      1.00000
    109      -7.9306      1.00000
    110      -7.8112      1.00000
    111      -7.6911      1.00000
    112      -7.6389      1.00000
    113      -7.5942      1.00000
    114      -7.5804      1.00000
    115      -7.5392      1.00000
    116      -7.4910      1.00000
    117      -7.4513      1.00000
    118      -7.4007      1.00000
    119      -7.3297      1.00000
    120      -7.2678      1.00000
    121      -7.2121      1.00000
    122      -7.1564      1.00000
    123      -7.0934      1.00000
    124      -7.0401      1.00000
    125      -6.9901      1.00000
    126      -6.9703      1.00000
    127      -6.9510      1.00000
    128      -6.8912      1.00000
    129      -6.8467      1.00000
    130      -6.8154      1.00000
    131      -6.8082      1.00000
    132      -6.7512      1.00000
    133      -6.7187      1.00000
    134      -6.7079      1.00000
    135      -6.6995      1.00000
    136      -6.6685      1.00000
    137      -6.6602      1.00000
    138      -6.5571      1.00000
    139      -6.4455      1.00000
    140      -6.3489      1.00000
    141      -6.2763      1.00000
    142      -6.2707      1.00000
    143      -6.2010      1.00000
    144      -6.1384      1.00000
    145      -6.0787      1.00000
    146      -6.0011      1.00000
    147      -5.9934      1.00000
    148      -5.9599      1.00000
    149      -5.8226      1.00000
    150      -5.7735      1.00000
    151      -5.7477      1.00000
    152      -5.7411      1.00000
    153      -5.6530      1.00000
    154      -5.5687      1.00000
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    156      -5.4968      1.00000
    157      -5.4248      1.00000
    158      -5.3535      1.00000
    159      -5.2906      1.00000
    160      -5.2730      1.00000
    161      -5.2013      1.00000
    162      -5.1212      1.00000
    163      -5.0693      1.00000
    164      -5.0420      1.00000
    165      -5.0128      1.00000
    166      -4.9517      1.00000
    167      -4.9086      1.00000
    168      -4.8701      1.00000
    169      -4.7464      1.00000
    170      -4.7365      1.00000
    171      -4.7011      1.00000
    172      -4.6791      1.00000
    173      -4.5987      1.00000
    174      -4.5294      1.00000
    175      -4.5086      1.00000
    176      -4.4713      1.00000
    177      -4.3328      1.00000
    178      -4.2606      1.00000
    179      -4.2161      1.00000
    180      -4.0344      1.00000
    181      -3.8500      1.00000
    182      -3.7586      1.00000
    183      -3.6957      1.00000
    184      -3.6614      1.00000
    185      -3.6427      1.00000
    186      -3.5656      1.00000
    187      -3.4349      1.00000
    188      -3.3352      1.00000
    189      -3.2852      1.00000
    190      -3.1046      1.00000
    191      -2.0277      0.00000
    192      -0.9924      0.00000
    193      -0.9001      0.00000
    194      -0.8615      0.00000
    195      -0.8123      0.00000
    196      -0.7301      0.00000
    197      -0.6327      0.00000
    198      -0.0742      0.00000
    199       0.0629      0.00000
    200       0.1000      0.00000
    201       0.8419      0.00000
    202       0.9267      0.00000
    203       1.0123      0.00000
    204       1.0939      0.00000
    205       1.3129      0.00000
    206       1.3354      0.00000
    207       1.4542      0.00000
    208       1.4894      0.00000
    209       1.5411      0.00000
    210       1.5823      0.00000
    211       1.8399      0.00000
    212       1.9251      0.00000
    213       1.9490      0.00000
    214       1.9768      0.00000
    215       1.9930      0.00000
    216       2.0103      0.00000
    217       2.0843      0.00000
    218       2.1451      0.00000
    219       2.1999      0.00000
    220       2.3032      0.00000
    221       2.4200      0.00000
    222       2.4955      0.00000
    223       2.5242      0.00000
    224       2.6149      0.00000
    225       2.7042      0.00000
    226       2.7734      0.00000
    227       2.8122      0.00000
    228       2.9130      0.00000
    229       2.9540      0.00000
    230       2.9961      0.00000
    231       3.0444      0.00000
    232       3.1075      0.00000
    233       3.1161      0.00000
    234       3.1614      0.00000
    235       3.2462      0.00000
    236       3.2740      0.00000
    237       3.3147      0.00000
    238       3.4636      0.00000
    239       3.5570      0.00000
    240       3.6240      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9071      1.00000
      2     -25.8923      1.00000
      3     -25.7837      1.00000
      4     -25.7699      1.00000
      5     -25.7537      1.00000
      6     -25.6695      1.00000
      7     -24.0840      1.00000
      8     -23.8903      1.00000
      9     -23.8314      1.00000
     10     -23.8316      1.00000
     11     -23.7830      1.00000
     12     -23.7638      1.00000
     13     -23.4607      1.00000
     14     -23.3948      1.00000
     15     -23.3610      1.00000
     16     -23.3439      1.00000
     17     -23.3403      1.00000
     18     -23.3389      1.00000
     19     -20.1278      1.00000
     20     -20.0143      1.00000
     21     -19.9768      1.00000
     22     -19.6421      1.00000
     23     -19.5006      1.00000
     24     -19.3976      1.00000
     25     -19.3563      1.00000
     26     -17.7636      1.00000
     27     -17.6529      1.00000
     28     -17.6053      1.00000
     29     -17.5145      1.00000
     30     -17.4055      1.00000
     31     -17.3619      1.00000
     32     -17.2107      1.00000
     33     -17.1033      1.00000
     34     -17.0604      1.00000
     35     -16.0671      1.00000
     36     -15.9476      1.00000
     37     -15.8967      1.00000
     38     -14.7258      1.00000
     39     -14.6277      1.00000
     40     -14.5920      1.00000
     41     -14.4027      1.00000
     42     -14.3440      1.00000
     43     -14.2651      1.00000
     44     -14.2266      1.00000
     45     -13.7840      1.00000
     46     -13.6090      1.00000
     47     -13.5634      1.00000
     48     -13.3173      1.00000
     49     -13.2187      1.00000
     50     -13.1746      1.00000
     51     -12.8226      1.00000
     52     -12.7396      1.00000
     53     -12.5641      1.00000
     54     -12.5396      1.00000
     55     -12.3628      1.00000
     56     -12.2954      1.00000
     57     -11.9045      1.00000
     58     -11.8509      1.00000
     59     -11.6735      1.00000
     60     -11.2622      1.00000
     61     -11.2439      1.00000
     62     -11.0813      1.00000
     63     -10.9636      1.00000
     64     -10.9534      1.00000
     65     -10.9022      1.00000
     66     -10.8355      1.00000
     67     -10.8084      1.00000
     68     -10.7058      1.00000
     69     -10.6675      1.00000
     70     -10.6385      1.00000
     71     -10.5755      1.00000
     72     -10.2983      1.00000
     73     -10.2666      1.00000
     74     -10.2350      1.00000
     75     -10.2210      1.00000
     76     -10.1701      1.00000
     77     -10.0970      1.00000
     78      -9.9285      1.00000
     79      -9.9108      1.00000
     80      -9.8809      1.00000
     81      -9.8547      1.00000
     82      -9.7967      1.00000
     83      -9.6060      1.00000
     84      -9.6003      1.00000
     85      -9.5791      1.00000
     86      -9.4702      1.00000
     87      -9.4660      1.00000
     88      -9.4095      1.00000
     89      -9.3504      1.00000
     90      -8.8783      1.00000
     91      -8.7577      1.00000
     92      -8.7271      1.00000
     93      -8.6961      1.00000
     94      -8.6679      1.00000
     95      -8.6546      1.00000
     96      -8.6111      1.00000
     97      -8.5504      1.00000
     98      -8.5014      1.00000
     99      -8.4774      1.00000
    100      -8.4060      1.00000
    101      -8.3808      1.00000
    102      -8.3154      1.00000
    103      -8.2293      1.00000
    104      -8.1753      1.00000
    105      -7.7809      1.00000
    106      -7.7385      1.00000
    107      -7.6510      1.00000
    108      -7.6090      1.00000
    109      -7.5618      1.00000
    110      -7.5184      1.00000
    111      -7.4677      1.00000
    112      -7.4313      1.00000
    113      -7.3763      1.00000
    114      -7.3272      1.00000
    115      -7.2330      1.00000
    116      -7.2126      1.00000
    117      -7.1329      1.00000
    118      -7.0777      1.00000
    119      -7.0400      1.00000
    120      -7.0141      1.00000
    121      -6.9341      1.00000
    122      -6.8827      1.00000
    123      -6.8465      1.00000
    124      -6.8134      1.00000
    125      -6.7831      1.00000
    126      -6.7389      1.00000
    127      -6.7066      1.00000
    128      -6.5681      1.00000
    129      -6.5319      1.00000
    130      -6.4469      1.00000
    131      -6.3847      1.00000
    132      -6.3342      1.00000
    133      -6.2834      1.00000
    134      -6.2044      1.00000
    135      -6.1340      1.00000
    136      -6.0890      1.00000
    137      -6.0186      1.00000
    138      -5.8980      1.00000
    139      -5.8869      1.00000
    140      -5.8399      1.00000
    141      -5.6934      1.00000
    142      -5.6619      1.00000
    143      -5.5243      1.00000
    144      -5.4834      1.00000
    145      -5.4521      1.00000
    146      -5.2123      1.00000
    147      -5.1385      1.00000
    148      -5.1101      1.00000
    149      -5.0687      1.00000
    150      -5.0192      1.00000
    151      -5.0134      1.00000
    152      -4.9566      1.00000
    153      -4.9285      1.00000
    154      -4.9018      1.00000
    155      -4.7930      1.00000
    156      -4.7090      1.00000
    157      -4.6519      1.00000
    158      -4.5410      1.00000
    159      -3.7541      1.00000
    160      -3.7233      1.00000
    161      -3.5902      1.00000
    162      -3.0053      1.00000
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    164      -2.8761      1.00000
    165      -2.8114      1.00000
    166      -2.5435      1.00000
    167      -2.4476      0.00000
    168      -2.2719      0.00000
    169      -2.2278      0.00000
    170      -2.0507      0.00000
    171      -1.9677      0.00000
    172      -1.9229      0.00000
    173      -1.9207      0.00000
    174      -1.8650      0.00000
    175      -1.7993      0.00000
    176      -1.7228      0.00000
    177      -1.7218      0.00000
    178      -1.5213      0.00000
    179      -1.5048      0.00000
    180      -1.4123      0.00000
    181      -1.3543      0.00000
    182      -1.3379      0.00000
    183      -1.2723      0.00000
    184      -1.2670      0.00000
    185      -1.1384      0.00000
    186      -0.9330      0.00000
    187      -0.7875      0.00000
    188      -0.7413      0.00000
    189      -0.7048      0.00000
    190      -0.6823      0.00000
    191      -0.6526      0.00000
    192      -0.5566      0.00000
    193      -0.5026      0.00000
    194      -0.4186      0.00000
    195      -0.3520      0.00000
    196      -0.3250      0.00000
    197      -0.3079      0.00000
    198       0.0131      0.00000
    199       0.0942      0.00000
    200       0.1682      0.00000
    201       0.7778      0.00000
    202       0.8975      0.00000
    203       0.9249      0.00000
    204       0.9693      0.00000
    205       1.1532      0.00000
    206       1.3694      0.00000
    207       1.3994      0.00000
    208       1.4098      0.00000
    209       1.5219      0.00000
    210       1.5574      0.00000
    211       1.5895      0.00000
    212       1.7338      0.00000
    213       1.8184      0.00000
    214       1.9746      0.00000
    215       2.1746      0.00000
    216       2.2341      0.00000
    217       2.2498      0.00000
    218       2.2936      0.00000
    219       2.3214      0.00000
    220       2.3558      0.00000
    221       2.3990      0.00000
    222       2.5186      0.00000
    223       2.7009      0.00000
    224       2.7531      0.00000
    225       2.8145      0.00000
    226       2.8931      0.00000
    227       2.9157      0.00000
    228       3.1112      0.00000
    229       3.1622      0.00000
    230       3.2071      0.00000
    231       3.3093      0.00000
    232       3.3317      0.00000
    233       3.3774      0.00000
    234       3.5324      0.00000
    235       3.5985      0.00000
    236       3.7089      0.00000
    237       3.7361      0.00000
    238       3.7820      0.00000
    239       3.8063      0.00000
    240       3.8669      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.8902      1.00000
      2     -25.8746      1.00000
      3     -25.7971      1.00000
      4     -25.7691      1.00000
      5     -25.7644      1.00000
      6     -25.6702      1.00000
      7     -24.0985      1.00000
      8     -23.9111      1.00000
      9     -23.8527      1.00000
     10     -23.8407      1.00000
     11     -23.8158      1.00000
     12     -23.7570      1.00000
     13     -23.4520      1.00000
     14     -23.3783      1.00000
     15     -23.3494      1.00000
     16     -23.3312      1.00000
     17     -23.3264      1.00000
     18     -23.3221      1.00000
     19     -20.1219      1.00000
     20     -20.0081      1.00000
     21     -19.9706      1.00000
     22     -19.6417      1.00000
     23     -19.4988      1.00000
     24     -19.3961      1.00000
     25     -19.3564      1.00000
     26     -17.7515      1.00000
     27     -17.6472      1.00000
     28     -17.6024      1.00000
     29     -17.5309      1.00000
     30     -17.4228      1.00000
     31     -17.3807      1.00000
     32     -17.2121      1.00000
     33     -17.1053      1.00000
     34     -17.0617      1.00000
     35     -16.0642      1.00000
     36     -15.9572      1.00000
     37     -15.9051      1.00000
     38     -14.7384      1.00000
     39     -14.6413      1.00000
     40     -14.6042      1.00000
     41     -14.4027      1.00000
     42     -14.3209      1.00000
     43     -14.2442      1.00000
     44     -14.1950      1.00000
     45     -13.7542      1.00000
     46     -13.6104      1.00000
     47     -13.5303      1.00000
     48     -13.3227      1.00000
     49     -13.2298      1.00000
     50     -13.1779      1.00000
     51     -12.8448      1.00000
     52     -12.6797      1.00000
     53     -12.6361      1.00000
     54     -12.5896      1.00000
     55     -12.4243      1.00000
     56     -12.2823      1.00000
     57     -11.8690      1.00000
     58     -11.7779      1.00000
     59     -11.6294      1.00000
     60     -11.2519      1.00000
     61     -11.2235      1.00000
     62     -11.1117      1.00000
     63     -10.9838      1.00000
     64     -10.9652      1.00000
     65     -10.9105      1.00000
     66     -10.8551      1.00000
     67     -10.8297      1.00000
     68     -10.7584      1.00000
     69     -10.6218      1.00000
     70     -10.5497      1.00000
     71     -10.4974      1.00000
     72     -10.3563      1.00000
     73     -10.3034      1.00000
     74     -10.2500      1.00000
     75     -10.1672      1.00000
     76     -10.1066      1.00000
     77     -10.0269      1.00000
     78      -9.9339      1.00000
     79      -9.8932      1.00000
     80      -9.8210      1.00000
     81      -9.7933      1.00000
     82      -9.7116      1.00000
     83      -9.6192      1.00000
     84      -9.5840      1.00000
     85      -9.5580      1.00000
     86      -9.4894      1.00000
     87      -9.4490      1.00000
     88      -9.3780      1.00000
     89      -9.3229      1.00000
     90      -9.0359      1.00000
     91      -8.9454      1.00000
     92      -8.8887      1.00000
     93      -8.8740      1.00000
     94      -8.8500      1.00000
     95      -8.7945      1.00000
     96      -8.6764      1.00000
     97      -8.5654      1.00000
     98      -8.5033      1.00000
     99      -8.4595      1.00000
    100      -8.4032      1.00000
    101      -8.3735      1.00000
    102      -8.3291      1.00000
    103      -8.2566      1.00000
    104      -8.1862      1.00000
    105      -7.7535      1.00000
    106      -7.6723      1.00000
    107      -7.6408      1.00000
    108      -7.6121      1.00000
    109      -7.5463      1.00000
    110      -7.4949      1.00000
    111      -7.4550      1.00000
    112      -7.3914      1.00000
    113      -7.3329      1.00000
    114      -7.3006      1.00000
    115      -7.2512      1.00000
    116      -7.2268      1.00000
    117      -7.1149      1.00000
    118      -7.0611      1.00000
    119      -6.9620      1.00000
    120      -6.9503      1.00000
    121      -6.9075      1.00000
    122      -6.8541      1.00000
    123      -6.8387      1.00000
    124      -6.8070      1.00000
    125      -6.7523      1.00000
    126      -6.6956      1.00000
    127      -6.6193      1.00000
    128      -6.5647      1.00000
    129      -6.4599      1.00000
    130      -6.4228      1.00000
    131      -6.3717      1.00000
    132      -6.3206      1.00000
    133      -6.2836      1.00000
    134      -6.2270      1.00000
    135      -6.1320      1.00000
    136      -6.0852      1.00000
    137      -6.0359      1.00000
    138      -6.0145      1.00000
    139      -5.9082      1.00000
    140      -5.7713      1.00000
    141      -5.6767      1.00000
    142      -5.5933      1.00000
    143      -5.5117      1.00000
    144      -5.4972      1.00000
    145      -5.4436      1.00000
    146      -5.2351      1.00000
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    148      -5.1187      1.00000
    149      -5.0684      1.00000
    150      -5.0360      1.00000
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    152      -4.9689      1.00000
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    167      -2.3876      0.00000
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    179      -1.4655      0.00000
    180      -1.4268      0.00000
    181      -1.3725      0.00000
    182      -1.3546      0.00000
    183      -1.3023      0.00000
    184      -1.2880      0.00000
    185      -1.1514      0.00000
    186      -0.9842      0.00000
    187      -0.8876      0.00000
    188      -0.7586      0.00000
    189      -0.7297      0.00000
    190      -0.6559      0.00000
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    192      -0.5541      0.00000
    193      -0.4629      0.00000
    194      -0.3750      0.00000
    195      -0.3562      0.00000
    196      -0.3372      0.00000
    197      -0.3139      0.00000
    198       0.0407      0.00000
    199       0.1235      0.00000
    200       0.2079      0.00000
    201       0.8505      0.00000
    202       0.9565      0.00000
    203       1.0033      0.00000
    204       1.1419      0.00000
    205       1.3135      0.00000
    206       1.4296      0.00000
    207       1.5148      0.00000
    208       1.5457      0.00000
    209       1.5886      0.00000
    210       1.6236      0.00000
    211       1.7191      0.00000
    212       1.8719      0.00000
    213       1.9256      0.00000
    214       2.0204      0.00000
    215       2.1385      0.00000
    216       2.2026      0.00000
    217       2.2642      0.00000
    218       2.3983      0.00000
    219       2.4082      0.00000
    220       2.4653      0.00000
    221       2.4944      0.00000
    222       2.5530      0.00000
    223       2.6392      0.00000
    224       2.6968      0.00000
    225       2.8017      0.00000
    226       2.8174      0.00000
    227       2.9614      0.00000
    228       3.0027      0.00000
    229       3.0681      0.00000
    230       3.1217      0.00000
    231       3.1936      0.00000
    232       3.2584      0.00000
    233       3.3323      0.00000
    234       3.3557      0.00000
    235       3.4606      0.00000
    236       3.5182      0.00000
    237       3.6241      0.00000
    238       3.6878      0.00000
    239       3.7830      0.00000
    240       3.8535      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.8685      1.00000
      2     -25.8413      1.00000
      3     -25.8256      1.00000
      4     -25.7802      1.00000
      5     -25.7688      1.00000
      6     -25.6708      1.00000
      7     -24.1125      1.00000
      8     -23.9298      1.00000
      9     -23.8723      1.00000
     10     -23.8506      1.00000
     11     -23.8377      1.00000
     12     -23.7602      1.00000
     13     -23.4440      1.00000
     14     -23.3639      1.00000
     15     -23.3386      1.00000
     16     -23.3216      1.00000
     17     -23.3119      1.00000
     18     -23.3036      1.00000
     19     -20.1159      1.00000
     20     -20.0019      1.00000
     21     -19.9644      1.00000
     22     -19.6414      1.00000
     23     -19.4971      1.00000
     24     -19.3947      1.00000
     25     -19.3566      1.00000
     26     -17.7393      1.00000
     27     -17.6407      1.00000
     28     -17.6002      1.00000
     29     -17.5463      1.00000
     30     -17.4396      1.00000
     31     -17.3990      1.00000
     32     -17.2140      1.00000
     33     -17.1081      1.00000
     34     -17.0638      1.00000
     35     -16.0591      1.00000
     36     -15.9678      1.00000
     37     -15.9134      1.00000
     38     -14.7489      1.00000
     39     -14.6534      1.00000
     40     -14.6125      1.00000
     41     -14.4027      1.00000
     42     -14.3003      1.00000
     43     -14.2246      1.00000
     44     -14.1680      1.00000
     45     -13.7169      1.00000
     46     -13.6213      1.00000
     47     -13.5008      1.00000
     48     -13.3271      1.00000
     49     -13.2447      1.00000
     50     -13.1877      1.00000
     51     -12.8115      1.00000
     52     -12.7361      1.00000
     53     -12.6423      1.00000
     54     -12.5747      1.00000
     55     -12.5465      1.00000
     56     -12.2617      1.00000
     57     -11.8224      1.00000
     58     -11.6666      1.00000
     59     -11.6354      1.00000
     60     -11.2554      1.00000
     61     -11.1627      1.00000
     62     -11.1041      1.00000
     63     -11.0175      1.00000
     64     -10.9777      1.00000
     65     -10.9032      1.00000
     66     -10.8689      1.00000
     67     -10.8438      1.00000
     68     -10.7498      1.00000
     69     -10.5801      1.00000
     70     -10.4990      1.00000
     71     -10.4611      1.00000
     72     -10.4107      1.00000
     73     -10.3759      1.00000
     74     -10.3002      1.00000
     75     -10.0523      1.00000
     76      -9.9975      1.00000
     77      -9.9727      1.00000
     78      -9.9393      1.00000
     79      -9.8580      1.00000
     80      -9.7683      1.00000
     81      -9.7210      1.00000
     82      -9.6640      1.00000
     83      -9.6124      1.00000
     84      -9.6095      1.00000
     85      -9.5706      1.00000
     86      -9.5357      1.00000
     87      -9.4280      1.00000
     88      -9.3526      1.00000
     89      -9.2855      1.00000
     90      -9.1930      1.00000
     91      -9.1092      1.00000
     92      -9.0754      1.00000
     93      -9.0433      1.00000
     94      -9.0037      1.00000
     95      -8.9214      1.00000
     96      -8.6691      1.00000
     97      -8.5897      1.00000
     98      -8.5296      1.00000
     99      -8.4571      1.00000
    100      -8.3960      1.00000
    101      -8.3561      1.00000
    102      -8.3111      1.00000
    103      -8.2669      1.00000
    104      -8.2000      1.00000
    105      -7.7045      1.00000
    106      -7.6639      1.00000
    107      -7.6157      1.00000
    108      -7.5845      1.00000
    109      -7.5181      1.00000
    110      -7.5034      1.00000
    111      -7.4144      1.00000
    112      -7.4044      1.00000
    113      -7.3232      1.00000
    114      -7.2964      1.00000
    115      -7.2776      1.00000
    116      -7.2174      1.00000
    117      -7.1237      1.00000
    118      -7.0364      1.00000
    119      -6.8968      1.00000
    120      -6.8871      1.00000
    121      -6.8771      1.00000
    122      -6.8290      1.00000
    123      -6.8018      1.00000
    124      -6.7799      1.00000
    125      -6.6922      1.00000
    126      -6.6624      1.00000
    127      -6.5660      1.00000
    128      -6.5530      1.00000
    129      -6.4744      1.00000
    130      -6.4565      1.00000
    131      -6.3700      1.00000
    132      -6.3201      1.00000
    133      -6.2762      1.00000
    134      -6.2624      1.00000
    135      -6.1665      1.00000
    136      -6.1121      1.00000
    137      -6.0569      1.00000
    138      -5.8755      1.00000
    139      -5.8386      1.00000
    140      -5.8287      1.00000
    141      -5.6402      1.00000
    142      -5.5656      1.00000
    143      -5.5067      1.00000
    144      -5.4829      1.00000
    145      -5.3538      1.00000
    146      -5.3225      1.00000
    147      -5.3001      1.00000
    148      -5.1397      1.00000
    149      -5.0797      1.00000
    150      -5.0497      1.00000
    151      -5.0108      1.00000
    152      -4.9859      1.00000
    153      -4.9762      1.00000
    154      -4.9192      1.00000
    155      -4.8306      1.00000
    156      -4.7082      1.00000
    157      -4.5630      1.00000
    158      -4.5558      1.00000
    159      -3.7507      1.00000
    160      -3.6338      1.00000
    161      -3.5915      1.00000
    162      -3.1614      1.00000
    163      -3.0758      1.00000
    164      -2.8633      1.00000
    165      -2.7331      1.00000
    166      -2.7209      1.00000
    167      -2.3754      0.00000
    168      -2.3156      0.00000
    169      -2.2255      0.00000
    170      -2.0653      0.00000
    171      -1.9656      0.00000
    172      -1.9607      0.00000
    173      -1.9555      0.00000
    174      -1.8860      0.00000
    175      -1.6894      0.00000
    176      -1.6789      0.00000
    177      -1.6243      0.00000
    178      -1.4930      0.00000
    179      -1.4454      0.00000
    180      -1.4159      0.00000
    181      -1.3727      0.00000
    182      -1.3481      0.00000
    183      -1.3376      0.00000
    184      -1.3193      0.00000
    185      -1.1605      0.00000
    186      -1.0374      0.00000
    187      -0.9504      0.00000
    188      -0.7791      0.00000
    189      -0.7453      0.00000
    190      -0.6544      0.00000
    191      -0.5564      0.00000
    192      -0.5412      0.00000
    193      -0.4304      0.00000
    194      -0.3886      0.00000
    195      -0.3674      0.00000
    196      -0.3584      0.00000
    197      -0.2936      0.00000
    198       0.0926      0.00000
    199       0.1684      0.00000
    200       0.2696      0.00000
    201       0.9376      0.00000
    202       1.0346      0.00000
    203       1.0936      0.00000
    204       1.3952      0.00000
    205       1.5143      0.00000
    206       1.5538      0.00000
    207       1.6296      0.00000
    208       1.6891      0.00000
    209       1.7055      0.00000
    210       1.8113      0.00000
    211       1.9339      0.00000
    212       1.9878      0.00000
    213       2.0165      0.00000
    214       2.0848      0.00000
    215       2.0937      0.00000
    216       2.1451      0.00000
    217       2.1546      0.00000
    218       2.2163      0.00000
    219       2.2837      0.00000
    220       2.3888      0.00000
    221       2.5453      0.00000
    222       2.5812      0.00000
    223       2.6323      0.00000
    224       2.7416      0.00000
    225       2.7900      0.00000
    226       2.8403      0.00000
    227       2.8952      0.00000
    228       2.9872      0.00000
    229       3.0029      0.00000
    230       3.0754      0.00000
    231       3.1088      0.00000
    232       3.1506      0.00000
    233       3.1789      0.00000
    234       3.2548      0.00000
    235       3.3336      0.00000
    236       3.3747      0.00000
    237       3.4326      0.00000
    238       3.5300      0.00000
    239       3.6704      0.00000
    240       3.7128      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
-11.899  -0.203   0.033   0.017   0.097 -12.258  -0.197   0.032
 -0.203 -12.105  -0.067  -0.115  -0.017  -0.197 -12.458  -0.066
  0.033  -0.067 -12.013  -0.005  -0.174   0.032  -0.066 -12.368
  0.017  -0.115  -0.005 -11.996  -0.098   0.016  -0.113  -0.005
  0.097  -0.017  -0.174  -0.098 -12.011   0.095  -0.016  -0.170
-12.258  -0.197   0.032   0.016   0.095 -12.579  -0.192   0.031
 -0.197 -12.458  -0.066  -0.113  -0.016  -0.192 -12.773  -0.064
  0.032  -0.066 -12.368  -0.005  -0.170   0.031  -0.064 -12.685
  0.016  -0.113  -0.005 -12.351  -0.095   0.015  -0.110  -0.005
  0.095  -0.016  -0.170  -0.095 -12.366   0.092  -0.015  -0.165
  0.017  -0.005   0.015   0.043  -0.033   0.017  -0.005   0.015
  0.030  -0.011   0.029   0.081  -0.061   0.030  -0.011   0.029
  0.002  -0.016   0.002   0.002  -0.000   0.002  -0.015   0.002
  0.002   0.003  -0.012   0.002   0.002   0.002   0.002  -0.012
 -0.002   0.002   0.000  -0.013  -0.000  -0.002   0.002   0.000
 -0.001  -0.018   0.005   0.002   0.003  -0.000  -0.017   0.004
  0.002   0.002  -0.011   0.002   0.002   0.002   0.002  -0.011
 -0.003   0.002   0.001  -0.013   0.000  -0.003   0.002   0.001
 pseudopotential strength for first ion, spin component:           2
 -9.570   0.046   0.094  -0.048  -0.107 -10.004   0.046   0.092
  0.046  -9.579   0.064   0.016   0.042   0.046 -10.013   0.063
  0.094   0.064  -9.531  -0.113   0.012   0.092   0.063  -9.966
 -0.048   0.016  -0.113  -9.347  -0.070  -0.046   0.016  -0.111
 -0.107   0.042   0.012  -0.070  -9.442  -0.105   0.041   0.012
-10.004   0.046   0.092  -0.046  -0.105 -10.398   0.045   0.089
  0.046 -10.013   0.063   0.016   0.041   0.045 -10.406   0.062
  0.092   0.063  -9.966  -0.111   0.012   0.089   0.062 -10.361
 -0.046   0.016  -0.111  -9.786  -0.068  -0.045   0.016  -0.108
 -0.105   0.041   0.012  -0.068  -9.878  -0.102   0.040   0.013
  0.009   0.008  -0.005   0.004  -0.008   0.009   0.008  -0.005
  0.017   0.015  -0.009   0.006  -0.015   0.016   0.015  -0.010
  0.012  -0.012  -0.011  -0.001  -0.019   0.012  -0.012  -0.011
 -0.001   0.005  -0.027   0.003  -0.003  -0.001   0.005  -0.027
  0.006  -0.001  -0.003  -0.017  -0.003   0.005  -0.001  -0.003
  0.013  -0.013  -0.013  -0.002  -0.021   0.013  -0.012  -0.013
 -0.002   0.005  -0.031   0.003  -0.003  -0.002   0.005  -0.030
  0.007  -0.002  -0.004  -0.019  -0.003   0.007  -0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  5.570   0.714   0.354  -1.768  -0.843  -3.679  -0.819  -0.370   1.767   0.971   0.310   0.006   0.370  -0.050  -0.039  -0.029
  0.714   4.452   0.013  -0.697  -0.151  -0.831  -2.569  -0.057   0.631   0.178   0.601  -0.050   0.116  -0.065  -0.047  -0.017
  0.354   0.013   6.409  -2.173   0.785  -0.357  -0.050  -4.485   2.173  -0.875  -0.072  -0.025  -0.223  -0.304   0.025   0.013
 -1.768  -0.697  -2.173   8.351   0.549   1.779   0.635   2.160  -6.462  -0.543  -0.197   0.031  -0.061   0.017  -0.107   0.006
 -0.843  -0.151   0.785   0.549   5.929   0.968   0.156  -0.847  -0.533  -4.119  -0.199  -0.007  -0.358  -0.125  -0.374   0.011
 -3.679  -0.831  -0.357   1.779   0.968   3.219   0.769   0.345  -1.748  -0.962  -0.360   0.030  -0.364   0.056   0.007   0.045
 -0.819  -2.569  -0.050   0.635   0.156   0.769   1.974   0.015  -0.662  -0.220  -0.597   0.081  -0.123   0.062   0.061   0.015
 -0.370  -0.057  -4.485   2.160  -0.847   0.345   0.015   3.900  -2.118   0.815   0.045   0.020   0.240   0.333  -0.006  -0.024
  1.767   0.631   2.173  -6.462  -0.533  -1.748  -0.662  -2.118   5.834   0.511   0.138  -0.013   0.069  -0.017   0.115  -0.007
  0.971   0.178  -0.875  -0.543  -4.119  -0.962  -0.220   0.815   0.511   3.596   0.262  -0.026   0.376   0.127   0.347  -0.030
  0.310   0.601  -0.072  -0.197  -0.199  -0.360  -0.597   0.045   0.138   0.262   1.798  -0.309  -0.100   0.079  -0.021   0.020
  0.006  -0.050  -0.025   0.031  -0.007   0.030   0.081   0.020  -0.013  -0.026  -0.309   0.068   0.025  -0.017  -0.000  -0.004
  0.370   0.116  -0.223  -0.061  -0.358  -0.364  -0.123   0.240   0.069   0.376  -0.100   0.025   0.201  -0.044  -0.032  -0.027
 -0.050  -0.065  -0.304   0.017  -0.125   0.056   0.062   0.333  -0.017   0.127   0.079  -0.017  -0.044   0.237   0.007   0.008
 -0.039  -0.047   0.025  -0.107  -0.374   0.007   0.061  -0.006   0.115   0.347  -0.021  -0.000  -0.032   0.007   0.255   0.005
 -0.029  -0.017   0.013   0.006   0.011   0.045   0.015  -0.024  -0.007  -0.030   0.020  -0.004  -0.027   0.008   0.005   0.005
  0.006   0.005   0.004   0.004   0.014  -0.007  -0.005  -0.026  -0.002  -0.017  -0.017   0.004   0.008  -0.033  -0.000  -0.001
 -0.003   0.009  -0.011   0.007   0.045   0.004  -0.010   0.007  -0.016  -0.052   0.002   0.000   0.005   0.000  -0.037  -0.001
 total augmentation occupancy for first ion, spin component:           2
  3.838   0.576   0.385  -1.101  -0.562  -2.096  -0.319  -0.269   0.835   0.316   0.044   0.062   0.090  -0.013   0.001   0.018
  0.576   3.550   0.106  -0.265  -0.049  -0.304  -1.770  -0.021   0.282   0.058   0.095   0.050   0.065  -0.034  -0.017  -0.003
  0.385   0.106   4.747  -1.407   0.563  -0.283  -0.030  -2.710   1.049  -0.310  -0.043  -0.009  -0.078  -0.095  -0.020  -0.018
 -1.101  -0.265  -1.407   6.008   0.412   0.819   0.275   1.062  -3.637  -0.299  -0.134   0.030  -0.037   0.007  -0.011  -0.003
 -0.562  -0.049   0.563   0.412   4.252   0.321   0.084  -0.344  -0.311  -2.275   0.017  -0.065  -0.127  -0.036  -0.077  -0.029
 -2.096  -0.304  -0.283   0.819   0.321   1.023   0.218   0.205  -0.599  -0.211  -0.004  -0.040  -0.052   0.004   0.012  -0.014
 -0.319  -1.770  -0.030   0.275   0.084   0.218   0.814   0.030  -0.200  -0.048  -0.036  -0.040  -0.031   0.016   0.001   0.000
 -0.269  -0.021  -2.710   1.062  -0.344   0.205   0.030   1.466  -0.773   0.217   0.030   0.012   0.037   0.047   0.006   0.012
  0.835   0.282   1.049  -3.637  -0.311  -0.599  -0.200  -0.773   2.159   0.221   0.095  -0.008   0.021  -0.011   0.004   0.002
  0.316   0.058  -0.310  -0.299  -2.275  -0.211  -0.048   0.217   0.221   1.130  -0.027   0.038   0.068   0.019   0.049   0.021
  0.044   0.095  -0.043  -0.134   0.017  -0.004  -0.036   0.030   0.095  -0.027  -0.170   0.083   0.021  -0.008   0.004  -0.003
  0.062   0.050  -0.009   0.030  -0.065  -0.040  -0.040   0.012  -0.008   0.038   0.083  -0.018  -0.002   0.003  -0.001   0.001
  0.090   0.065  -0.078  -0.037  -0.127  -0.052  -0.031   0.037   0.021   0.068   0.021  -0.002   0.006   0.003   0.004   0.005
 -0.013  -0.034  -0.095   0.007  -0.036   0.004   0.016   0.047  -0.011   0.019  -0.008   0.003   0.003   0.001   0.003  -0.001
  0.001  -0.017  -0.020  -0.011  -0.077   0.012   0.001   0.006   0.004   0.049   0.004  -0.001   0.004   0.003  -0.006  -0.000
  0.018  -0.003  -0.018  -0.003  -0.029  -0.014   0.000   0.012   0.002   0.021  -0.003   0.001   0.005  -0.001  -0.000  -0.001
 -0.003   0.001  -0.030   0.008  -0.005   0.002   0.000   0.021  -0.006   0.004   0.002  -0.001  -0.001   0.005   0.000   0.000
  0.003  -0.000  -0.004  -0.014  -0.007  -0.001   0.000   0.002   0.010   0.007  -0.001   0.000  -0.001   0.000   0.005   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.293   0.377   6.084   6.753
  2        0.292   0.378   6.083   6.753
  3        0.293   0.378   6.083   6.754
  4        0.313   0.416   6.055   6.785
  5        0.310   0.409   6.032   6.751
  6        0.369   0.542   6.211   7.122
  7        0.643   0.048   0.000   0.690
  8        0.643   0.048   0.000   0.691
  9        0.643   0.047   0.000   0.690
 10        0.642   0.048   0.000   0.689
 11        0.642   0.048   0.000   0.689
 12        0.643   0.047   0.000   0.690
 13        0.647   0.046   0.000   0.693
 14        0.647   0.046   0.000   0.693
 15        0.647   0.046   0.000   0.693
 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        0.642   0.047   0.000   0.688
 22        0.641   0.046   0.000   0.687
 23        0.642   0.047   0.000   0.689
 24        0.641   0.047   0.000   0.687
 25        0.632   0.046   0.000   0.679
 26        0.641   0.043   0.000   0.684
 27        0.640   0.044   0.000   0.683
 28        0.645   0.043   0.000   0.688
 29        0.852   1.705   0.000   2.557
 30        0.853   1.705   0.000   2.558
 31        0.852   1.705   0.000   2.558
 32        0.854   1.713   0.000   2.567
 33        0.852   1.707   0.000   2.559
 34        0.853   1.707   0.000   2.560
 35        0.856   1.786   0.000   2.642
 36        0.856   1.786   0.000   2.642
 37        0.856   1.785   0.000   2.641
 38        0.858   1.783   0.000   2.641
 39        0.857   1.785   0.000   2.642
 40        0.858   1.788   0.000   2.646
 41        0.870   1.765   0.000   2.635
 42        0.870   1.765   0.000   2.635
 43        0.870   1.765   0.000   2.636
 44        0.870   1.765   0.000   2.636
 45        0.869   1.763   0.000   2.632
 46        0.870   1.766   0.000   2.636
 47        0.859   1.776   0.000   2.634
 48        0.859   1.777   0.000   2.635
 49        0.859   1.778   0.000   2.637
 50        0.859   1.774   0.000   2.633
 51        0.859   1.774   0.000   2.633
 52        0.859   1.775   0.000   2.634
 53        0.871   1.762   0.000   2.633
 54        0.871   1.763   0.000   2.634
 55        0.871   1.761   0.000   2.633
 56        0.872   1.764   0.000   2.636
 57        0.871   1.762   0.000   2.633
 58        0.871   1.763   0.000   2.634
 59        0.871   1.784   0.000   2.655
 60        0.871   1.784   0.000   2.655
 61        0.871   1.784   0.000   2.655
 62        0.871   1.787   0.000   2.659
 63        0.871   1.785   0.000   2.656
 64        0.872   1.784   0.000   2.656
 65        0.862   1.691   0.000   2.553
 66        0.861   1.691   0.000   2.553
 67        0.861   1.691   0.000   2.552
 68        0.863   1.692   0.000   2.555
 69        0.859   1.687   0.000   2.547
 70        0.863   1.690   0.000   2.553
 71        0.841   1.809   0.000   2.650
 72        1.552   3.554   0.000   5.105
 73        1.552   3.554   0.000   5.106
 74        1.551   3.553   0.000   5.105
 75        1.552   3.564   0.000   5.115
 76        1.551   3.559   0.000   5.110
 77        1.555   3.540   0.000   5.095
 78        1.563   3.593   0.000   5.156
 79        1.564   3.592   0.000   5.156
 80        1.563   3.592   0.000   5.156
 81        1.560   3.601   0.000   5.161
 82        1.565   3.586   0.000   5.152
 83        1.566   3.587   0.000   5.154
 84        1.571   3.561   0.000   5.133
 85        1.572   3.560   0.000   5.132
 86        1.571   3.562   0.000   5.133
 87        1.570   3.570   0.000   5.140
 88        1.571   3.566   0.000   5.136
 89        1.577   3.556   0.000   5.133
 90        1.601   3.286   0.000   4.886
------------------------------------------------
tot       82.836 146.488  36.548 265.873
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.018   0.023   3.503   3.544
  2        0.018   0.023   3.504   3.545
  3        0.018   0.023   3.504   3.546
  4        0.021   0.030   3.577   3.627
  5        0.023   0.030   3.593   3.646
  6        0.009   0.006   2.743   2.758
  7        0.000  -0.000   0.000   0.000
  8        0.000  -0.000   0.000   0.000
  9        0.000  -0.000   0.000   0.000
 10        0.000   0.000   0.000   0.000
 11        0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13        0.000  -0.000   0.000   0.000
 14        0.000  -0.000   0.000   0.000
 15        0.000  -0.000   0.000   0.000
 16        0.000  -0.000   0.000   0.000
 17        0.000  -0.000   0.000   0.000
 18        0.000   0.000   0.000   0.000
 19       -0.000   0.000   0.000  -0.000
 20       -0.000   0.000   0.000   0.000
 21       -0.000   0.000   0.000  -0.000
 22       -0.000   0.000   0.000   0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25       -0.000   0.000   0.000  -0.000
 26        0.000   0.000   0.000   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  -0.001
 30        0.000  -0.001   0.000  -0.001
 31        0.000  -0.002   0.000  -0.001
 32        0.001   0.002   0.000   0.004
 33        0.002   0.005   0.000   0.006
 34        0.001   0.006   0.000   0.007
 35        0.002   0.013   0.000   0.015
 36        0.002   0.013   0.000   0.015
 37        0.002   0.013   0.000   0.015
 38        0.003   0.010   0.000   0.012
 39        0.002   0.010   0.000   0.012
 40        0.002   0.010   0.000   0.012
 41       -0.000  -0.003   0.000  -0.003
 42       -0.000  -0.003   0.000  -0.003
 43        0.000  -0.002   0.000  -0.002
 44        0.000   0.002   0.000   0.002
 45        0.000   0.001   0.000   0.001
 46        0.000   0.003   0.000   0.003
 47        0.001   0.009   0.000   0.009
 48        0.001   0.009   0.000   0.009
 49        0.000   0.008   0.000   0.008
 50        0.000   0.002   0.000   0.002
 51        0.000   0.007   0.000   0.007
 52        0.000   0.003   0.000   0.003
 53       -0.000  -0.004   0.000  -0.004
 54        0.000  -0.003   0.000  -0.003
 55       -0.000  -0.004   0.000  -0.004
 56        0.000  -0.001   0.000  -0.001
 57        0.000   0.001   0.000   0.001
 58        0.000   0.002   0.000   0.002
 59        0.002   0.010   0.000   0.012
 60        0.002   0.010   0.000   0.011
 61        0.002   0.010   0.000   0.012
 62        0.001   0.009   0.000   0.011
 63        0.001   0.005   0.000   0.006
 64        0.001   0.004   0.000   0.005
 65        0.001  -0.005   0.000  -0.004
 66        0.001  -0.005   0.000  -0.004
 67        0.001  -0.005   0.000  -0.004
 68        0.001   0.003   0.000   0.004
 69        0.002   0.004   0.000   0.007
 70        0.001   0.007   0.000   0.008
 71        0.000   0.000   0.000   0.000
 72        0.013   0.110   0.000   0.123
 73        0.013   0.109   0.000   0.121
 74        0.013   0.111   0.000   0.124
 75        0.013   0.111   0.000   0.124
 76        0.012   0.073   0.000   0.084
 77        0.013   0.097   0.000   0.109
 78        0.012   0.091   0.000   0.104
 79        0.012   0.091   0.000   0.104
 80        0.012   0.090   0.000   0.103
 81        0.014   0.113   0.000   0.128
 82        0.008   0.039   0.000   0.046
 83        0.014   0.100   0.000   0.114
 84        0.004   0.046   0.000   0.050
 85        0.004   0.045   0.000   0.049
 86        0.004   0.046   0.000   0.050
 87        0.005   0.058   0.000   0.062
 88        0.005   0.070   0.000   0.076
 89        0.005   0.051   0.000   0.056
 90        0.006   0.435   0.000   0.441
------------------------------------------------
tot        0.328   2.172  20.423  22.923
 
    FORLOC:  cpu time    0.0521: real time    0.0521
    FORNL :  cpu time    6.5312: real time    6.5354
    STRESS:  cpu time    9.5670: real time    9.5760
    FORCOR:  cpu time    0.3990: real time    0.3996
    OFIELD:  cpu time    0.0013: real time    0.0027

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

         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)   -6.24185

 E6    (eV) :    -4.2680
 E8    (eV) :    -1.9739
 % E8        : 31.62
    FORVDW:  cpu time    0.4384: real time    0.6411

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   234.56590   234.56590   234.56590
  Ewald   51572.35077 -5262.49486 -4072.65509   118.12347  -923.83711   216.49589
  Hartree 54372.56453  1489.97385  2837.17938    40.51502 -1017.85790   126.13512
  E(xc)   -1515.90533 -1525.44756 -1526.46804     0.17368     0.31127     0.30045
  Local  ************  -336.30086 -2894.17006  -150.58883  1953.01357  -332.31310
  n-local  -838.11721  -806.28065  -810.49029     2.20172     2.40116     2.59767
  augment   357.92832   345.54125   351.56514    -1.49436    -2.41746    -2.26152
  Kinetic  5699.22720  5861.29927  5880.54592    -9.24056   -11.30823   -11.12927
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.13317    -3.47587    -3.31208    -0.06327    -0.07287    -0.05147
  -------------------------------------------------------------------------------------
  Total      -5.13189    -2.61953    -3.23921    -0.37312     0.23243    -0.22623
  in kB      -2.85879    -1.45924    -1.80445    -0.20785     0.12948    -0.12602
  external pressure =       -2.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     2876.11
      direct lattice vectors                 reciprocal lattice vectors
     6.869500000  0.000000000  0.000000000     0.145571002  0.000000254  0.000000147
    -0.000038375 21.987400000  0.000000000     0.000000000  0.045480593  0.026258233
     0.000000000-10.993750000 19.041733566     0.000000000  0.000000000  0.052516227

  length of vectors
     6.869500000 21.987400000 21.987500000     0.145571002  0.052516466  0.052516227


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.224E+01 -.383E+03 0.338E+02   0.144E+01 0.382E+03 -.322E+02   0.851E+00 0.108E+01 -.167E+01
   -.618E+00 0.231E+03 0.315E+03   -.924E-01 -.229E+03 -.315E+03   0.755E+00 -.205E+01 -.153E+00
   -.242E+01 0.165E+03 -.349E+03   0.160E+01 -.165E+03 0.347E+03   0.867E+00 0.810E+00 0.173E+01
   0.542E+02 -.503E+03 -.303E+02   -.525E+02 0.502E+03 0.300E+02   -.180E+01 0.209E+01 0.367E+00
   0.344E+02 0.145E+03 -.448E+03   -.335E+02 -.145E+03 0.446E+03   -.106E+01 -.364E+00 0.190E+01
   -.770E+02 0.954E+02 0.257E+03   0.773E+02 -.965E+02 -.258E+03   0.307E+00 0.209E+01 0.172E+01
   -.567E+02 0.236E+02 -.353E+02   0.623E+02 -.251E+02 0.359E+02   -.563E+01 0.151E+01 -.565E+00
   -.568E+02 -.444E+02 -.497E+01   0.624E+02 0.456E+02 0.600E+01   -.563E+01 -.125E+01 -.102E+01
   -.567E+02 0.205E+02 0.430E+02   0.623E+02 -.202E+02 -.446E+02   -.562E+01 -.255E+00 0.162E+01
   0.563E+02 0.222E+02 0.493E+02   -.619E+02 -.239E+02 -.498E+02   0.560E+01 0.171E+01 0.508E+00
   0.565E+02 -.568E+02 0.576E+01   -.620E+02 0.582E+02 -.700E+01   0.556E+01 -.138E+01 0.124E+01
   0.566E+02 0.240E+02 -.570E+02   -.622E+02 -.238E+02 0.587E+02   0.559E+01 -.251E+00 -.171E+01
   0.403E+02 -.856E+01 0.502E+02   -.438E+02 0.118E+02 -.534E+02   0.345E+01 -.329E+01 0.324E+01
   0.406E+02 0.527E+02 -.155E+02   -.441E+02 -.571E+02 0.143E+02   0.348E+01 0.441E+01 0.126E+01
   0.400E+02 -.456E+02 -.342E+02   -.435E+02 0.468E+02 0.387E+02   0.344E+01 -.119E+01 -.447E+01
   -.398E+02 -.118E+02 -.639E+02   0.431E+02 0.149E+02 0.674E+02   -.332E+01 -.310E+01 -.357E+01
   -.394E+02 0.651E+02 0.182E+02   0.427E+02 -.698E+02 -.174E+02   -.336E+01 0.463E+01 -.714E+00
   -.399E+02 -.502E+02 0.458E+02   0.433E+02 0.515E+02 -.502E+02   -.338E+01 -.131E+01 0.448E+01
   0.535E+02 -.238E+01 0.622E+02   -.591E+02 0.948E+00 -.627E+02   0.562E+01 0.143E+01 0.558E+00
   0.533E+02 0.590E+02 -.279E+02   -.589E+02 -.587E+02 0.294E+02   0.561E+01 -.251E+00 -.157E+01
   0.534E+02 -.549E+02 -.336E+02   -.590E+02 0.561E+02 0.326E+02   0.562E+01 -.120E+01 0.953E+00
   -.546E+02 -.545E+01 -.737E+02   0.601E+02 0.384E+01 0.745E+02   -.553E+01 0.161E+01 -.862E+00
   -.515E+02 0.646E+02 0.159E+02   0.571E+02 -.644E+02 -.176E+02   -.559E+01 -.163E+00 0.171E+01
   -.551E+02 -.665E+02 0.432E+02   0.607E+02 0.678E+02 -.422E+02   -.561E+01 -.132E+01 -.962E+00
   -.285E+02 0.633E+02 0.571E+02   0.331E+02 -.600E+02 -.571E+02   -.457E+01 -.330E+01 -.684E-01
   -.101E+02 0.119E+03 0.750E+02   0.113E+02 -.124E+03 -.777E+02   -.122E+01 0.466E+01 0.264E+01
   0.356E+02 0.638E+02 0.805E+02   -.398E+02 -.613E+02 -.830E+02   0.420E+01 -.253E+01 0.254E+01
   0.106E+02 0.942E+02 0.637E+01   -.121E+02 -.954E+02 -.129E+01   0.149E+01 0.116E+01 -.510E+01
   0.515E+01 -.139E+03 0.187E+03   -.331E+01 0.144E+03 -.190E+03   -.183E+01 -.476E+01 0.250E+01
   0.450E+01 0.243E+03 0.324E+02   -.270E+01 -.247E+03 -.353E+02   -.179E+01 0.446E+01 0.295E+01
   0.567E+01 -.968E+02 -.215E+03   -.383E+01 0.966E+02 0.220E+03   -.184E+01 0.202E+00 -.539E+01
   -.538E+01 -.177E+03 -.201E+03   0.337E+01 0.182E+03 0.204E+03   0.202E+01 -.517E+01 -.248E+01
   -.131E+02 0.241E+03 -.109E+03   0.111E+02 -.246E+03 0.112E+03   0.199E+01 0.497E+01 -.285E+01
   0.373E+01 -.149E+03 0.250E+03   -.557E+01 0.149E+03 -.255E+03   0.184E+01 0.842E+00 0.562E+01
   -.202E+02 -.339E+02 -.174E+03   0.194E+02 0.339E+02 0.175E+03   0.820E+00 -.300E-01 -.126E+01
   -.209E+02 -.135E+03 0.114E+03   0.201E+02 0.137E+03 -.114E+03   0.813E+00 -.102E+01 0.675E+00
   -.208E+02 0.175E+03 0.671E+02   0.200E+02 -.176E+03 -.676E+02   0.815E+00 0.100E+01 0.559E+00
   0.329E+02 -.748E+02 0.210E+03   -.323E+02 0.748E+02 -.211E+03   -.591E+00 -.568E-01 0.113E+01
   0.221E+02 -.181E+03 -.116E+03   -.217E+02 0.181E+03 0.117E+03   -.352E+00 -.900E+00 -.681E+00
   0.189E+02 0.176E+03 -.147E+03   -.183E+02 -.177E+03 0.147E+03   -.582E+00 0.116E+01 -.189E+00
   -.100E+03 0.102E+02 -.118E+03   0.102E+03 -.108E+02 0.119E+03   -.135E+01 0.508E+00 -.907E+00
   -.101E+03 -.113E+03 0.418E+02   0.102E+03 0.114E+03 -.418E+02   -.133E+01 -.103E+01 -.297E-02
   -.999E+02 0.104E+03 0.856E+02   0.101E+03 -.104E+03 -.865E+02   -.131E+01 0.471E+00 0.847E+00
   0.104E+03 -.109E+02 0.170E+03   -.105E+03 0.105E+02 -.171E+03   0.152E+01 0.454E+00 0.819E+00
   0.100E+03 -.155E+03 -.498E+02   -.102E+03 0.156E+03 0.499E+02   0.149E+01 -.953E+00 -.881E-01
   0.997E+02 0.123E+03 -.136E+03   -.101E+03 -.123E+03 0.136E+03   0.142E+01 0.634E+00 -.592E+00
   -.165E+01 -.451E+02 -.521E+02   0.177E+01 0.450E+02 0.526E+02   -.123E+00 0.101E+00 -.401E+00
   -.266E+01 -.303E+02 0.491E+02   0.277E+01 0.306E+02 -.493E+02   -.995E-01 -.318E+00 0.158E+00
   -.310E+00 0.717E+02 0.111E+02   0.364E+00 -.719E+02 -.113E+02   -.542E-01 0.173E+00 0.215E+00
   0.547E+01 -.567E+02 0.103E+03   -.557E+01 0.566E+02 -.104E+03   0.101E+00 0.117E+00 0.274E+00
   0.518E+01 -.612E+02 -.686E+02   -.538E+01 0.616E+02 0.687E+02   0.206E+00 -.396E+00 -.128E+00
   0.298E+01 0.102E+03 -.351E+02   -.309E+01 -.103E+03 0.353E+02   0.111E+00 0.309E+00 -.143E+00
   0.978E+02 -.503E+02 0.140E+03   -.982E+02 0.509E+02 -.140E+03   0.384E+00 -.545E+00 0.544E+00
   0.993E+02 0.163E+03 -.180E+02   -.997E+02 -.163E+03 0.178E+02   0.376E+00 0.669E+00 0.174E+00
   0.978E+02 -.113E+03 -.116E+03   -.981E+02 0.114E+03 0.117E+03   0.362E+00 -.183E+00 -.755E+00
   -.966E+02 -.720E+02 -.175E+03   0.969E+02 0.726E+02 0.176E+03   -.298E+00 -.610E+00 -.647E+00
   -.959E+02 0.197E+03 0.201E+01   0.963E+02 -.198E+03 -.193E+01   -.331E+00 0.792E+00 -.781E-01
   -.961E+02 -.136E+03 0.165E+03   0.965E+02 0.136E+03 -.165E+03   -.359E+00 -.152E+00 0.716E+00
   0.122E+03 -.592E+02 0.178E+03   -.124E+03 0.590E+02 -.178E+03   0.167E+01 0.188E+00 0.265E+00
   0.122E+03 0.198E+03 -.315E+02   -.123E+03 -.198E+03 0.319E+02   0.169E+01 0.797E-01 -.322E+00
   0.122E+03 -.134E+03 -.142E+03   -.124E+03 0.134E+03 0.142E+03   0.166E+01 -.294E+00 0.178E-01
   -.123E+03 -.828E+02 -.213E+03   0.125E+03 0.826E+02 0.213E+03   -.166E+01 0.174E+00 -.444E+00
   -.118E+03 0.221E+03 -.103E+02   0.120E+03 -.221E+03 0.961E+01   -.171E+01 0.328E+00 0.651E+00
   -.122E+03 -.177E+03 0.188E+03   0.124E+03 0.178E+03 -.188E+03   -.178E+01 -.278E+00 -.211E-01
   0.306E+02 -.277E+02 -.254E+03   -.344E+02 0.283E+02 0.259E+03   0.387E+01 -.530E+00 -.558E+01
   0.300E+02 -.207E+03 0.150E+03   -.339E+02 0.212E+03 -.154E+03   0.385E+01 -.453E+01 0.327E+01
   0.310E+02 0.241E+03 0.108E+03   -.348E+02 -.246E+03 -.111E+03   0.387E+01 0.497E+01 0.237E+01
   -.275E+02 -.522E+02 0.265E+03   0.307E+02 0.537E+02 -.270E+03   -.314E+01 -.157E+01 0.553E+01
   -.389E+02 -.273E+03 -.130E+03   0.424E+02 0.277E+03 0.134E+03   -.347E+01 -.371E+01 -.389E+01
   -.237E+02 0.204E+03 -.222E+03   0.272E+02 -.210E+03 0.223E+03   -.347E+01 0.562E+01 -.939E+00
   0.513E+01 0.339E+03 0.219E+03   -.447E+01 -.338E+03 -.219E+03   -.670E+00 -.656E+00 0.285E+00
   0.915E+02 -.726E+02 0.370E+03   -.110E+03 0.468E+02 -.365E+03   0.186E+02 0.258E+02 -.491E+01
   0.896E+02 0.371E+03 -.124E+03   -.108E+03 -.354E+03 0.145E+03   0.181E+02 -.170E+02 -.208E+02
   0.908E+02 -.285E+03 -.250E+03   -.109E+03 0.293E+03 0.225E+03   0.184E+02 -.851E+01 0.248E+02
   -.745E+02 -.149E+03 -.392E+03   0.930E+02 0.125E+03 0.388E+03   -.185E+02 0.242E+02 0.439E+01
   -.890E+02 0.305E+03 -.480E+02   0.103E+03 -.286E+03 0.299E+02   -.145E+02 -.186E+02 0.181E+02
   -.752E+02 -.401E+03 0.270E+03   0.943E+02 0.413E+03 -.247E+03   -.191E+02 -.122E+02 -.228E+02
   -.132E+02 -.213E+03 -.145E+03   0.728E+01 0.226E+03 0.116E+03   0.590E+01 -.130E+02 0.291E+02
   -.129E+02 -.165E+02 0.257E+03   0.687E+01 -.154E+02 -.253E+03   0.602E+01 0.319E+02 -.344E+01
   -.152E+02 0.243E+03 -.114E+03   0.977E+01 -.224E+03 0.140E+03   0.549E+01 -.185E+02 -.264E+02
   -.891E+01 -.244E+02 0.140E+03   0.218E+02 0.202E+02 -.114E+03   -.129E+02 0.419E+01 -.262E+02
   -.558E+02 -.207E+03 -.481E+02   0.704E+02 0.180E+03 0.305E+02   -.146E+02 0.263E+02 0.175E+02
   -.478E+02 0.177E+02 -.314E+03   0.673E+02 0.106E+02 0.308E+03   -.194E+02 -.283E+02 0.597E+01
   -.136E+03 -.466E+03 0.591E+02   0.173E+03 0.489E+03 -.537E+02   -.367E+02 -.235E+02 -.541E+01
   -.136E+03 0.294E+03 0.377E+03   0.173E+03 -.301E+03 -.401E+03   -.368E+02 0.688E+01 0.232E+02
   -.137E+03 0.177E+03 -.430E+03   0.173E+03 -.194E+03 0.448E+03   -.368E+02 0.164E+02 -.177E+02
   0.139E+03 -.541E+03 -.904E+02   -.176E+03 0.563E+03 0.910E+02   0.371E+02 -.219E+02 -.538E+00
   0.151E+03 0.294E+03 -.438E+03   -.189E+03 -.306E+03 0.453E+03   0.386E+02 0.126E+02 -.143E+02
   0.124E+03 0.503E+02 0.452E+03   -.166E+03 -.595E+02 -.468E+03   0.424E+02 0.915E+01 0.169E+02
   0.694E+02 0.569E+03 0.466E+03   -.790E+02 -.588E+03 -.479E+03   0.953E+01 0.186E+02 0.135E+02
 -----------------------------------------------------------------------------------------------
   0.640E+01 -.191E+02 -.169E+02   -.185E-12 0.000E+00 0.171E-12   -.640E+01 0.191E+02 0.169E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.79538      0.88909     12.64872         0.002458     -0.001328     -0.000791
      1.20805     -0.51828     11.92732         0.002185     -0.000282      0.006302
      3.50802     -0.43218     13.51156         0.002618      0.005137     -0.001245
      1.08951     11.95059      6.36432         0.001546     -0.002374      0.002192
      5.67092     10.47589      7.22505         0.000175      0.001447     -0.000230
      3.19047     10.40786      5.42204        -0.008026     -0.001305      0.003181
      1.59096      0.07614     17.36635        -0.005835      0.000175      0.001552
      3.87272      3.97702     10.28023         0.002296      0.002522      0.000839
      6.12006     -4.08435     10.37631        -0.006422     -0.000157      0.000303
      5.35767     11.01588      1.70953         0.003178      0.003905     -0.002034
      3.00867     15.06898      8.56476         0.005400     -0.003022      0.001153
      0.75741      6.95573      8.75080         0.001555     -0.002960     -0.004538
      0.00712      4.86834      8.60565         0.005124     -0.001509      0.001346
      2.24401     -5.96068     10.44283         0.000317      0.002311     -0.003184
      4.59999      1.09836     18.97645         0.001566     -0.002154     -0.005733
      6.79606     15.82524     10.47531        -0.002207     -0.001718      0.000589
      4.57143      4.98183      8.42596         0.000804      0.007586      0.011431
      2.30807     12.16482      0.07894        -0.001074      0.006460      0.006588
      5.95756      2.84743      9.69277         0.010309      0.001319     -0.004304
      1.34612     -4.01992     11.68543         0.004640     -0.000029     -0.001104
      3.67486      1.14921     16.68545         0.002255     -0.002737     -0.000034
      0.86590     13.81434      9.37555        -0.002068     -0.000689      0.000940
      5.50729      6.99503      7.34698        -0.005082      0.002958     -0.005571
      3.24453     12.22683      2.37019        -0.005911      0.000732      0.003456
      0.68737      7.97981      4.37612        -0.014628     -0.000754     -0.010514
      0.04130      6.40156      3.83448        -0.013794      0.000550     -0.010303
      5.83932      7.83781      3.85537        -0.016806     -0.002679      0.001179
      6.37252      7.09923      5.38837        -0.003997     -0.006534     -0.004466
      0.94588      2.21552     10.55406         0.001458     -0.009908      0.003451
      3.21203     -2.97280     11.80453         0.001867      0.006305      0.007002
      5.53021      0.71077     15.70618         0.001018      0.004906     -0.010478
      5.91097     13.27482      8.38830        -0.001348     -0.003774     -0.002440
      3.67902      8.11453      7.39608         0.000843      0.009962     -0.007407
      1.40501     11.72250      3.34277        -0.005191     -0.001869      0.006715
      0.04718      0.41116     15.93041         0.002161      0.000704      0.004049
      2.33302      2.55859     10.70029         0.005056      0.003321      0.001188
      4.59565     -3.01727     11.42116         0.000235     -0.001478     -0.001622
      0.03495     11.37623      3.13161        -0.000256     -0.002444      0.001770
      4.55092     13.64486      8.16103         0.004125     -0.005047     -0.001531
      2.30674      8.07318      7.79980        -0.006136     -0.005763     -0.001672
      0.54064      0.34388     17.25076         0.007778     -0.001902      0.000007
      2.82292      3.74113     10.10639         0.000062      0.001052      0.003992
      5.07151     -4.11435     10.67331         0.009699      0.002140     -0.003222
      6.39845     11.32143      1.81848        -0.008993     -0.002595     -0.000591
      4.04458     14.80650      8.78050        -0.010247      0.002065     -0.002905
      1.79964      6.92305      8.43317        -0.008903      0.002161     -0.004613
      6.61812      0.59266     18.36988         0.001991      0.000283     -0.000895
      2.02656      4.59380      9.34515         0.011607      0.004577      0.001282
      4.26625     -5.19192     10.31038         0.000290     -0.003291     -0.004258
      0.31016     11.59812      0.69575         0.002599      0.003346      0.002994
      4.81946     15.61494      9.61453        -0.000977      0.002705      0.002574
      2.58231      5.79705      8.69063        -0.005006     -0.004381     -0.002271
      0.66175      4.24277      9.21463        -0.009582      0.008334     -0.005396
      2.90428     -5.12681     10.68667        -0.006749     -0.000560     -0.001684
      5.25235      0.87642     18.13047        -0.010494      0.004170      0.008856
      6.16781     15.23590      9.80614         0.005188     -0.002073      0.004926
      3.93404      5.85586      8.28305         0.008255     -0.006022     -0.000385
      1.66700     11.92107      0.92734         0.004648      0.006371     -0.005943
      0.14033      3.10713      9.80687        -0.012707     -0.001850     -0.003791
      2.39540     -4.05344     11.39377        -0.007672     -0.002030      0.001479
      4.72705      0.91987     16.85183        -0.006640      0.001922      0.003506
      6.69973     14.10934      9.20658         0.006568     -0.001440      0.003042
      4.46580      6.97507      7.66395         0.007797     -0.002646     -0.006797
      2.19796     11.97273      2.20403         0.010538      0.002642      0.002439
      1.00398      0.17994     14.84926         0.011484      0.003126      0.001099
      3.29102      1.73911     11.44184         0.014800      0.003196     -0.002353
      5.56634     -1.98003     11.77523         0.010335      0.001222      0.004485
      5.97305     11.03404      4.22120        -0.004354     -0.009845     -0.000595
      3.64441     12.86464      7.30034        -0.001709     -0.002497     -0.005305
      1.39218      9.19931      7.59646        -0.000955      0.008673      0.002355
      6.67121      7.33309      4.36055        -0.009645     -0.002790     -0.003858
      0.36505      1.12016     11.06052         0.002910     -0.003514     -0.008873
      2.64284     -1.99797     12.52321         0.003957     -0.003265      0.008440
      4.94988      0.81619     14.50328         0.003985      0.009943     -0.000499
      6.48555     12.16397      7.89526         0.002608      0.002572     -0.002688
      4.25108      9.15402      6.76074        -0.004484      0.004583      0.002865
      1.98937     11.86812      4.54984         0.001227     -0.004602      0.004677
      0.64998      0.47636     13.62575         0.005258      0.003732      0.004160
      2.93782      0.53213     11.79819         0.006548      0.000873     -0.005312
      5.22554     -1.08009     12.65986         0.004588     -0.002485      0.002650
      6.47141     10.99943      5.43628         0.001485     -0.007434      0.000190
      4.10212     11.80672      6.70430         0.001830      0.000436     -0.002598
      1.89816     10.30007      7.12812         0.007686      0.002506      0.015130
      4.46414      2.14614     11.73202         0.000754     -0.005531     -0.013338
      6.73830     -1.93545     11.27594         0.003270     -0.005253      0.009983
      2.17803     -0.27120     15.05609         0.000505      0.009145      0.001482
      2.42624     13.22583      7.15780         0.001988      0.002117     -0.005481
      0.14970      9.11872      7.87797         0.003271      0.004529     -0.000471
      4.76203     10.77254      4.00942         0.002451     -0.013872      0.002311
      2.50693      9.18828      4.57467        -0.023253     -0.008330      0.013173
 -----------------------------------------------------------------------------------
    total drift:                               -0.002044      0.004644     -0.001566


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -653.13949422 eV

  energy  without entropy=     -653.13949422  energy(sigma->0) =     -653.13949422
 


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


    POTLOK:  cpu time    0.4540: real time    0.4550


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


 stress matrix after NEB project (eV)
     -5.13189     -0.37312     -0.22623
     -0.37312     -2.61953      0.23243
     -0.22623      0.23243     -3.23921
  FORCES: max atom, RMS     0.027993    0.009533
  FORCE total and by dimension    0.090439    0.023253
  Stress total and by dimension    6.646767    5.131886
 writing wavefunctions
     LOOP+:  cpu time   72.8881: real time   73.3216
    4ORBIT:  cpu time    0.0000: real time    0.0001
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.293   0.377   6.084   6.753
  2        0.292   0.378   6.083   6.753
  3        0.293   0.378   6.083   6.754
  4        0.313   0.416   6.055   6.785
  5        0.310   0.409   6.032   6.751
  6        0.369   0.542   6.211   7.122
  7        0.643   0.048   0.000   0.690
  8        0.643   0.048   0.000   0.691
  9        0.643   0.047   0.000   0.690
 10        0.642   0.048   0.000   0.689
 11        0.642   0.048   0.000   0.689
 12        0.643   0.047   0.000   0.690
 13        0.647   0.046   0.000   0.693
 14        0.647   0.046   0.000   0.693
 15        0.647   0.046   0.000   0.693
 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        0.642   0.047   0.000   0.688
 22        0.641   0.046   0.000   0.687
 23        0.642   0.047   0.000   0.689
 24        0.641   0.047   0.000   0.687
 25        0.632   0.046   0.000   0.679
 26        0.641   0.043   0.000   0.684
 27        0.640   0.044   0.000   0.683
 28        0.645   0.043   0.000   0.688
 29        0.852   1.705   0.000   2.557
 30        0.853   1.705   0.000   2.558
 31        0.852   1.705   0.000   2.558
 32        0.854   1.713   0.000   2.567
 33        0.852   1.707   0.000   2.559
 34        0.853   1.707   0.000   2.560
 35        0.856   1.786   0.000   2.642
 36        0.856   1.786   0.000   2.642
 37        0.856   1.785   0.000   2.641
 38        0.858   1.783   0.000   2.641
 39        0.857   1.785   0.000   2.642
 40        0.858   1.788   0.000   2.646
 41        0.870   1.765   0.000   2.635
 42        0.870   1.765   0.000   2.635
 43        0.870   1.765   0.000   2.636
 44        0.870   1.765   0.000   2.636
 45        0.869   1.763   0.000   2.632
 46        0.870   1.766   0.000   2.636
 47        0.859   1.776   0.000   2.634
 48        0.859   1.777   0.000   2.635
 49        0.859   1.778   0.000   2.637
 50        0.859   1.774   0.000   2.633
 51        0.859   1.774   0.000   2.633
 52        0.859   1.775   0.000   2.634
 53        0.871   1.762   0.000   2.633
 54        0.871   1.763   0.000   2.634
 55        0.871   1.761   0.000   2.633
 56        0.872   1.764   0.000   2.636
 57        0.871   1.762   0.000   2.633
 58        0.871   1.763   0.000   2.634
 59        0.871   1.784   0.000   2.655
 60        0.871   1.784   0.000   2.655
 61        0.871   1.784   0.000   2.655
 62        0.871   1.787   0.000   2.659
 63        0.871   1.785   0.000   2.656
 64        0.872   1.784   0.000   2.656
 65        0.862   1.691   0.000   2.553
 66        0.861   1.691   0.000   2.553
 67        0.861   1.691   0.000   2.552
 68        0.863   1.692   0.000   2.555
 69        0.859   1.687   0.000   2.547
 70        0.863   1.690   0.000   2.553
 71        0.841   1.809   0.000   2.650
 72        1.552   3.554   0.000   5.105
 73        1.552   3.554   0.000   5.106
 74        1.551   3.553   0.000   5.105
 75        1.552   3.564   0.000   5.115
 76        1.551   3.559   0.000   5.110
 77        1.555   3.540   0.000   5.095
 78        1.563   3.593   0.000   5.156
 79        1.564   3.592   0.000   5.156
 80        1.563   3.592   0.000   5.156
 81        1.560   3.601   0.000   5.161
 82        1.565   3.586   0.000   5.152
 83        1.566   3.587   0.000   5.154
 84        1.571   3.561   0.000   5.133
 85        1.572   3.560   0.000   5.132
 86        1.571   3.562   0.000   5.133
 87        1.570   3.570   0.000   5.140
 88        1.571   3.566   0.000   5.136
 89        1.577   3.556   0.000   5.133
 90        1.601   3.286   0.000   4.886
------------------------------------------------
tot       82.836 146.488  36.548 265.873
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.018   0.023   3.503   3.544
  2        0.018   0.023   3.504   3.545
  3        0.018   0.023   3.504   3.546
  4        0.021   0.030   3.577   3.627
  5        0.023   0.030   3.593   3.646
  6        0.009   0.006   2.743   2.758
  7        0.000  -0.000   0.000   0.000
  8        0.000  -0.000   0.000   0.000
  9        0.000  -0.000   0.000   0.000
 10        0.000   0.000   0.000   0.000
 11        0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13        0.000  -0.000   0.000   0.000
 14        0.000  -0.000   0.000   0.000
 15        0.000  -0.000   0.000   0.000
 16        0.000  -0.000   0.000   0.000
 17        0.000  -0.000   0.000   0.000
 18        0.000   0.000   0.000   0.000
 19       -0.000   0.000   0.000  -0.000
 20       -0.000   0.000   0.000   0.000
 21       -0.000   0.000   0.000  -0.000
 22       -0.000   0.000   0.000   0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25       -0.000   0.000   0.000  -0.000
 26        0.000   0.000   0.000   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  -0.001
 30        0.000  -0.001   0.000  -0.001
 31        0.000  -0.002   0.000  -0.001
 32        0.001   0.002   0.000   0.004
 33        0.002   0.005   0.000   0.006
 34        0.001   0.006   0.000   0.007
 35        0.002   0.013   0.000   0.015
 36        0.002   0.013   0.000   0.015
 37        0.002   0.013   0.000   0.015
 38        0.003   0.010   0.000   0.012
 39        0.002   0.010   0.000   0.012
 40        0.002   0.010   0.000   0.012
 41       -0.000  -0.003   0.000  -0.003
 42       -0.000  -0.003   0.000  -0.003
 43        0.000  -0.002   0.000  -0.002
 44        0.000   0.002   0.000   0.002
 45        0.000   0.001   0.000   0.001
 46        0.000   0.003   0.000   0.003
 47        0.001   0.009   0.000   0.009
 48        0.001   0.009   0.000   0.009
 49        0.000   0.008   0.000   0.008
 50        0.000   0.002   0.000   0.002
 51        0.000   0.007   0.000   0.007
 52        0.000   0.003   0.000   0.003
 53       -0.000  -0.004   0.000  -0.004
 54        0.000  -0.003   0.000  -0.003
 55       -0.000  -0.004   0.000  -0.004
 56        0.000  -0.001   0.000  -0.001
 57        0.000   0.001   0.000   0.001
 58        0.000   0.002   0.000   0.002
 59        0.002   0.010   0.000   0.012
 60        0.002   0.010   0.000   0.011
 61        0.002   0.010   0.000   0.012
 62        0.001   0.009   0.000   0.011
 63        0.001   0.005   0.000   0.006
 64        0.001   0.004   0.000   0.005
 65        0.001  -0.005   0.000  -0.004
 66        0.001  -0.005   0.000  -0.004
 67        0.001  -0.005   0.000  -0.004
 68        0.001   0.003   0.000   0.004
 69        0.002   0.004   0.000   0.007
 70        0.001   0.007   0.000   0.008
 71        0.000   0.000   0.000   0.000
 72        0.013   0.110   0.000   0.123
 73        0.013   0.109   0.000   0.121
 74        0.013   0.111   0.000   0.124
 75        0.013   0.111   0.000   0.124
 76        0.012   0.073   0.000   0.084
 77        0.013   0.097   0.000   0.109
 78        0.012   0.091   0.000   0.104
 79        0.012   0.091   0.000   0.104
 80        0.012   0.090   0.000   0.103
 81        0.014   0.113   0.000   0.128
 82        0.008   0.039   0.000   0.046
 83        0.014   0.100   0.000   0.114
 84        0.004   0.046   0.000   0.050
 85        0.004   0.045   0.000   0.049
 86        0.004   0.046   0.000   0.050
 87        0.005   0.058   0.000   0.062
 88        0.005   0.070   0.000   0.076
 89        0.005   0.051   0.000   0.056
 90        0.006   0.435   0.000   0.441
------------------------------------------------
tot        0.328   2.172  20.423  22.923
 

 total amount of memory used by VASP on root node   156104. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      24583. kBytes
   fftplans  :      11690. kBytes
   grid      :      35363. kBytes
   one-center:        279. kBytes
   wavefun   :      54189. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      144.736
                            User time (sec):      141.892
                          System time (sec):        2.844
                         Elapsed time (sec):      147.430
  
                   Maximum memory used (kb):      316856.
                   Average memory used (kb):           0.
  
                          Minor page faults:        91814
                          Major page faults:            5
                 Voluntary context switches:        27471
