 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.05.31  07:29:40
 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  0.840  0.373  0.665-  73 2.03  69 2.04  75 2.05  79 2.05  67 2.15   3 2.78   2 2.78
   2  0.173  0.290  0.626-  74 2.03  67 2.04  73 2.04  80 2.06  68 2.15   1 2.78   3 2.79
   3  0.508  0.335  0.709-  75 2.02  68 2.04  81 2.04  74 2.05  69 2.15   1 2.78   2 2.79
   4  0.158  0.710  0.334-  78 1.99  76 1.99  82 2.01  72 2.03  70 2.14   6 2.77   5 2.86
   5  0.824  0.665  0.379-  70 1.99  71 2.01  83 2.02  76 2.03  77 2.11   4 2.86   6 3.08
   6  0.461  0.614  0.284-  85 1.64  72 2.07  71 2.11  77 2.13  78 2.13  84 2.15   4 2.77   5 3.08

   7  0.229  0.458  0.912-  37 1.09
   8  0.560  0.453  0.542-  38 1.09
   9  0.889  0.086  0.544-  39 1.09
  10  0.778  0.547  0.090-  40 1.09
  11  0.437  0.909  0.451-  41 1.09
  12  0.108  0.545  0.457-  42 1.09
  13  0.999  0.448  0.452-  49 1.09
  14  0.327  0.002  0.549-  50 1.09
  15  0.669  0.549  0.997-  51 1.09
  16  0.991  0.994  0.548-  52 1.09
  17  0.665  0.449  0.445-  53 1.09
  18  0.337  0.553  0.004-  54 1.09
  19  0.864  0.385  0.510-  55 1.09
  20  0.195  0.123  0.614-  56 1.09
  21  0.533  0.490  0.877-  57 1.09
  22  0.127  0.874  0.491-  58 1.09
  23  0.801  0.509  0.385-  59 1.09
  24  0.473  0.616  0.124-  60 1.09
  25  0.134  0.379  0.555-  67 1.34  55 1.42  32 1.44
  26  0.466  0.174  0.619-  68 1.34  56 1.42  33 1.44
  27  0.802  0.444  0.825-  69 1.34  57 1.41  31 1.44
  28  0.860  0.823  0.441-  70 1.34  58 1.41  35 1.43
  29  0.535  0.561  0.387-  71 1.35  59 1.41  36 1.43
  30  0.204  0.620  0.175-  72 1.35  60 1.41  34 1.43
  31  0.004  0.436  0.837-  37 1.41  27 1.44  61 1.46
  32  0.336  0.399  0.564-  38 1.41  25 1.44  62 1.46
  33  0.667  0.162  0.599-  39 1.41  26 1.44  63 1.46
  34  0.004  0.600  0.164-  40 1.41  30 1.43  64 1.47
  35  0.662  0.834  0.429-  41 1.41  28 1.43  65 1.47
  36  0.335  0.570  0.408-  42 1.41  29 1.43  66 1.46
  37  0.077  0.468  0.906-   7 1.09  43 1.39  31 1.41
  38  0.407  0.437  0.532-   8 1.09  44 1.39  32 1.41
  39  0.737  0.093  0.560-   9 1.09  45 1.39  33 1.41
  40  0.930  0.563  0.095-  10 1.09  46 1.40  34 1.41
  41  0.588  0.903  0.462-  11 1.09  47 1.40  35 1.41
  42  0.260  0.535  0.441-  12 1.09  48 1.39  36 1.41
  43  0.962  0.509  0.965-  37 1.39  51 1.42  46 1.48
  44  0.293  0.455  0.492-  38 1.39  49 1.42  48 1.48
  45  0.620  0.034  0.541-  39 1.39  50 1.41  47 1.48
  46  0.044  0.545  0.036-  40 1.40  54 1.41  43 1.48
  47  0.701  0.962  0.505-  41 1.40  52 1.41  45 1.48
  48  0.375  0.492  0.456-  42 1.39  53 1.41  44 1.48
  49  0.094  0.436  0.484-  13 1.09  55 1.38  44 1.42
  50  0.422  0.047  0.561-  14 1.09  56 1.38  45 1.41
  51  0.763  0.516  0.952-  15 1.09  57 1.38  43 1.42
  52  0.898  0.950  0.514-  16 1.09  58 1.38  47 1.41
  53  0.572  0.484  0.435-  17 1.09  59 1.39  48 1.41
  54  0.243  0.565  0.048-  18 1.09  60 1.38  46 1.41
  55  0.017  0.400  0.516-  19 1.09  49 1.38  25 1.42
  56  0.348  0.114  0.598-  20 1.09  50 1.38  26 1.42
  57  0.686  0.484  0.885-  21 1.09  51 1.38  27 1.41
  58  0.976  0.883  0.483-  22 1.09  52 1.38  28 1.41
  59  0.649  0.517  0.402-  23 1.09  53 1.39  29 1.41
  60  0.320  0.601  0.116-  24 1.09  54 1.38  30 1.41
  61  0.143  0.397  0.780-  81 1.27  73 1.31  31 1.46
  62  0.475  0.381  0.602-  79 1.27  74 1.31  32 1.46
  63  0.808  0.219  0.617-  80 1.27  75 1.31  33 1.46
  64  0.868  0.613  0.221-  84 1.26  76 1.31  34 1.47
  65  0.530  0.776  0.384-  82 1.28  77 1.30  35 1.47
  66  0.202  0.616  0.397-  83 1.28  78 1.30  36 1.46
  67  0.049  0.342  0.581-  25 1.34   2 2.04   1 2.15
  68  0.382  0.237  0.657-  26 1.34   3 2.04   2 2.15
  69  0.717  0.417  0.762-  27 1.34   1 2.04   3 2.15
  70  0.944  0.760  0.415-  28 1.34   5 1.99   4 2.14
  71  0.618  0.592  0.353-  29 1.35   5 2.01   6 2.11
  72  0.289  0.658  0.239-  30 1.35   4 2.03   6 2.07
  73  0.091  0.379  0.716-  61 1.31   1 2.03   2 2.04
  74  0.424  0.335  0.620-  62 1.31   2 2.03   3 2.05
  75  0.757  0.283  0.664-  63 1.31   3 2.02   1 2.05
  76  0.940  0.644  0.285-  64 1.31   4 1.99   5 2.03
  77  0.595  0.712  0.353-  65 1.30   5 2.11   6 2.13
  78  0.276  0.655  0.374-  66 1.30   4 1.99   6 2.13
  79  0.646  0.407  0.618-  62 1.27   1 2.05
  80  0.978  0.208  0.591-  63 1.27   2 2.06
  81  0.314  0.382  0.790-  61 1.27   3 2.04
  82  0.353  0.789  0.376-  65 1.28   4 2.01
  83  0.020  0.620  0.411-  66 1.28   5 2.02
  84  0.692  0.594  0.210-  64 1.26   6 2.15
  85  0.357  0.537  0.240-   6 1.64
 

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=    230
   number of dos      NEDOS =    301   number of ions     NIONS =     85
   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  18  42  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 =     348.0000    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 =  0.11E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      33.84       228.34
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.809716  1.530141  8.920525  0.655640
  Thomas-Fermi vector in A             =   1.918758
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)


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

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

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

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



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


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           56
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      520.00
  volume of cell :     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) 
   0.84020151  0.37273052  0.66455714
   0.17289339  0.28961533  0.62598187
   0.50766764  0.33450495  0.70922062
   0.15800819  0.71044028  0.33414027
   0.82373325  0.66533656  0.37875438
   0.46090743  0.61420899  0.28396942
   0.22927980  0.45822400  0.91175207
   0.55990791  0.45304681  0.54211451
   0.88912487  0.08634316  0.54385279
   0.77800728  0.54689767  0.08961527
   0.43653030  0.90938936  0.45111701
   0.10816084  0.54471503  0.45734596
   0.99934306  0.44781112  0.45196883
   0.32711989  0.00241755  0.54939903
   0.66912746  0.54863286  0.99677637
   0.99082002  0.99439050  0.54831352
   0.66498540  0.44912208  0.44462233
   0.33697230  0.55292707  0.00386572
   0.86410725  0.38514735  0.50950666
   0.19498577  0.12311181  0.61373404
   0.53285520  0.49024156  0.87671062
   0.12714077  0.87404684  0.49104878
   0.80078020  0.50947893  0.38469922
   0.47303204  0.61569528  0.12425864
   0.13389250  0.37932642  0.55534387
   0.46552103  0.17412270  0.61906496
   0.80234909  0.44411177  0.82498266
   0.86020985  0.82331644  0.44072930
   0.53460536  0.56144372  0.38656669
   0.20379413  0.62015426  0.17533960
   0.00414975  0.43610387  0.83660082
   0.33554921  0.39920383  0.56360152
   0.66684274  0.16213245  0.59873120
   0.00373142  0.59965546  0.16428284
   0.66170638  0.83411231  0.42929127
   0.33464617  0.57022031  0.40759997
   0.07661226  0.46772211  0.90583769
   0.40740618  0.43738038  0.53248776
   0.73672808  0.09263285  0.55968486
   0.93007811  0.56298565  0.09535424
   0.58790227  0.90322114  0.46189650
   0.26038293  0.53514776  0.44135057
   0.96211653  0.50892017  0.96467005
   0.29261482  0.45535599  0.49164064
   0.62039614  0.03400089  0.54127582
   0.04442404  0.54535407  0.03636959
   0.70124564  0.96204220  0.50493932
   0.37455403  0.49185984  0.45638649
   0.09390592  0.43585851  0.48449213
   0.42235706  0.04676321  0.56146096
   0.76333646  0.51587152  0.95229775
   0.89839820  0.94991470  0.51411706
   0.57180269  0.48392034  0.43544197
   0.24279958  0.56498980  0.04844359
   0.01719271  0.40010282  0.51583224
   0.34753248  0.11408216  0.59813987
   0.68607593  0.48404768  0.88526026
   0.97569457  0.88291257  0.48282631
   0.64916222  0.51723308  0.40150546
   0.31999608  0.60073409  0.11551207
   0.14318586  0.39720886  0.77973940
   0.47513715  0.38100902  0.60219832
   0.80767281  0.21877522  0.61732877
   0.86783369  0.61253565  0.22138636
   0.52971829  0.77606168  0.38393983
   0.20150137  0.61621117  0.39710302
   0.04928643  0.34238962  0.58145651
   0.38218780  0.23728508  0.65652321
   0.71743446  0.41737952  0.76190384
   0.94368428  0.75987693  0.41498743
   0.61799734  0.59157036  0.35272261
   0.28918047  0.65825950  0.23871881
   0.09123292  0.37878704  0.71560134
   0.42402982  0.33483219  0.62009953
   0.75746719  0.28284708  0.66384555
   0.93970663  0.64389947  0.28531803
   0.59546362  0.71219074  0.35254511
   0.27568165  0.65476255  0.37356735
   0.64587024  0.40711312  0.61757717
   0.97837222  0.20790871  0.59121245
   0.31420404  0.38206150  0.79043538
   0.35275788  0.78899330  0.37618476
   0.02040960  0.61951788  0.41142262
   0.69241907  0.59395551  0.21017099
   0.35672474  0.53717266  0.24029745
 
 position of ions in cartesian coordinates  (Angst):
   5.77175000  0.88940000 12.65432000
   1.18768000 -0.51400000 11.91978000
   3.48741000 -0.44210000 13.50479000
   1.08541000 11.94728000  6.36261000
   5.65861000 10.46509000  7.21214000
   3.16618000 10.38297000  5.40727000
   1.57502000  0.05158000 17.36134000
   3.84627000  4.00145000 10.32280000
   6.10784000 -4.08052000 10.35590000
   5.34450000 11.03965000  1.70643000
   2.99871000 15.03564000  8.59005000
   0.74299000  6.94892000  8.70866000
   6.86497000  4.87737000  8.60627000
   2.24715000 -5.98680000 10.46151000
   4.59655000  1.10470000 18.98035000
   6.80640000 15.83604000 10.44084000
   4.56810000  4.98696000  8.46638000
   2.31481000 12.11493000  0.07361000
   5.93597000  2.86700000  9.70189000
   1.33945000 -4.04033000 11.68656000
   3.66043000  1.14080000 16.69409000
   0.87336000 13.81955000  9.35042000
   5.50094000  6.97283000  7.32534000
   3.24947000 12.17147000  2.36610000
   0.91976000  2.23509000 10.57471000
   3.19789000 -2.97734000 11.78807000
   5.51172000  0.69521000 15.70910000
   5.90918000 13.25732000  8.39225000
   3.67245000  8.09487000  7.36090000
   1.39994000 11.70794000  3.33877000
   0.02849000  0.39141000 15.93033000
   2.30504000  2.58136000 10.73195000
   4.58087000 -3.01743000 11.40088000
   0.02561000 11.37878000  3.12823000
   4.54556000 13.62044000  8.17445000
   2.29883000  8.05661000  7.76141000
   0.52627000  0.32544000 17.24872000
   2.79866000  3.76282000 10.13949000
   5.06095000 -4.11628000 10.65737000
   6.38915000 11.33029000  1.81571000
   4.03856000 14.78151000  8.79531000
   1.78868000  6.91441000  8.40408000
   6.60924000  0.58449000 18.36899000
   2.01010000  4.60712000  9.36169000
   4.26181000 -5.20306000 10.30683000
   0.30515000 11.59108000  0.69254000
   4.81717000 15.60163000  9.61492000
   2.57298000  5.79732000  8.69039000
   0.64507000  4.25701000  9.22557000
   2.90138000 -5.14436000 10.69119000
   5.24372000  0.87335000 18.13340000
   6.17151000 15.23408000  9.78968000
   3.92798000  5.85301000  8.29157000
   1.66789000 11.89008000  0.92245000
   0.11809000  3.12629000  9.82234000
   2.38737000 -4.06743000 11.38962000
   4.71298000  0.91062000 16.85689000
   6.70250000 14.10488000  9.19385000
   4.45940000  6.95856000  7.64536000
   2.19819000 11.93867000  2.19955000
   0.98360000  0.16133000 14.84759000
   3.26394000  1.75698000 11.46690000
   5.54830000 -1.97646000 11.75501000
   5.96156000 11.03420000  4.21558000
   3.63887000 12.84264000  7.31088000
   1.38419000  9.18323000  7.56153000
   0.33856000  1.13587000 11.07194000
   2.62543000 -2.00037000 12.50134000
   4.92840000  0.80091000 14.50797000
   6.48261000 12.14545000  7.90208000
   4.24531000  9.12935000  6.71645000
   1.98650000 11.84900000  4.54562000
   0.62671000  0.46140000 13.62629000
   2.91286000  0.54487000 11.80777000
   5.20341000 -1.07908000 12.64077000
   6.45529000 11.02096000  5.43295000
   4.09051000 11.78343000  6.71307000
   1.89377000 10.28962000  7.11337000
   4.43679000  2.16187000 11.75974000
   6.72092000 -1.92827000 11.25771000
   2.15841000 -0.28931000 15.05126000
   2.42324000 13.21223000  7.16321000
   0.14018000  9.09851000  7.83420000
   4.75655000 10.74897000  4.00202000
   2.45050000  9.16926000  4.57568000
 


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


 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   153224. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      23962. kBytes
   fftplans  :      11690. kBytes
   grid      :      35363. kBytes
   one-center:        279. kBytes
   wavefun   :      51930. kBytes
 
     INWAV:  cpu time    5.5503: real time    5.5518
 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          755 (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    0.0053: real time    0.0073


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


    POTLOK:  cpu time    0.5458: real time    0.5472
    SETDIJ:  cpu time    0.0311: real time    0.0337
    TRIAL :  cpu time    7.2840: real time    7.3390
    CORREC:  cpu time    2.6185: real time    2.6205
    CHARGE:  cpu time    0.4855: real time    0.4856
    --------------------------------------------
      LOOP:  cpu time   10.9821: real time   11.0437

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6228599E+03  (-0.4707216E-06)
 number of electron     348.0000008 magnetization      24.0000001
 augmentation part       41.9236515 magnetization      16.6293520

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       225.63080811
  Ewald energy   TEWEN  =     41598.82976777
  -Hartree energ DENC   =    -57863.25826395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1198.57383440
  PAW double counting   =     31157.40706592   -31283.09022096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3842.64967440
  atomic energy  EATOM  =     18185.69682309
  ---------------------------------------------------
  free energy    TOTEN  =      -622.85986002 eV

  energy without entropy =     -622.85986002  energy(sigma->0) =     -622.85986002


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




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


    POTLOK:  cpu time    0.5696: real time    0.5701
    SETDIJ:  cpu time    0.0167: real time    0.0167
    TRIAL :  cpu time    7.1981: real time    7.1995
    CORREC:  cpu time    2.5259: real time    2.5264
    CHARGE:  cpu time    0.5004: real time    0.5006
    --------------------------------------------
      LOOP:  cpu time   10.8117: real time   10.8142

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4807298E-06  (-0.4610752E-06)
 number of electron     348.0000008 magnetization      24.0000001
 augmentation part       41.9236918 magnetization      16.6293798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       225.63080811
  Ewald energy   TEWEN  =     41598.82976777
  -Hartree energ DENC   =    -57863.27598214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1198.57413075
  PAW double counting   =     31157.43950562   -31283.12441567
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3842.63049803
  atomic energy  EATOM  =     18185.69682309
  ---------------------------------------------------
  free energy    TOTEN  =      -622.85986050 eV

  energy without entropy =     -622.85986050  energy(sigma->0) =     -622.85986050


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


  average scaling for gradient   1.0260


 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 -52.6939       2 -52.6866       3 -52.6904       4 -53.1075       5 -53.1607
       6 -53.1605       7 -40.5825       8 -40.6093       9 -40.6685      10 -40.4942
      11 -40.7061      12 -40.6084      13 -40.7285      14 -40.8095      15 -40.7046
      16 -40.8607      17 -40.7232      18 -40.6864      19 -40.5433      20 -40.5871
      21 -40.5295      22 -40.7183      23 -40.5189      24 -40.4628      25 -58.8781
      26 -58.9150      27 -58.8618      28 -59.0216      29 -58.8749      30 -58.7955
      31 -57.6759      32 -57.6938      33 -57.7360      34 -57.6312      35 -57.8236
      36 -57.6757      37 -57.3712      38 -57.3956      39 -57.4537      40 -57.3103
      41 -57.5261      42 -57.3862      43 -57.4471      44 -57.4750      45 -57.5396
      46 -57.4469      47 -57.6127      48 -57.4902      49 -57.4311      50 -57.4916
      51 -57.4058      52 -57.5603      53 -57.4279      54 -57.3648      55 -57.1988
      56 -57.2435      57 -57.1791      58 -57.3653      59 -57.2112      60 -57.1486
      61 -60.5046      62 -60.5109      63 -60.5343      64 -60.4561      65 -60.6421
      66 -60.5422      67 -78.9956      68 -79.0133      69 -78.9898      70 -79.3132
      71 -79.1619      72 -79.1834      73 -79.7669      74 -79.7703      75 -79.7830
      76 -79.7720      77 -79.6705      78 -79.7050      79 -79.2095      80 -79.2239
      81 -79.2063      82 -79.3156      83 -79.3059      84 -79.0011      85 -77.8584
 
 
 
 E-fermi :  -2.5371     XC(G=0):  -3.2814     alpha+bet : -2.4544


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.0619      1.00000
      2     -26.0506      1.00000
      3     -25.9358      1.00000
      4     -25.9247      1.00000
      5     -25.9153      1.00000
      6     -25.8307      1.00000
      7     -24.2939      1.00000
      8     -24.0667      1.00000
      9     -24.0388      1.00000
     10     -24.0383      1.00000
     11     -23.9993      1.00000
     12     -23.9814      1.00000
     13     -23.6199      1.00000
     14     -23.5945      1.00000
     15     -23.5403      1.00000
     16     -23.5292      1.00000
     17     -23.5287      1.00000
     18     -23.5223      1.00000
     19     -20.4582      1.00000
     20     -20.1747      1.00000
     21     -20.0793      1.00000
     22     -20.0379      1.00000
     23     -19.5579      1.00000
     24     -19.4688      1.00000
     25     -19.4251      1.00000
     26     -17.8290      1.00000
     27     -17.7299      1.00000
     28     -17.6809      1.00000
     29     -17.5633      1.00000
     30     -17.4734      1.00000
     31     -17.4249      1.00000
     32     -17.2656      1.00000
     33     -17.1740      1.00000
     34     -17.1271      1.00000
     35     -16.1428      1.00000
     36     -16.0236      1.00000
     37     -15.9721      1.00000
     38     -14.7937      1.00000
     39     -14.7203      1.00000
     40     -14.6851      1.00000
     41     -14.4289      1.00000
     42     -14.3752      1.00000
     43     -14.3366      1.00000
     44     -13.8916      1.00000
     45     -13.6926      1.00000
     46     -13.6594      1.00000
     47     -13.3917      1.00000
     48     -13.3094      1.00000
     49     -13.2651      1.00000
     50     -12.9415      1.00000
     51     -12.9231      1.00000
     52     -12.7224      1.00000
     53     -12.6812      1.00000
     54     -12.5969      1.00000
     55     -12.5040      1.00000
     56     -12.0985      1.00000
     57     -12.0514      1.00000
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     59     -11.4455      1.00000
     60     -11.4383      1.00000
     61     -11.3688      1.00000
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     63     -11.1581      1.00000
     64     -11.0997      1.00000
     65     -11.0243      1.00000
     66     -10.9956      1.00000
     67     -10.8972      1.00000
     68     -10.8484      1.00000
     69     -10.8146      1.00000
     70     -10.7783      1.00000
     71     -10.4470      1.00000
     72     -10.4217      1.00000
     73     -10.3709      1.00000
     74     -10.3565      1.00000
     75     -10.3063      1.00000
     76     -10.2322      1.00000
     77     -10.1351      1.00000
     78     -10.0844      1.00000
     79     -10.0471      1.00000
     80     -10.0288      1.00000
     81      -9.9757      1.00000
     82      -9.7762      1.00000
     83      -9.7499      1.00000
     84      -9.7149      1.00000
     85      -9.6092      1.00000
     86      -9.6020      1.00000
     87      -9.5564      1.00000
     88      -9.4782      1.00000
     89      -8.9902      1.00000
     90      -8.9240      1.00000
     91      -8.8830      1.00000
     92      -8.8424      1.00000
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     95      -8.7390      1.00000
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     99      -8.6259      1.00000
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    128      -6.9423      1.00000
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    131      -6.7281      1.00000
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    135      -6.5007      1.00000
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    157      -5.2370      1.00000
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    159      -5.0951      1.00000
    160      -5.0413      1.00000
    161      -4.9781      1.00000
    162      -4.9732      1.00000
    163      -4.9585      1.00000
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    165      -4.8364      1.00000
    166      -4.7577      1.00000
    167      -4.7453      1.00000
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    169      -4.6589      1.00000
    170      -4.5746      1.00000
    171      -4.5630      1.00000
    172      -4.5489      1.00000
    173      -4.4038      1.00000
    174      -4.3508      1.00000
    175      -4.2544      1.00000
    176      -3.9476      1.00000
    177      -3.8366      1.00000
    178      -3.7860      1.00000
    179      -3.6922      1.00000
    180      -3.6540      1.00000
    181      -3.6038      1.00000
    182      -3.5025      1.00000
    183      -3.4891      1.00000
    184      -3.2969      1.00000
    185      -3.2344      1.00000
    186      -3.2189      1.00000
    187      -2.0321      0.00000
    188      -0.9930      0.00000
    189      -0.9079      0.00000
    190      -0.8722      0.00000
    191      -0.8682      0.00000
    192      -0.8122      0.00000
    193      -0.7125      0.00000
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    195      -0.0682      0.00000
    196      -0.0265      0.00000
    197       0.6573      0.00000
    198       0.6757      0.00000
    199       0.7420      0.00000
    200       0.7916      0.00000
    201       0.8178      0.00000
    202       1.2322      0.00000
    203       1.2645      0.00000
    204       1.2790      0.00000
    205       1.3817      0.00000
    206       1.4258      0.00000
    207       1.4741      0.00000
    208       1.5716      0.00000
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    210       1.7340      0.00000
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    213       2.1700      0.00000
    214       2.2144      0.00000
    215       2.2217      0.00000
    216       2.2679      0.00000
    217       2.3221      0.00000
    218       2.4074      0.00000
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    223       2.7337      0.00000
    224       2.8846      0.00000
    225       2.9590      0.00000
    226       3.0435      0.00000
    227       3.0955      0.00000
    228       3.2160      0.00000
    229       3.2593      0.00000
    230       3.3024      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.0429      1.00000
      2     -26.0318      1.00000
      3     -25.9506      1.00000
      4     -25.9263      1.00000
      5     -25.9237      1.00000
      6     -25.8334      1.00000
      7     -24.3072      1.00000
      8     -24.0923      1.00000
      9     -24.0582      1.00000
     10     -24.0438      1.00000
     11     -24.0323      1.00000
     12     -23.9729      1.00000
     13     -23.6069      1.00000
     14     -23.5815      1.00000
     15     -23.5315      1.00000
     16     -23.5171      1.00000
     17     -23.5162      1.00000
     18     -23.5045      1.00000
     19     -20.4580      1.00000
     20     -20.1686      1.00000
     21     -20.0731      1.00000
     22     -20.0318      1.00000
     23     -19.5559      1.00000
     24     -19.4675      1.00000
     25     -19.4251      1.00000
     26     -17.8157      1.00000
     27     -17.7251      1.00000
     28     -17.6780      1.00000
     29     -17.5801      1.00000
     30     -17.4910      1.00000
     31     -17.4442      1.00000
     32     -17.2670      1.00000
     33     -17.1756      1.00000
     34     -17.1283      1.00000
     35     -16.1387      1.00000
     36     -16.0348      1.00000
     37     -15.9802      1.00000
     38     -14.8084      1.00000
     39     -14.7360      1.00000
     40     -14.6981      1.00000
     41     -14.4072      1.00000
     42     -14.3537      1.00000
     43     -14.3080      1.00000
     44     -13.8591      1.00000
     45     -13.7079      1.00000
     46     -13.6155      1.00000
     47     -13.3977      1.00000
     48     -13.3225      1.00000
     49     -13.2691      1.00000
     50     -12.9835      1.00000
     51     -12.8404      1.00000
     52     -12.7723      1.00000
     53     -12.7452      1.00000
     54     -12.6363      1.00000
     55     -12.5037      1.00000
     56     -12.0595      1.00000
     57     -11.9832      1.00000
     58     -11.8172      1.00000
     59     -11.4530      1.00000
     60     -11.4248      1.00000
     61     -11.3700      1.00000
     62     -11.2301      1.00000
     63     -11.1317      1.00000
     64     -11.1083      1.00000
     65     -11.0617      1.00000
     66     -11.0221      1.00000
     67     -10.9469      1.00000
     68     -10.8333      1.00000
     69     -10.7392      1.00000
     70     -10.6878      1.00000
     71     -10.5289      1.00000
     72     -10.4516      1.00000
     73     -10.3916      1.00000
     74     -10.3068      1.00000
     75     -10.2570      1.00000
     76     -10.1785      1.00000
     77     -10.1192      1.00000
     78     -10.0608      1.00000
     79      -9.9873      1.00000
     80      -9.9569      1.00000
     81      -9.8595      1.00000
     82      -9.7545      1.00000
     83      -9.7395      1.00000
     84      -9.7214      1.00000
     85      -9.6206      1.00000
     86      -9.5848      1.00000
     87      -9.5190      1.00000
     88      -9.4542      1.00000
     89      -9.1161      1.00000
     90      -9.0371      1.00000
     91      -9.0006      1.00000
     92      -8.9659      1.00000
     93      -8.9366      1.00000
     94      -8.9272      1.00000
     95      -8.8781      1.00000
     96      -8.8271      1.00000
     97      -8.7515      1.00000
     98      -8.6800      1.00000
     99      -8.6152      1.00000
    100      -8.5927      1.00000
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    177      -3.8525      1.00000
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    181      -3.6366      1.00000
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    185      -3.3014      1.00000
    186      -3.1627      1.00000
    187      -2.0435      0.00000
    188      -1.0090      0.00000
    189      -0.9263      0.00000
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    195      -0.0319      0.00000
    196       0.0100      0.00000
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    198       0.7885      0.00000
    199       0.8548      0.00000
    200       0.8894      0.00000
    201       0.9267      0.00000
    202       1.2755      0.00000
    203       1.3862      0.00000
    204       1.3945      0.00000
    205       1.4481      0.00000
    206       1.5270      0.00000
    207       1.5692      0.00000
    208       1.6690      0.00000
    209       1.7337      0.00000
    210       1.8512      0.00000
    211       1.9989      0.00000
    212       2.0695      0.00000
    213       2.1118      0.00000
    214       2.1619      0.00000
    215       2.3013      0.00000
    216       2.3737      0.00000
    217       2.4112      0.00000
    218       2.4718      0.00000
    219       2.5132      0.00000
    220       2.5751      0.00000
    221       2.6373      0.00000
    222       2.6651      0.00000
    223       2.7534      0.00000
    224       2.8221      0.00000
    225       2.9481      0.00000
    226       3.0193      0.00000
    227       3.0778      0.00000
    228       3.1285      0.00000
    229       3.1715      0.00000
    230       3.2643      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.0169      1.00000
      2     -25.9939      1.00000
      3     -25.9836      1.00000
      4     -25.9448      1.00000
      5     -25.9235      1.00000
      6     -25.8358      1.00000
      7     -24.3202      1.00000
      8     -24.1132      1.00000
      9     -24.0770      1.00000
     10     -24.0531      1.00000
     11     -24.0521      1.00000
     12     -23.9750      1.00000
     13     -23.5963      1.00000
     14     -23.5695      1.00000
     15     -23.5216      1.00000
     16     -23.5104      1.00000
     17     -23.5020      1.00000
     18     -23.4852      1.00000
     19     -20.4577      1.00000
     20     -20.1625      1.00000
     21     -20.0668      1.00000
     22     -20.0257      1.00000
     23     -19.5541      1.00000
     24     -19.4662      1.00000
     25     -19.4252      1.00000
     26     -17.8020      1.00000
     27     -17.7199      1.00000
     28     -17.6759      1.00000
     29     -17.5962      1.00000
     30     -17.5080      1.00000
     31     -17.4630      1.00000
     32     -17.2689      1.00000
     33     -17.1779      1.00000
     34     -17.1304      1.00000
     35     -16.1317      1.00000
     36     -16.0479      1.00000
     37     -15.9883      1.00000
     38     -14.8210      1.00000
     39     -14.7492      1.00000
     40     -14.7076      1.00000
     41     -14.3881      1.00000
     42     -14.3338      1.00000
     43     -14.2838      1.00000
     44     -13.8168      1.00000
     45     -13.7315      1.00000
     46     -13.5813      1.00000
     47     -13.4048      1.00000
     48     -13.3398      1.00000
     49     -13.2775      1.00000
     50     -12.9302      1.00000
     51     -12.8694      1.00000
     52     -12.8073      1.00000
     53     -12.7450      1.00000
     54     -12.7417      1.00000
     55     -12.4784      1.00000
     56     -12.0084      1.00000
     57     -11.8656      1.00000
     58     -11.8429      1.00000
     59     -11.4560      1.00000
     60     -11.4098      1.00000
     61     -11.3336      1.00000
     62     -11.2534      1.00000
     63     -11.1319      1.00000
     64     -11.1060      1.00000
     65     -11.0744      1.00000
     66     -11.0321      1.00000
     67     -10.9521      1.00000
     68     -10.8081      1.00000
     69     -10.6955      1.00000
     70     -10.6392      1.00000
     71     -10.5851      1.00000
     72     -10.5340      1.00000
     73     -10.4464      1.00000
     74     -10.1944      1.00000
     75     -10.1750      1.00000
     76     -10.1172      1.00000
     77     -10.1042      1.00000
     78     -10.0188      1.00000
     79      -9.9124      1.00000
     80      -9.8794      1.00000
     81      -9.7899      1.00000
     82      -9.7779      1.00000
     83      -9.7496      1.00000
     84      -9.7122      1.00000
     85      -9.6750      1.00000
     86      -9.5672      1.00000
     87      -9.4923      1.00000
     88      -9.4200      1.00000
     89      -9.2668      1.00000
     90      -9.1898      1.00000
     91      -9.1487      1.00000
     92      -9.1197      1.00000
     93      -9.1011      1.00000
     94      -9.0250      1.00000
     95      -8.9619      1.00000
     96      -8.8506      1.00000
     97      -8.7606      1.00000
     98      -8.6634      1.00000
     99      -8.6140      1.00000
    100      -8.5863      1.00000
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    104      -8.1490      1.00000
    105      -8.0875      1.00000
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    109      -7.8492      1.00000
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    125      -6.9841      1.00000
    126      -6.9515      1.00000
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    130      -6.7709      1.00000
    131      -6.7493      1.00000
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    140      -6.1859      1.00000
    141      -6.1203      1.00000
    142      -6.0384      1.00000
    143      -6.0326      1.00000
    144      -6.0013      1.00000
    145      -5.8492      1.00000
    146      -5.8192      1.00000
    147      -5.7851      1.00000
    148      -5.7807      1.00000
    149      -5.6923      1.00000
    150      -5.6097      1.00000
    151      -5.6007      1.00000
    152      -5.5482      1.00000
    153      -5.4747      1.00000
    154      -5.3991      1.00000
    155      -5.3288      1.00000
    156      -5.3117      1.00000
    157      -5.2325      1.00000
    158      -5.1560      1.00000
    159      -5.1094      1.00000
    160      -5.0831      1.00000
    161      -5.0541      1.00000
    162      -4.9924      1.00000
    163      -4.9535      1.00000
    164      -4.9129      1.00000
    165      -4.7883      1.00000
    166      -4.7770      1.00000
    167      -4.7361      1.00000
    168      -4.7184      1.00000
    169      -4.6428      1.00000
    170      -4.5645      1.00000
    171      -4.5468      1.00000
    172      -4.5113      1.00000
    173      -4.3710      1.00000
    174      -4.3005      1.00000
    175      -4.2588      1.00000
    176      -4.0563      1.00000
    177      -3.8806      1.00000
    178      -3.7954      1.00000
    179      -3.7342      1.00000
    180      -3.6971      1.00000
    181      -3.6677      1.00000
    182      -3.5943      1.00000
    183      -3.4702      1.00000
    184      -3.3768      1.00000
    185      -3.3231      1.00000
    186      -3.1463      1.00000
    187      -2.0555      0.00000
    188      -1.0276      0.00000
    189      -0.9437      0.00000
    190      -0.9019      0.00000
    191      -0.8471      0.00000
    192      -0.7692      0.00000
    193      -0.6670      0.00000
    194      -0.1084      0.00000
    195       0.0147      0.00000
    196       0.0580      0.00000
    197       0.8067      0.00000
    198       0.8760      0.00000
    199       0.9734      0.00000
    200       1.0466      0.00000
    201       1.2697      0.00000
    202       1.2905      0.00000
    203       1.4085      0.00000
    204       1.4435      0.00000
    205       1.4923      0.00000
    206       1.5436      0.00000
    207       1.8048      0.00000
    208       1.8867      0.00000
    209       1.9123      0.00000
    210       1.9372      0.00000
    211       1.9591      0.00000
    212       1.9709      0.00000
    213       2.0466      0.00000
    214       2.1152      0.00000
    215       2.1602      0.00000
    216       2.2708      0.00000
    217       2.3758      0.00000
    218       2.4543      0.00000
    219       2.5260      0.00000
    220       2.5850      0.00000
    221       2.6668      0.00000
    222       2.7340      0.00000
    223       2.8478      0.00000
    224       2.8846      0.00000
    225       2.9233      0.00000
    226       2.9496      0.00000
    227       3.0400      0.00000
    228       3.0768      0.00000
    229       3.0881      0.00000
    230       3.1420      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9467      1.00000
      2     -25.9341      1.00000
      3     -25.8250      1.00000
      4     -25.8129      1.00000
      5     -25.8010      1.00000
      6     -25.7010      1.00000
      7     -24.1106      1.00000
      8     -23.9291      1.00000
      9     -23.8834      1.00000
     10     -23.8669      1.00000
     11     -23.8267      1.00000
     12     -23.8075      1.00000
     13     -23.4885      1.00000
     14     -23.4540      1.00000
     15     -23.4015      1.00000
     16     -23.3881      1.00000
     17     -23.3827      1.00000
     18     -23.3703      1.00000
     19     -20.1558      1.00000
     20     -20.0629      1.00000
     21     -20.0218      1.00000
     22     -19.6285      1.00000
     23     -19.5310      1.00000
     24     -19.4444      1.00000
     25     -19.3996      1.00000
     26     -17.7948      1.00000
     27     -17.6972      1.00000
     28     -17.6478      1.00000
     29     -17.5452      1.00000
     30     -17.4529      1.00000
     31     -17.4049      1.00000
     32     -17.2419      1.00000
     33     -17.1523      1.00000
     34     -17.1048      1.00000
     35     -16.1021      1.00000
     36     -15.9905      1.00000
     37     -15.9375      1.00000
     38     -14.7565      1.00000
     39     -14.6738      1.00000
     40     -14.6351      1.00000
     41     -14.3774      1.00000
     42     -14.3101      1.00000
     43     -14.2675      1.00000
     44     -13.8210      1.00000
     45     -13.6491      1.00000
     46     -13.6067      1.00000
     47     -13.3515      1.00000
     48     -13.2676      1.00000
     49     -13.2207      1.00000
     50     -12.8620      1.00000
     51     -12.7801      1.00000
     52     -12.6076      1.00000
     53     -12.5809      1.00000
     54     -12.4059      1.00000
     55     -12.3342      1.00000
     56     -11.9428      1.00000
     57     -11.8960      1.00000
     58     -11.7170      1.00000
     59     -11.2994      1.00000
     60     -11.2791      1.00000
     61     -11.1178      1.00000
     62     -11.0095      1.00000
     63     -10.9933      1.00000
     64     -10.9428      1.00000
     65     -10.8733      1.00000
     66     -10.8438      1.00000
     67     -10.7481      1.00000
     68     -10.7052      1.00000
     69     -10.6800      1.00000
     70     -10.6131      1.00000
     71     -10.3366      1.00000
     72     -10.3060      1.00000
     73     -10.2716      1.00000
     74     -10.2558      1.00000
     75     -10.2090      1.00000
     76     -10.1380      1.00000
     77      -9.9700      1.00000
     78      -9.9514      1.00000
     79      -9.9188      1.00000
     80      -9.8993      1.00000
     81      -9.8397      1.00000
     82      -9.6454      1.00000
     83      -9.6341      1.00000
     84      -9.6192      1.00000
     85      -9.5044      1.00000
     86      -9.5005      1.00000
     87      -9.4469      1.00000
     88      -9.3932      1.00000
     89      -8.8971      1.00000
     90      -8.7960      1.00000
     91      -8.7623      1.00000
     92      -8.7314      1.00000
     93      -8.7100      1.00000
     94      -8.6906      1.00000
     95      -8.6445      1.00000
     96      -8.5921      1.00000
     97      -8.5441      1.00000
     98      -8.5191      1.00000
     99      -8.4517      1.00000
    100      -8.4270      1.00000
    101      -8.3512      1.00000
    102      -8.2686      1.00000
    103      -8.2141      1.00000
    104      -7.8127      1.00000
    105      -7.7746      1.00000
    106      -7.6930      1.00000
    107      -7.6494      1.00000
    108      -7.6104      1.00000
    109      -7.5595      1.00000
    110      -7.5010      1.00000
    111      -7.4532      1.00000
    112      -7.4071      1.00000
    113      -7.3454      1.00000
    114      -7.2755      1.00000
    115      -7.2552      1.00000
    116      -7.1561      1.00000
    117      -7.1024      1.00000
    118      -7.0615      1.00000
    119      -6.9796      1.00000
    120      -6.8950      1.00000
    121      -6.8676      1.00000
    122      -6.8100      1.00000
    123      -6.7878      1.00000
    124      -6.6177      1.00000
    125      -6.5735      1.00000
    126      -6.4926      1.00000
    127      -6.4314      1.00000
    128      -6.3880      1.00000
    129      -6.3542      1.00000
    130      -6.3221      1.00000
    131      -6.2454      1.00000
    132      -6.1282      1.00000
    133      -6.0527      1.00000
    134      -5.9387      1.00000
    135      -5.9287      1.00000
    136      -5.8901      1.00000
    137      -5.7356      1.00000
    138      -5.6964      1.00000
    139      -5.5708      1.00000
    140      -5.5171      1.00000
    141      -5.4955      1.00000
    142      -5.2541      1.00000
    143      -5.1902      1.00000
    144      -5.1435      1.00000
    145      -5.1041      1.00000
    146      -5.0613      1.00000
    147      -5.0471      1.00000
    148      -5.0013      1.00000
    149      -4.9700      1.00000
    150      -4.9386      1.00000
    151      -4.8345      1.00000
    152      -4.7410      1.00000
    153      -4.6966      1.00000
    154      -4.5860      1.00000
    155      -3.7849      1.00000
    156      -3.7600      1.00000
    157      -3.6287      1.00000
    158      -3.0360      1.00000
    159      -2.9327      1.00000
    160      -2.9150      1.00000
    161      -2.8475      1.00000
    162      -2.5809      1.00000
    163      -2.4671      0.00000
    164      -2.2995      0.00000
    165      -2.2527      0.00000
    166      -2.0802      0.00000
    167      -2.0116      0.00000
    168      -1.9662      0.00000
    169      -1.9634      0.00000
    170      -1.9079      0.00000
    171      -1.8436      0.00000
    172      -1.7653      0.00000
    173      -1.7635      0.00000
    174      -1.5422      0.00000
    175      -1.5302      0.00000
    176      -1.4347      0.00000
    177      -1.3936      0.00000
    178      -1.3587      0.00000
    179      -1.3120      0.00000
    180      -1.3054      0.00000
    181      -1.1642      0.00000
    182      -0.9550      0.00000
    183      -0.8208      0.00000
    184      -0.7716      0.00000
    185      -0.7428      0.00000
    186      -0.7213      0.00000
    187      -0.6936      0.00000
    188      -0.5948      0.00000
    189      -0.5370      0.00000
    190      -0.4536      0.00000
    191      -0.3959      0.00000
    192      -0.3687      0.00000
    193      -0.3497      0.00000
    194      -0.0263      0.00000
    195       0.0464      0.00000
    196       0.1280      0.00000
    197       0.7392      0.00000
    198       0.8439      0.00000
    199       0.8791      0.00000
    200       0.9267      0.00000
    201       1.1075      0.00000
    202       1.3287      0.00000
    203       1.3595      0.00000
    204       1.3684      0.00000
    205       1.4740      0.00000
    206       1.5198      0.00000
    207       1.5497      0.00000
    208       1.7508      0.00000
    209       1.7778      0.00000
    210       1.9351      0.00000
    211       2.1570      0.00000
    212       2.2038      0.00000
    213       2.2317      0.00000
    214       2.2631      0.00000
    215       2.2905      0.00000
    216       2.3329      0.00000
    217       2.3740      0.00000
    218       2.4662      0.00000
    219       2.6722      0.00000
    220       2.7265      0.00000
    221       2.7727      0.00000
    222       2.8729      0.00000
    223       2.8822      0.00000
    224       3.0766      0.00000
    225       3.1273      0.00000
    226       3.1724      0.00000
    227       3.2680      0.00000
    228       3.3115      0.00000
    229       3.3569      0.00000
    230       3.5229      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9293      1.00000
      2     -25.9163      1.00000
      3     -25.8391      1.00000
      4     -25.8118      1.00000
      5     -25.8116      1.00000
      6     -25.7024      1.00000
      7     -24.1251      1.00000
      8     -23.9518      1.00000
      9     -23.8908      1.00000
     10     -23.8877      1.00000
     11     -23.8606      1.00000
     12     -23.7998      1.00000
     13     -23.4811      1.00000
     14     -23.4355      1.00000
     15     -23.3901      1.00000
     16     -23.3756      1.00000
     17     -23.3656      1.00000
     18     -23.3569      1.00000
     19     -20.1497      1.00000
     20     -20.0567      1.00000
     21     -20.0155      1.00000
     22     -19.6281      1.00000
     23     -19.5291      1.00000
     24     -19.4432      1.00000
     25     -19.3997      1.00000
     26     -17.7819      1.00000
     27     -17.6921      1.00000
     28     -17.6448      1.00000
     29     -17.5623      1.00000
     30     -17.4710      1.00000
     31     -17.4245      1.00000
     32     -17.2435      1.00000
     33     -17.1539      1.00000
     34     -17.1061      1.00000
     35     -16.0987      1.00000
     36     -16.0006      1.00000
     37     -15.9460      1.00000
     38     -14.7696      1.00000
     39     -14.6877      1.00000
     40     -14.6479      1.00000
     41     -14.3542      1.00000
     42     -14.2875      1.00000
     43     -14.2353      1.00000
     44     -13.7896      1.00000
     45     -13.6516      1.00000
     46     -13.5720      1.00000
     47     -13.3566      1.00000
     48     -13.2780      1.00000
     49     -13.2224      1.00000
     50     -12.8831      1.00000
     51     -12.7198      1.00000
     52     -12.6789      1.00000
     53     -12.6313      1.00000
     54     -12.4659      1.00000
     55     -12.3237      1.00000
     56     -11.9082      1.00000
     57     -11.8210      1.00000
     58     -11.6718      1.00000
     59     -11.2868      1.00000
     60     -11.2580      1.00000
     61     -11.1516      1.00000
     62     -11.0289      1.00000
     63     -10.9989      1.00000
     64     -10.9526      1.00000
     65     -10.8961      1.00000
     66     -10.8670      1.00000
     67     -10.7979      1.00000
     68     -10.6600      1.00000
     69     -10.5888      1.00000
     70     -10.5382      1.00000
     71     -10.3946      1.00000
     72     -10.3417      1.00000
     73     -10.2880      1.00000
     74     -10.2042      1.00000
     75     -10.1523      1.00000
     76     -10.0689      1.00000
     77      -9.9731      1.00000
     78      -9.9319      1.00000
     79      -9.8611      1.00000
     80      -9.8372      1.00000
     81      -9.7515      1.00000
     82      -9.6538      1.00000
     83      -9.6245      1.00000
     84      -9.5989      1.00000
     85      -9.5225      1.00000
     86      -9.4833      1.00000
     87      -9.4165      1.00000
     88      -9.3641      1.00000
     89      -9.0657      1.00000
     90      -8.9828      1.00000
     91      -8.9225      1.00000
     92      -8.9173      1.00000
     93      -8.8950      1.00000
     94      -8.8383      1.00000
     95      -8.6995      1.00000
     96      -8.6090      1.00000
     97      -8.5489      1.00000
     98      -8.4966      1.00000
     99      -8.4476      1.00000
    100      -8.4196      1.00000
    101      -8.3682      1.00000
    102      -8.2965      1.00000
    103      -8.2261      1.00000
    104      -7.7855      1.00000
    105      -7.7083      1.00000
    106      -7.6778      1.00000
    107      -7.6493      1.00000
    108      -7.5829      1.00000
    109      -7.5344      1.00000
    110      -7.4861      1.00000
    111      -7.4002      1.00000
    112      -7.3630      1.00000
    113      -7.3454      1.00000
    114      -7.2929      1.00000
    115      -7.2635      1.00000
    116      -7.1420      1.00000
    117      -7.0460      1.00000
    118      -6.9817      1.00000
    119      -6.9261      1.00000
    120      -6.8938      1.00000
    121      -6.8270      1.00000
    122      -6.7813      1.00000
    123      -6.6809      1.00000
    124      -6.6044      1.00000
    125      -6.5089      1.00000
    126      -6.4760      1.00000
    127      -6.4153      1.00000
    128      -6.3740      1.00000
    129      -6.3535      1.00000
    130      -6.2762      1.00000
    131      -6.2632      1.00000
    132      -6.1273      1.00000
    133      -6.0858      1.00000
    134      -6.0565      1.00000
    135      -5.9594      1.00000
    136      -5.8129      1.00000
    137      -5.7075      1.00000
    138      -5.6431      1.00000
    139      -5.5538      1.00000
    140      -5.5369      1.00000
    141      -5.4844      1.00000
    142      -5.2842      1.00000
    143      -5.2304      1.00000
    144      -5.1498      1.00000
    145      -5.1053      1.00000
    146      -5.0710      1.00000
    147      -5.0598      1.00000
    148      -5.0126      1.00000
    149      -4.9920      1.00000
    150      -4.9582      1.00000
    151      -4.8588      1.00000
    152      -4.7419      1.00000
    153      -4.6544      1.00000
    154      -4.5851      1.00000
    155      -3.7946      1.00000
    156      -3.7009      1.00000
    157      -3.6312      1.00000
    158      -3.1335      1.00000
    159      -3.0770      1.00000
    160      -2.8824      1.00000
    161      -2.7382      1.00000
    162      -2.7070      1.00000
    163      -2.4080      0.00000
    164      -2.3066      0.00000
    165      -2.2688      0.00000
    166      -2.1105      0.00000
    167      -2.0638      0.00000
    168      -1.9814      0.00000
    169      -1.9581      0.00000
    170      -1.9092      0.00000
    171      -1.7621      0.00000
    172      -1.7555      0.00000
    173      -1.6960      0.00000
    174      -1.5252      0.00000
    175      -1.4889      0.00000
    176      -1.4534      0.00000
    177      -1.4128      0.00000
    178      -1.3751      0.00000
    179      -1.3404      0.00000
    180      -1.3282      0.00000
    181      -1.1785      0.00000
    182      -1.0053      0.00000
    183      -0.9190      0.00000
    184      -0.7938      0.00000
    185      -0.7694      0.00000
    186      -0.6872      0.00000
    187      -0.6321      0.00000
    188      -0.5864      0.00000
    189      -0.5006      0.00000
    190      -0.4118      0.00000
    191      -0.3970      0.00000
    192      -0.3810      0.00000
    193      -0.3539      0.00000
    194       0.0035      0.00000
    195       0.0768      0.00000
    196       0.1662      0.00000
    197       0.8131      0.00000
    198       0.9044      0.00000
    199       0.9603      0.00000
    200       1.0997      0.00000
    201       1.2691      0.00000
    202       1.3906      0.00000
    203       1.4725      0.00000
    204       1.5037      0.00000
    205       1.5437      0.00000
    206       1.5829      0.00000
    207       1.6813      0.00000
    208       1.8680      0.00000
    209       1.8940      0.00000
    210       1.9913      0.00000
    211       2.1034      0.00000
    212       2.1724      0.00000
    213       2.2264      0.00000
    214       2.3629      0.00000
    215       2.3834      0.00000
    216       2.4489      0.00000
    217       2.4753      0.00000
    218       2.5180      0.00000
    219       2.6008      0.00000
    220       2.6764      0.00000
    221       2.7387      0.00000
    222       2.7947      0.00000
    223       2.9225      0.00000
    224       2.9818      0.00000
    225       3.0377      0.00000
    226       3.0975      0.00000
    227       3.1621      0.00000
    228       3.2182      0.00000
    229       3.2966      0.00000
    230       3.3796      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9061      1.00000
      2     -25.8812      1.00000
      3     -25.8696      1.00000
      4     -25.8285      1.00000
      5     -25.8112      1.00000
      6     -25.7035      1.00000
      7     -24.1391      1.00000
      8     -23.9715      1.00000
      9     -23.9076      1.00000
     10     -23.8996      1.00000
     11     -23.8824      1.00000
     12     -23.8027      1.00000
     13     -23.4740      1.00000
     14     -23.4194      1.00000
     15     -23.3794      1.00000
     16     -23.3662      1.00000
     17     -23.3470      1.00000
     18     -23.3432      1.00000
     19     -20.1436      1.00000
     20     -20.0504      1.00000
     21     -20.0091      1.00000
     22     -19.6277      1.00000
     23     -19.5274      1.00000
     24     -19.4419      1.00000
     25     -19.4000      1.00000
     26     -17.7687      1.00000
     27     -17.6865      1.00000
     28     -17.6425      1.00000
     29     -17.5785      1.00000
     30     -17.4884      1.00000
     31     -17.4437      1.00000
     32     -17.2455      1.00000
     33     -17.1562      1.00000
     34     -17.1084      1.00000
     35     -16.0926      1.00000
     36     -16.0123      1.00000
     37     -15.9543      1.00000
     38     -14.7805      1.00000
     39     -14.6999      1.00000
     40     -14.6567      1.00000
     41     -14.3335      1.00000
     42     -14.2668      1.00000
     43     -14.2078      1.00000
     44     -13.7491      1.00000
     45     -13.6647      1.00000
     46     -13.5411      1.00000
     47     -13.3607      1.00000
     48     -13.2924      1.00000
     49     -13.2307      1.00000
     50     -12.8458      1.00000
     51     -12.7792      1.00000
     52     -12.6847      1.00000
     53     -12.6134      1.00000
     54     -12.5912      1.00000
     55     -12.3037      1.00000
     56     -11.8613      1.00000
     57     -11.7060      1.00000
     58     -11.6792      1.00000
     59     -11.2904      1.00000
     60     -11.1881      1.00000
     61     -11.1498      1.00000
     62     -11.0599      1.00000
     63     -11.0148      1.00000
     64     -10.9450      1.00000
     65     -10.9075      1.00000
     66     -10.8853      1.00000
     67     -10.7893      1.00000
     68     -10.6183      1.00000
     69     -10.5373      1.00000
     70     -10.5035      1.00000
     71     -10.4493      1.00000
     72     -10.4153      1.00000
     73     -10.3419      1.00000
     74     -10.0879      1.00000
     75     -10.0499      1.00000
     76     -10.0095      1.00000
     77      -9.9819      1.00000
     78      -9.8958      1.00000
     79      -9.8088      1.00000
     80      -9.7631      1.00000
     81      -9.6954      1.00000
     82      -9.6518      1.00000
     83      -9.6477      1.00000
     84      -9.6117      1.00000
     85      -9.5737      1.00000
     86      -9.4611      1.00000
     87      -9.3934      1.00000
     88      -9.3257      1.00000
     89      -9.2316      1.00000
     90      -9.1433      1.00000
     91      -9.1180      1.00000
     92      -9.0889      1.00000
     93      -9.0430      1.00000
     94      -8.9680      1.00000
     95      -8.6938      1.00000
     96      -8.6320      1.00000
     97      -8.5764      1.00000
     98      -8.4930      1.00000
     99      -8.4391      1.00000
    100      -8.4021      1.00000
    101      -8.3516      1.00000
    102      -8.3074      1.00000
    103      -8.2409      1.00000
    104      -7.7294      1.00000
    105      -7.6987      1.00000
    106      -7.6485      1.00000
    107      -7.6227      1.00000
    108      -7.5550      1.00000
    109      -7.5375      1.00000
    110      -7.4428      1.00000
    111      -7.4126      1.00000
    112      -7.3723      1.00000
    113      -7.3431      1.00000
    114      -7.3057      1.00000
    115      -7.2518      1.00000
    116      -7.1512      1.00000
    117      -6.9973      1.00000
    118      -6.9128      1.00000
    119      -6.8745      1.00000
    120      -6.8316      1.00000
    121      -6.7625      1.00000
    122      -6.7212      1.00000
    123      -6.6456      1.00000
    124      -6.5945      1.00000
    125      -6.5222      1.00000
    126      -6.5097      1.00000
    127      -6.4185      1.00000
    128      -6.3588      1.00000
    129      -6.3178      1.00000
    130      -6.3040      1.00000
    131      -6.2338      1.00000
    132      -6.2087      1.00000
    133      -6.1442      1.00000
    134      -5.9213      1.00000
    135      -5.8807      1.00000
    136      -5.8720      1.00000
    137      -5.6646      1.00000
    138      -5.6131      1.00000
    139      -5.5498      1.00000
    140      -5.5260      1.00000
    141      -5.3990      1.00000
    142      -5.3590      1.00000
    143      -5.3433      1.00000
    144      -5.1710      1.00000
    145      -5.1130      1.00000
    146      -5.0934      1.00000
    147      -5.0499      1.00000
    148      -5.0268      1.00000
    149      -5.0132      1.00000
    150      -4.9605      1.00000
    151      -4.8785      1.00000
    152      -4.7417      1.00000
    153      -4.6086      1.00000
    154      -4.5970      1.00000
    155      -3.7822      1.00000
    156      -3.6684      1.00000
    157      -3.6316      1.00000
    158      -3.1997      1.00000
    159      -3.1170      1.00000
    160      -2.8954      1.00000
    161      -2.7704      1.00000
    162      -2.7629      1.00000
    163      -2.3984      0.00000
    164      -2.3420      0.00000
    165      -2.2487      0.00000
    166      -2.1016      0.00000
    167      -2.0053      0.00000
    168      -2.0041      0.00000
    169      -1.9980      0.00000
    170      -1.9253      0.00000
    171      -1.7308      0.00000
    172      -1.7229      0.00000
    173      -1.6640      0.00000
    174      -1.5105      0.00000
    175      -1.4665      0.00000
    176      -1.4420      0.00000
    177      -1.3991      0.00000
    178      -1.3884      0.00000
    179      -1.3789      0.00000
    180      -1.3570      0.00000
    181      -1.1877      0.00000
    182      -1.0580      0.00000
    183      -0.9808      0.00000
    184      -0.8138      0.00000
    185      -0.7861      0.00000
    186      -0.6847      0.00000
    187      -0.5920      0.00000
    188      -0.5771      0.00000
    189      -0.4724      0.00000
    190      -0.4286      0.00000
    191      -0.4049      0.00000
    192      -0.3973      0.00000
    193      -0.3328      0.00000
    194       0.0573      0.00000
    195       0.1236      0.00000
    196       0.2274      0.00000
    197       0.9023      0.00000
    198       0.9844      0.00000
    199       1.0540      0.00000
    200       1.3533      0.00000
    201       1.4691      0.00000
    202       1.5150      0.00000
    203       1.5892      0.00000
    204       1.6456      0.00000
    205       1.6647      0.00000
    206       1.7711      0.00000
    207       1.8965      0.00000
    208       1.9591      0.00000
    209       1.9839      0.00000
    210       2.0411      0.00000
    211       2.0491      0.00000
    212       2.1075      0.00000
    213       2.1157      0.00000
    214       2.1857      0.00000
    215       2.2426      0.00000
    216       2.3763      0.00000
    217       2.5170      0.00000
    218       2.5457      0.00000
    219       2.6171      0.00000
    220       2.7045      0.00000
    221       2.7528      0.00000
    222       2.8092      0.00000
    223       2.9476      0.00000
    224       2.9621      0.00000
    225       2.9805      0.00000
    226       3.0280      0.00000
    227       3.0908      0.00000
    228       3.1238      0.00000
    229       3.1641      0.00000
    230       3.2071      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
-11.928  -0.203   0.028   0.018   0.097 -12.286  -0.197   0.027
 -0.203 -12.130  -0.066  -0.116  -0.015  -0.197 -12.482  -0.065
  0.028  -0.066 -12.044  -0.008  -0.175   0.027  -0.065 -12.398
  0.018  -0.116  -0.008 -12.023  -0.099   0.017  -0.113  -0.007
  0.097  -0.015  -0.175  -0.099 -12.039   0.094  -0.014  -0.171
-12.286  -0.197   0.027   0.017   0.094 -12.606  -0.192   0.027
 -0.197 -12.482  -0.065  -0.113  -0.014  -0.192 -12.797  -0.063
  0.027  -0.065 -12.398  -0.007  -0.171   0.027  -0.063 -12.714
  0.017  -0.113  -0.007 -12.378  -0.096   0.016  -0.111  -0.007
  0.094  -0.014  -0.171  -0.096 -12.393   0.092  -0.013  -0.166
  0.016  -0.005   0.015   0.043  -0.033   0.016  -0.005   0.015
  0.029  -0.011   0.029   0.081  -0.061   0.029  -0.011   0.029
  0.001  -0.016   0.002   0.002  -0.001   0.001  -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   0.004   0.002   0.003  -0.001  -0.017   0.004
  0.002   0.002  -0.011   0.001   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
 -9.596   0.044   0.096  -0.050  -0.106 -10.029   0.044   0.094
  0.044  -9.610   0.062   0.020   0.040   0.044 -10.042   0.061
  0.096   0.062  -9.556  -0.112   0.014   0.094   0.061  -9.990
 -0.050   0.020  -0.112  -9.376  -0.071  -0.048   0.020  -0.109
 -0.106   0.040   0.014  -0.071  -9.468  -0.104   0.039   0.014
-10.029   0.044   0.094  -0.048  -0.104 -10.423   0.043   0.092
  0.044 -10.042   0.061   0.020   0.039   0.043 -10.435   0.060
  0.094   0.061  -9.990  -0.109   0.014   0.092   0.060 -10.385
 -0.048   0.020  -0.109  -9.814  -0.069  -0.047   0.020  -0.107
 -0.104   0.039   0.014  -0.069  -9.904  -0.102   0.038   0.014
  0.009   0.008  -0.005   0.004  -0.008   0.009   0.008  -0.005
  0.017   0.016  -0.009   0.007  -0.014   0.016   0.015  -0.010
  0.012  -0.011  -0.011  -0.001  -0.019   0.011  -0.011  -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   0.006  -0.001  -0.003
  0.013  -0.012  -0.013  -0.002  -0.022   0.013  -0.012  -0.013
 -0.002   0.006  -0.031   0.003  -0.004  -0.001   0.006  -0.030
  0.008  -0.002  -0.004  -0.019  -0.004   0.007  -0.001  -0.004
 total augmentation occupancy for first ion, spin component:           1
  5.617   0.719   0.401  -1.797  -0.842  -3.725  -0.823  -0.418   1.795   0.968   0.311   0.005   0.371  -0.043  -0.037  -0.030
  0.719   4.459  -0.029  -0.653  -0.188  -0.836  -2.574  -0.015   0.583   0.218   0.596  -0.049   0.124  -0.055  -0.040  -0.017
  0.401  -0.029   6.433  -2.198   0.789  -0.405  -0.008  -4.510   2.197  -0.878  -0.062  -0.026  -0.217  -0.309   0.021   0.013
 -1.797  -0.653  -2.198   8.308   0.515   1.808   0.588   2.184  -6.419  -0.508  -0.175   0.029  -0.053   0.012  -0.106   0.005
 -0.842  -0.188   0.789   0.515   5.930   0.965   0.194  -0.851  -0.498  -4.120  -0.189  -0.008  -0.357  -0.128  -0.375   0.011
 -3.725  -0.836  -0.405   1.808   0.965   3.262   0.774   0.391  -1.774  -0.959  -0.358   0.030  -0.366   0.049   0.006   0.045
 -0.823  -2.574  -0.008   0.588   0.194   0.774   1.980  -0.025  -0.614  -0.259  -0.592   0.080  -0.132   0.052   0.053   0.015
 -0.418  -0.015  -4.510   2.184  -0.851   0.391  -0.025   3.923  -2.144   0.818   0.036   0.022   0.234   0.338  -0.002  -0.023
  1.795   0.583   2.197  -6.419  -0.498  -1.774  -0.614  -2.144   5.791   0.475   0.116  -0.010   0.061  -0.011   0.113  -0.006
  0.968   0.218  -0.878  -0.508  -4.120  -0.959  -0.259   0.818   0.475   3.596   0.251  -0.024   0.375   0.131   0.348  -0.030
  0.311   0.596  -0.062  -0.175  -0.189  -0.358  -0.592   0.036   0.116   0.251   1.799  -0.310  -0.101   0.078  -0.021   0.021
  0.005  -0.049  -0.026   0.029  -0.008   0.030   0.080   0.022  -0.010  -0.024  -0.310   0.068   0.025  -0.016  -0.000  -0.004
  0.371   0.124  -0.217  -0.053  -0.357  -0.366  -0.132   0.234   0.061   0.375  -0.101   0.025   0.202  -0.043  -0.032  -0.028
 -0.043  -0.055  -0.309   0.012  -0.128   0.049   0.052   0.338  -0.011   0.131   0.078  -0.016  -0.043   0.237   0.005   0.008
 -0.037  -0.040   0.021  -0.106  -0.375   0.006   0.053  -0.002   0.113   0.348  -0.021  -0.000  -0.032   0.005   0.255   0.005
 -0.030  -0.017   0.013   0.005   0.011   0.045   0.015  -0.023  -0.006  -0.030   0.021  -0.004  -0.028   0.008   0.005   0.005
  0.006   0.005   0.004   0.004   0.014  -0.006  -0.004  -0.026  -0.003  -0.017  -0.017   0.004   0.008  -0.033   0.000  -0.001
 -0.003   0.009  -0.011   0.007   0.045   0.005  -0.009   0.006  -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
  3.867   0.577   0.420  -1.128  -0.561  -2.118  -0.319  -0.293   0.855   0.316   0.045   0.061   0.091  -0.012   0.001   0.018
  0.577   3.553   0.081  -0.238  -0.072  -0.305  -1.775  -0.003   0.264   0.073   0.095   0.050   0.068  -0.031  -0.015  -0.003
  0.420   0.081   4.765  -1.417   0.564  -0.307  -0.011  -2.722   1.059  -0.310  -0.042  -0.009  -0.075  -0.097  -0.022  -0.017
 -1.128  -0.238  -1.417   5.978   0.397   0.839   0.257   1.072  -3.614  -0.287  -0.131   0.032  -0.034   0.006  -0.010  -0.003
 -0.561  -0.072   0.564   0.397   4.253   0.321   0.098  -0.343  -0.298  -2.275   0.018  -0.064  -0.126  -0.038  -0.077  -0.029
 -2.118  -0.305  -0.307   0.839   0.321   1.039   0.218   0.223  -0.613  -0.211  -0.005  -0.040  -0.052   0.003   0.012  -0.014
 -0.319  -1.775  -0.011   0.257   0.098   0.218   0.816   0.018  -0.187  -0.057  -0.035  -0.040  -0.032   0.015  -0.000  -0.000
 -0.293  -0.003  -2.722   1.072  -0.343   0.223   0.018   1.475  -0.780   0.217   0.029   0.012   0.036   0.048   0.007   0.012
  0.855   0.264   1.059  -3.614  -0.298  -0.613  -0.187  -0.780   2.143   0.213   0.094  -0.010   0.020  -0.011   0.004   0.002
  0.316   0.073  -0.310  -0.287  -2.275  -0.211  -0.057   0.217   0.213   1.131  -0.028   0.037   0.068   0.020   0.049   0.021
  0.045   0.095  -0.042  -0.131   0.018  -0.005  -0.035   0.029   0.094  -0.028  -0.170   0.083   0.021  -0.007   0.004  -0.003
  0.061   0.050  -0.009   0.032  -0.064  -0.040  -0.040   0.012  -0.010   0.037   0.083  -0.018  -0.002   0.003  -0.001   0.001
  0.091   0.068  -0.075  -0.034  -0.126  -0.052  -0.032   0.036   0.020   0.068   0.021  -0.002   0.006   0.003   0.004   0.005
 -0.012  -0.031  -0.097   0.006  -0.038   0.003   0.015   0.048  -0.011   0.020  -0.007   0.003   0.003   0.001   0.003  -0.001
  0.001  -0.015  -0.022  -0.010  -0.077   0.012  -0.000   0.007   0.004   0.049   0.004  -0.001   0.004   0.003  -0.006  -0.000
  0.018  -0.003  -0.017  -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   0.002  -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   0.378   6.083   6.753
  2        0.292   0.376   6.083   6.752
  3        0.293   0.378   6.083   6.754
  4        0.312   0.416   6.056   6.784
  5        0.309   0.407   6.032   6.749
  6        0.370   0.540   6.211   7.121
  7        0.643   0.048   0.000   0.691
  8        0.643   0.048   0.000   0.690
  9        0.643   0.048   0.000   0.690
 10        0.642   0.048   0.000   0.690
 11        0.642   0.048   0.000   0.690
 12        0.643   0.048   0.000   0.691
 13        0.647   0.046   0.000   0.693
 14        0.648   0.046   0.000   0.693
 15        0.648   0.046   0.000   0.694
 16        0.647   0.046   0.000   0.693
 17        0.647   0.046   0.000   0.693
 18        0.648   0.046   0.000   0.694
 19        0.641   0.047   0.000   0.688
 20        0.642   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        0.640   0.047   0.000   0.687
 24        0.641   0.047   0.000   0.688
 25        0.852   1.705   0.000   2.557
 26        0.853   1.705   0.000   2.557
 27        0.852   1.705   0.000   2.557
 28        0.854   1.713   0.000   2.567
 29        0.852   1.706   0.000   2.558
 30        0.853   1.707   0.000   2.560
 31        0.856   1.787   0.000   2.643
 32        0.856   1.786   0.000   2.642
 33        0.856   1.785   0.000   2.640
 34        0.858   1.783   0.000   2.641
 35        0.857   1.785   0.000   2.642
 36        0.858   1.788   0.000   2.647
 37        0.870   1.765   0.000   2.636
 38        0.871   1.765   0.000   2.636
 39        0.870   1.765   0.000   2.635
 40        0.871   1.766   0.000   2.637
 41        0.869   1.763   0.000   2.632
 42        0.871   1.767   0.000   2.638
 43        0.859   1.776   0.000   2.635
 44        0.859   1.777   0.000   2.635
 45        0.858   1.777   0.000   2.635
 46        0.859   1.774   0.000   2.633
 47        0.859   1.773   0.000   2.632
 48        0.859   1.775   0.000   2.634
 49        0.871   1.762   0.000   2.633
 50        0.871   1.762   0.000   2.633
 51        0.871   1.762   0.000   2.633
 52        0.872   1.763   0.000   2.635
 53        0.871   1.761   0.000   2.631
 54        0.871   1.763   0.000   2.634
 55        0.871   1.784   0.000   2.655
 56        0.871   1.784   0.000   2.655
 57        0.871   1.784   0.000   2.655
 58        0.871   1.787   0.000   2.658
 59        0.871   1.783   0.000   2.653
 60        0.872   1.784   0.000   2.656
 61        0.862   1.692   0.000   2.553
 62        0.861   1.692   0.000   2.553
 63        0.861   1.691   0.000   2.552
 64        0.863   1.692   0.000   2.555
 65        0.859   1.687   0.000   2.546
 66        0.863   1.691   0.000   2.555
 67        1.552   3.554   0.000   5.105
 68        1.552   3.554   0.000   5.106
 69        1.551   3.554   0.000   5.105
 70        1.552   3.563   0.000   5.115
 71        1.551   3.556   0.000   5.107
 72        1.555   3.541   0.000   5.096
 73        1.563   3.593   0.000   5.156
 74        1.563   3.593   0.000   5.156
 75        1.563   3.592   0.000   5.156
 76        1.560   3.602   0.000   5.162
 77        1.565   3.586   0.000   5.151
 78        1.567   3.589   0.000   5.156
 79        1.571   3.561   0.000   5.132
 80        1.571   3.560   0.000   5.132
 81        1.571   3.562   0.000   5.133
 82        1.570   3.570   0.000   5.140
 83        1.570   3.567   0.000   5.137
 84        1.576   3.557   0.000   5.133
 85        1.600   3.280   0.000   4.880
------------------------------------------------
tot       79.437 144.489  36.549 260.476
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.018   0.023   3.504   3.545
  2        0.018   0.023   3.503   3.545
  3        0.018   0.023   3.504   3.546
  4        0.021   0.030   3.574   3.625
  5        0.023   0.030   3.592   3.644
  6        0.010   0.006   2.746   2.761
  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  -0.002   0.000  -0.001
 26        0.000  -0.001   0.000  -0.001
 27        0.000  -0.002   0.000  -0.001
 28        0.001   0.002   0.000   0.003
 29        0.001   0.005   0.000   0.006
 30        0.001   0.006   0.000   0.007
 31        0.002   0.013   0.000   0.015
 32        0.002   0.013   0.000   0.015
 33        0.002   0.013   0.000   0.015
 34        0.003   0.009   0.000   0.012
 35        0.002   0.010   0.000   0.012
 36        0.002   0.010   0.000   0.012
 37       -0.000  -0.003   0.000  -0.003
 38       -0.000  -0.003   0.000  -0.003
 39        0.000  -0.002   0.000  -0.002
 40        0.000   0.002   0.000   0.002
 41        0.000   0.001   0.000   0.001
 42        0.001   0.003   0.000   0.003
 43        0.001   0.009   0.000   0.009
 44        0.001   0.009   0.000   0.009
 45        0.000   0.008   0.000   0.008
 46        0.000   0.001   0.000   0.001
 47        0.000   0.007   0.000   0.007
 48        0.000   0.003   0.000   0.003
 49       -0.000  -0.004   0.000  -0.004
 50        0.000  -0.003   0.000  -0.003
 51       -0.000  -0.004   0.000  -0.004
 52        0.000  -0.001   0.000  -0.001
 53        0.000   0.001   0.000   0.001
 54        0.000   0.002   0.000   0.002
 55        0.002   0.010   0.000   0.012
 56        0.002   0.010   0.000   0.011
 57        0.002   0.010   0.000   0.012
 58        0.001   0.009   0.000   0.011
 59        0.001   0.005   0.000   0.006
 60        0.001   0.004   0.000   0.005
 61        0.001  -0.005   0.000  -0.004
 62        0.001  -0.005   0.000  -0.004
 63        0.001  -0.005   0.000  -0.004
 64        0.001   0.003   0.000   0.004
 65        0.002   0.004   0.000   0.006
 66        0.001   0.007   0.000   0.008
 67        0.013   0.109   0.000   0.122
 68        0.013   0.108   0.000   0.121
 69        0.013   0.111   0.000   0.124
 70        0.013   0.110   0.000   0.123
 71        0.012   0.070   0.000   0.081
 72        0.012   0.095   0.000   0.108
 73        0.012   0.091   0.000   0.104
 74        0.012   0.091   0.000   0.104
 75        0.012   0.090   0.000   0.103
 76        0.014   0.113   0.000   0.128
 77        0.008   0.040   0.000   0.048
 78        0.014   0.101   0.000   0.114
 79        0.004   0.046   0.000   0.050
 80        0.004   0.045   0.000   0.049
 81        0.004   0.046   0.000   0.050
 82        0.004   0.058   0.000   0.062
 83        0.005   0.070   0.000   0.075
 84        0.006   0.051   0.000   0.057
 85        0.006   0.442   0.000   0.448
------------------------------------------------
tot        0.328   2.172  20.423  22.923
 
    FORLOC:  cpu time    0.0541: real time    0.0541
    FORNL :  cpu time    6.7030: real time    6.7051
    STRESS:  cpu time    8.7531: real time    8.7573
    FORCOR:  cpu time    0.5093: real time    0.5097
    OFIELD:  cpu time    0.0020: real time    0.0040

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

         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)   -6.02075

 E6    (eV) :    -4.0984
 E8    (eV) :    -1.9224
 % E8        : 31.93
    FORVDW:  cpu time    0.4043: real time    0.6183

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   225.63081   225.63081   225.63081
  Ewald   50812.02019 -5029.57652 -4183.67147    85.95520  -248.97742   222.04499
  Hartree 53537.13012  1670.07601  2656.07956    16.22496  -330.65022   129.04601
  E(xc)   -1488.58771 -1498.11724 -1499.15774     0.10861     0.31701     0.31084
  Local  ************  -681.80733 -2535.66488   -94.01537   590.78664  -340.27657
  n-local  -822.19003  -790.62181  -794.77721     2.07167     2.27495     2.58501
  augment   357.75999   345.36099   351.49984    -1.44877    -2.41403    -2.31433
  Kinetic  5596.23923  5759.51237  5780.29497    -9.56862   -11.51953   -11.61149
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -4.95313    -3.16525    -3.08005    -0.04513    -0.01326    -0.05296
  -------------------------------------------------------------------------------------
  Total      -5.65161    -2.70796    -2.84616    -0.71745    -0.19587    -0.26849
  in kB      -3.14831    -1.50851    -1.58549    -0.39966    -0.10911    -0.14956
  external pressure =       -2.08 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
 -----------------------------------------------------------------------------------------------
   -.214E+01 -.385E+03 0.340E+02   0.136E+01 0.384E+03 -.324E+02   0.830E+00 0.110E+01 -.166E+01
   -.145E+01 0.226E+03 0.321E+03   0.709E+00 -.224E+03 -.321E+03   0.788E+00 -.204E+01 -.228E+00
   -.312E+01 0.170E+03 -.351E+03   0.227E+01 -.171E+03 0.350E+03   0.899E+00 0.765E+00 0.176E+01
   0.563E+02 -.468E+03 -.144E+02   -.546E+02 0.467E+03 0.141E+02   -.176E+01 0.209E+01 0.329E+00
   0.304E+02 0.189E+03 -.410E+03   -.295E+02 -.189E+03 0.408E+03   -.107E+01 -.577E+00 0.199E+01
   -.829E+02 0.151E+03 0.281E+03   0.832E+02 -.152E+03 -.283E+03   0.392E+00 0.221E+01 0.169E+01
   -.566E+02 0.261E+02 -.376E+02   0.622E+02 -.277E+02 0.381E+02   -.563E+01 0.155E+01 -.549E+00
   -.567E+02 -.471E+02 -.433E+01   0.623E+02 0.483E+02 0.540E+01   -.562E+01 -.127E+01 -.108E+01
   -.566E+02 0.199E+02 0.440E+02   0.622E+02 -.196E+02 -.456E+02   -.561E+01 -.286E+00 0.165E+01
   0.559E+02 0.250E+02 0.453E+02   -.615E+02 -.266E+02 -.459E+02   0.562E+01 0.164E+01 0.510E+00
   0.565E+02 -.543E+02 0.467E+01   -.621E+02 0.556E+02 -.586E+01   0.559E+01 -.134E+01 0.119E+01
   0.573E+02 0.242E+02 -.485E+02   -.629E+02 -.239E+02 0.501E+02   0.562E+01 -.263E+00 -.164E+01
   0.401E+02 -.109E+02 0.555E+02   -.436E+02 0.142E+02 -.588E+02   0.343E+01 -.326E+01 0.330E+01
   0.403E+02 0.542E+02 -.171E+02   -.437E+02 -.586E+02 0.159E+02   0.345E+01 0.446E+01 0.119E+01
   0.397E+02 -.444E+02 -.364E+02   -.431E+02 0.456E+02 0.409E+02   0.342E+01 -.125E+01 -.448E+01
   -.399E+02 -.127E+02 -.613E+02   0.433E+02 0.158E+02 0.648E+02   -.336E+01 -.317E+01 -.348E+01
   -.398E+02 0.611E+02 0.202E+02   0.432E+02 -.657E+02 -.194E+02   -.337E+01 0.459E+01 -.893E+00
   -.399E+02 -.450E+02 0.434E+02   0.433E+02 0.463E+02 -.479E+02   -.342E+01 -.121E+01 0.448E+01
   0.536E+02 -.421E+01 0.641E+02   -.592E+02 0.278E+01 -.647E+02   0.561E+01 0.143E+01 0.593E+00
   0.535E+02 0.589E+02 -.289E+02   -.591E+02 -.587E+02 0.305E+02   0.560E+01 -.214E+00 -.160E+01
   0.536E+02 -.537E+02 -.349E+02   -.592E+02 0.549E+02 0.340E+02   0.562E+01 -.121E+01 0.933E+00
   -.544E+02 -.503E+01 -.711E+02   0.599E+02 0.347E+01 0.719E+02   -.555E+01 0.156E+01 -.795E+00
   -.542E+02 0.639E+02 0.287E+02   0.598E+02 -.638E+02 -.305E+02   -.558E+01 -.133E+00 0.174E+01
   -.550E+02 -.596E+02 0.418E+02   0.606E+02 0.609E+02 -.408E+02   -.564E+01 -.121E+01 -.966E+00
   0.551E+01 -.147E+03 0.190E+03   -.367E+01 0.152E+03 -.192E+03   -.184E+01 -.476E+01 0.247E+01
   0.493E+01 0.241E+03 0.336E+02   -.312E+01 -.245E+03 -.365E+02   -.181E+01 0.446E+01 0.292E+01
   0.579E+01 -.914E+02 -.220E+03   -.394E+01 0.912E+02 0.225E+03   -.185E+01 0.200E+00 -.538E+01
   -.516E+01 -.166E+03 -.197E+03   0.314E+01 0.172E+03 0.199E+03   0.200E+01 -.515E+01 -.247E+01
   -.173E+02 0.251E+03 -.766E+02   0.153E+02 -.256E+03 0.794E+02   0.196E+01 0.491E+01 -.288E+01
   0.616E+01 -.126E+03 0.244E+03   -.803E+01 0.125E+03 -.250E+03   0.187E+01 0.807E+00 0.563E+01
   -.197E+02 -.273E+02 -.180E+03   0.189E+02 0.273E+02 0.181E+03   0.828E+00 -.925E-02 -.126E+01
   -.199E+02 -.144E+03 0.114E+03   0.191E+02 0.145E+03 -.114E+03   0.833E+00 -.105E+01 0.618E+00
   -.205E+02 0.172E+03 0.701E+02   0.197E+02 -.173E+03 -.706E+02   0.822E+00 0.100E+01 0.581E+00
   0.343E+02 -.504E+02 0.200E+03   -.337E+02 0.505E+02 -.201E+03   -.574E+00 -.872E-01 0.111E+01
   0.224E+02 -.168E+03 -.115E+03   -.221E+02 0.169E+03 0.116E+03   -.362E+00 -.873E+00 -.715E+00
   0.231E+02 0.185E+03 -.113E+03   -.225E+02 -.186E+03 0.114E+03   -.595E+00 0.117E+01 -.142E+00
   -.999E+02 0.184E+02 -.127E+03   0.101E+03 -.189E+02 0.128E+03   -.136E+01 0.517E+00 -.901E+00
   -.100E+03 -.123E+03 0.460E+02   0.102E+03 0.124E+03 -.460E+02   -.133E+01 -.102E+01 -.184E-01
   -.997E+02 0.102E+03 0.881E+02   0.101E+03 -.103E+03 -.889E+02   -.132E+01 0.468E+00 0.856E+00
   0.104E+03 0.460E+01 0.156E+03   -.105E+03 -.506E+01 -.156E+03   0.151E+01 0.456E+00 0.816E+00
   0.100E+03 -.146E+03 -.510E+02   -.102E+03 0.147E+03 0.511E+02   0.148E+01 -.945E+00 -.914E-01
   0.103E+03 0.123E+03 -.105E+03   -.105E+03 -.123E+03 0.105E+03   0.144E+01 0.642E+00 -.572E+00
   -.200E+01 -.371E+02 -.621E+02   0.213E+01 0.370E+02 0.625E+02   -.131E+00 0.899E-01 -.400E+00
   -.223E+01 -.394E+02 0.611E+02   0.234E+01 0.397E+02 -.613E+02   -.116E+00 -.315E+00 0.154E+00
   -.928E+00 0.732E+02 0.112E+02   0.991E+00 -.734E+02 -.114E+02   -.675E-01 0.182E+00 0.216E+00
   0.534E+01 -.442E+02 0.913E+02   -.543E+01 0.441E+02 -.916E+02   0.862E-01 0.969E-01 0.277E+00
   0.493E+01 -.575E+02 -.677E+02   -.513E+01 0.579E+02 0.678E+02   0.200E+00 -.389E+00 -.142E+00
   0.310E+01 0.950E+02 -.157E+02   -.319E+01 -.953E+02 0.159E+02   0.887E-01 0.311E+00 -.168E+00
   0.977E+02 -.594E+02 0.153E+03   -.981E+02 0.599E+02 -.153E+03   0.377E+00 -.537E+00 0.546E+00
   0.986E+02 0.165E+03 -.207E+02   -.989E+02 -.165E+03 0.206E+02   0.366E+00 0.678E+00 0.160E+00
   0.969E+02 -.107E+03 -.125E+03   -.973E+02 0.108E+03 0.126E+03   0.362E+00 -.187E+00 -.755E+00
   -.968E+02 -.709E+02 -.169E+03   0.971E+02 0.716E+02 0.170E+03   -.314E+00 -.618E+00 -.621E+00
   -.982E+02 0.187E+03 0.208E+02   0.985E+02 -.188E+03 -.207E+02   -.348E+00 0.779E+00 -.101E+00
   -.958E+02 -.118E+03 0.155E+03   0.961E+02 0.118E+03 -.155E+03   -.383E+00 -.127E+00 0.723E+00
   0.122E+03 -.675E+02 0.185E+03   -.124E+03 0.673E+02 -.185E+03   0.166E+01 0.181E+00 0.249E+00
   0.122E+03 0.198E+03 -.333E+02   -.123E+03 -.198E+03 0.336E+02   0.166E+01 0.799E-01 -.323E+00
   0.122E+03 -.129E+03 -.148E+03   -.124E+03 0.129E+03 0.148E+03   0.165E+01 -.295E+00 0.184E-01
   -.123E+03 -.785E+02 -.206E+03   0.124E+03 0.783E+02 0.206E+03   -.166E+01 0.162E+00 -.426E+00
   -.125E+03 0.219E+03 0.241E+02   0.127E+03 -.220E+03 -.248E+02   -.169E+01 0.350E+00 0.666E+00
   -.121E+03 -.155E+03 0.180E+03   0.123E+03 0.155E+03 -.180E+03   -.180E+01 -.243E+00 -.155E-01
   0.306E+02 -.223E+02 -.258E+03   -.344E+02 0.228E+02 0.263E+03   0.385E+01 -.503E+00 -.560E+01
   0.306E+02 -.214E+03 0.149E+03   -.344E+02 0.218E+03 -.152E+03   0.385E+01 -.458E+01 0.319E+01
   0.310E+02 0.238E+03 0.112E+03   -.349E+02 -.243E+03 -.114E+03   0.385E+01 0.498E+01 0.240E+01
   -.298E+02 -.194E+02 0.263E+03   0.329E+02 0.210E+02 -.269E+03   -.310E+01 -.158E+01 0.554E+01
   -.393E+02 -.258E+03 -.127E+03   0.428E+02 0.261E+03 0.131E+03   -.349E+01 -.366E+01 -.394E+01
   -.173E+02 0.223E+03 -.191E+03   0.208E+02 -.228E+03 0.192E+03   -.348E+01 0.564E+01 -.863E+00
   0.914E+02 -.810E+02 0.374E+03   -.110E+03 0.551E+02 -.369E+03   0.185E+02 0.259E+02 -.470E+01
   0.902E+02 0.367E+03 -.118E+03   -.108E+03 -.350E+03 0.139E+03   0.182E+02 -.171E+02 -.205E+02
   0.912E+02 -.277E+03 -.256E+03   -.110E+03 0.286E+03 0.231E+03   0.185E+02 -.844E+01 0.247E+02
   -.748E+02 -.124E+03 -.382E+03   0.933E+02 0.999E+02 0.378E+03   -.186E+02 0.245E+02 0.429E+01
   -.105E+03 0.340E+03 0.298E+01   0.120E+03 -.322E+03 -.214E+02   -.150E+02 -.184E+02 0.184E+02
   -.732E+02 -.366E+03 0.271E+03   0.922E+02 0.378E+03 -.248E+03   -.190E+02 -.121E+02 -.228E+02
   -.121E+02 -.207E+03 -.148E+03   0.607E+01 0.220E+03 0.119E+03   0.607E+01 -.130E+02 0.291E+02
   -.129E+02 -.227E+02 0.258E+03   0.689E+01 -.919E+01 -.255E+03   0.599E+01 0.319E+02 -.303E+01
   -.144E+02 0.240E+03 -.109E+03   0.871E+01 -.222E+03 0.135E+03   0.566E+01 -.184E+02 -.262E+02
   -.747E+01 0.852E+01 0.154E+03   0.199E+02 -.117E+02 -.128E+03   -.125E+02 0.313E+01 -.263E+02
   -.547E+02 -.176E+03 -.383E+02   0.686E+02 0.149E+03 0.205E+02   -.140E+02 0.266E+02 0.178E+02
   -.425E+02 0.454E+02 -.291E+03   0.620E+02 -.168E+02 0.286E+03   -.195E+02 -.286E+02 0.525E+01
   -.137E+03 -.474E+03 0.579E+02   0.174E+03 0.497E+03 -.523E+02   -.367E+02 -.235E+02 -.568E+01
   -.137E+03 0.289E+03 0.382E+03   0.174E+03 -.296E+03 -.405E+03   -.368E+02 0.678E+01 0.232E+02
   -.137E+03 0.184E+03 -.437E+03   0.174E+03 -.201E+03 0.454E+03   -.368E+02 0.164E+02 -.176E+02
   0.138E+03 -.523E+03 -.825E+02   -.174E+03 0.545E+03 0.829E+02   0.368E+02 -.221E+02 -.423E+00
   0.154E+03 0.322E+03 -.382E+03   -.192E+03 -.335E+03 0.396E+03   0.386E+02 0.128E+02 -.138E+02
   0.114E+03 0.108E+03 0.446E+03   -.157E+03 -.118E+03 -.463E+03   0.422E+02 0.102E+02 0.168E+02
   0.997E+02 0.620E+03 0.472E+03   -.110E+03 -.639E+03 -.485E+03   0.104E+02 0.187E+02 0.133E+02
 -----------------------------------------------------------------------------------------------
   0.444E+01 -.204E+02 -.171E+02   -.711E-13 0.455E-12 -.796E-12   -.445E+01 0.204E+02 0.171E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.77175      0.88940     12.65432         0.004163      0.000896     -0.004470
      1.18768     -0.51400     11.91978         0.003629     -0.001054      0.001446
      3.48741     -0.44210     13.50479         0.002956      0.001805      0.001724
      1.08541     11.94728      6.36261        -0.003829     -0.004434      0.000256
      5.65861     10.46509      7.21214        -0.001259      0.000317      0.001503
      3.16618     10.38297      5.40727        -0.012117     -0.002406      0.004135
      1.57502      0.05158     17.36134         0.004599      0.003669      0.001929
      3.84627      4.00145     10.32280         0.005690     -0.006042     -0.008246
      6.10784     -4.08052     10.35590         0.003099     -0.002903      0.001760
      5.34450     11.03965      1.70643        -0.000351     -0.007193      0.000925
      2.99871     15.03564      8.59005         0.002785      0.004316     -0.008209
      0.74299      6.94892      8.70866         0.000431      0.000239      0.014950
      6.86497      4.87737      8.60627         0.003294      0.000448      0.001068
      2.24715     -5.98680     10.46151        -0.004394      0.002462     -0.005180
      4.59655      1.10470     18.98035        -0.006236     -0.001492      0.000540
      6.80640     15.83604     10.44084        -0.001373     -0.001630      0.007857
      4.56810      4.98696      8.46638         0.002973      0.000960     -0.012422
      2.31481     12.11493      0.07361        -0.000479      0.009577      0.000650
      5.93597      2.86700      9.70189         0.006697     -0.002560     -0.002682
      1.33945     -4.04033     11.68656        -0.001474      0.003070      0.000649
      3.66043      1.14080     16.69409         0.001837      0.004276     -0.004291
      0.87336     13.81955      9.35042        -0.005990     -0.003523      0.003397
      5.50094      6.97283      7.32534        -0.005102      0.004914     -0.013661
      3.24947     12.17147      2.36610        -0.004872      0.008960      0.003073
      0.91976      2.23509     10.57471         0.009101      0.000536     -0.005772
      3.19789     -2.97734     11.78807         0.003349     -0.004720      0.003086
      5.51172      0.69521     15.70910         0.004492      0.004031      0.002235
      5.90918     13.25732      8.39225        -0.007209      0.010114      0.000051
      3.67245      8.09487      7.36090        -0.005499     -0.000066      0.001902
      1.39994     11.70794      3.33877        -0.003037     -0.002662     -0.007593
      0.02849      0.39141     15.93033         0.004234      0.005638     -0.001846
      2.30504      2.58136     10.73195         0.007981     -0.008508     -0.006276
      4.58087     -3.01743     11.40088         0.004737     -0.000247      0.004009
      0.02561     11.37878      3.12823         0.000539     -0.007691      0.004912
      4.54556     13.62044      8.17445        -0.003330      0.001710     -0.007881
      2.29883      8.05661      7.76141        -0.007352      0.005530      0.009701
      0.52627      0.32544     17.24872        -0.004618      0.004296      0.001473
      2.79866      3.76282     10.13949         0.005804     -0.000337     -0.008237
      5.06095     -4.11628     10.65737        -0.002445     -0.000304      0.004529
      6.38915     11.33029      1.81571        -0.000795     -0.004572     -0.005590
      4.03856     14.78151      8.79531        -0.000394      0.005155     -0.001785
      1.78868      6.91441      8.40408         0.008026      0.000310      0.004023
      6.60924      0.58449     18.36899        -0.000257      0.001458     -0.004737
      2.01010      4.60712      9.36169         0.002710     -0.005887     -0.000148
      4.26181     -5.20306     10.30683        -0.004132     -0.000594     -0.001185
      0.30515     11.59108      0.69254         0.001649     -0.001158      0.004813
      4.81717     15.60163      9.61492         0.001648     -0.005562     -0.006504
      2.57298      5.79732      8.69039         0.000738      0.003082     -0.001308
      0.64507      4.25701      9.22557         0.009593      0.001054     -0.004767
      2.90138     -5.14436     10.69119         0.006576      0.008299     -0.000895
      5.24372      0.87335     18.13340         0.004464      0.002176     -0.002561
      6.17151     15.23408      9.78968        -0.010850     -0.001190     -0.001128
      3.92798      5.85301      8.29157        -0.001677     -0.000626     -0.007365
      1.66789     11.89008      0.92245        -0.011786      0.004078      0.000815
      0.11809      3.12629      9.82234         0.002327     -0.006407     -0.002361
      2.38737     -4.06743     11.38962         0.000594     -0.001991      0.002851
      4.71298      0.91062     16.85689         0.000033     -0.000443      0.000101
      6.70250     14.10488      9.19385         0.000050     -0.005118     -0.001025
      4.45940      6.95856      7.64536        -0.003515      0.005273     -0.007239
      2.19819     11.93867      2.19955        -0.001196      0.004295      0.005385
      0.98360      0.16133     14.84759         0.007350      0.002447      0.001708
      3.26394      1.75698     11.46690         0.007739     -0.002710     -0.007768
      5.54830     -1.97646     11.75501         0.003613     -0.006274      0.001999
      5.96156     11.03420      4.21558         0.003301     -0.009075     -0.002128
      3.63887     12.84264      7.31088         0.000637      0.004085     -0.003566
      1.38419      9.18323      7.56153        -0.002087      0.003899      0.013477
      0.33856      1.13587     11.07194         0.001343     -0.008155     -0.000434
      2.62543     -2.00037     12.50134         0.002991      0.001578      0.008195
      4.92840      0.80091     14.50797         0.001636      0.005115     -0.006327
      6.48261     12.14545      7.90208        -0.000497     -0.004785     -0.002918
      4.24531      9.12935      6.71645        -0.007239      0.006436     -0.001581
      1.98650     11.84900      4.54562        -0.002042      0.001030      0.003877
      0.62671      0.46140     13.62629         0.003763      0.000951     -0.004653
      2.91286      0.54487     11.80777         0.003133     -0.006504     -0.002448
      5.20341     -1.07908     12.64077         0.003218     -0.001303      0.003814
      6.45529     11.02096      5.43295         0.003020     -0.010610      0.006244
      4.09051     11.78343      6.71307        -0.001235      0.001996     -0.007951
      1.89377     10.28962      7.11337        -0.004660      0.009579      0.025660
      4.43679      2.16187     11.75974         0.008189     -0.006429     -0.005175
      6.72092     -1.92827     11.25771         0.003028     -0.002384      0.005332
      2.15841     -0.28931     15.05126         0.001214      0.003978      0.000522
      2.42324     13.21223      7.16321        -0.005667      0.002214     -0.007350
      0.14018      9.09851      7.83420        -0.007360     -0.000509      0.006420
      4.75655     10.74897      4.00202        -0.003982     -0.009724      0.002421
      2.45050      9.16926      4.57568        -0.024635      0.003529      0.022241
 -----------------------------------------------------------------------------------
    total drift:                               -0.005787      0.004157     -0.008098


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -628.88061354 eV

  energy  without entropy=     -628.88061354  energy(sigma->0) =     -628.88061354
 


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


    POTLOK:  cpu time    0.5276: real time    0.5286


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


 stress matrix after NEB project (eV)
     -5.65161     -0.71745     -0.26849
     -0.71745     -2.70796     -0.19587
     -0.26849     -0.19587     -2.84616
  FORCES: max atom, RMS     0.033376    0.009640
  FORCE total and by dimension    0.088876    0.025660
  Stress total and by dimension    6.973143    5.651607
 writing wavefunctions
     LOOP+:  cpu time   71.6848: real time   72.0787
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.293   0.378   6.083   6.753
  2        0.292   0.376   6.083   6.752
  3        0.293   0.378   6.083   6.754
  4        0.312   0.416   6.056   6.784
  5        0.309   0.407   6.032   6.749
  6        0.370   0.540   6.211   7.121
  7        0.643   0.048   0.000   0.691
  8        0.643   0.048   0.000   0.690
  9        0.643   0.048   0.000   0.690
 10        0.642   0.048   0.000   0.690
 11        0.642   0.048   0.000   0.690
 12        0.643   0.048   0.000   0.691
 13        0.647   0.046   0.000   0.693
 14        0.648   0.046   0.000   0.693
 15        0.648   0.046   0.000   0.694
 16        0.647   0.046   0.000   0.693
 17        0.647   0.046   0.000   0.693
 18        0.648   0.046   0.000   0.694
 19        0.641   0.047   0.000   0.688
 20        0.642   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        0.640   0.047   0.000   0.687
 24        0.641   0.047   0.000   0.688
 25        0.852   1.705   0.000   2.557
 26        0.853   1.705   0.000   2.557
 27        0.852   1.705   0.000   2.557
 28        0.854   1.713   0.000   2.567
 29        0.852   1.706   0.000   2.558
 30        0.853   1.707   0.000   2.560
 31        0.856   1.787   0.000   2.643
 32        0.856   1.786   0.000   2.642
 33        0.856   1.785   0.000   2.640
 34        0.858   1.783   0.000   2.641
 35        0.857   1.785   0.000   2.642
 36        0.858   1.788   0.000   2.647
 37        0.870   1.765   0.000   2.636
 38        0.871   1.765   0.000   2.636
 39        0.870   1.765   0.000   2.635
 40        0.871   1.766   0.000   2.637
 41        0.869   1.763   0.000   2.632
 42        0.871   1.767   0.000   2.638
 43        0.859   1.776   0.000   2.635
 44        0.859   1.777   0.000   2.635
 45        0.858   1.777   0.000   2.635
 46        0.859   1.774   0.000   2.633
 47        0.859   1.773   0.000   2.632
 48        0.859   1.775   0.000   2.634
 49        0.871   1.762   0.000   2.633
 50        0.871   1.762   0.000   2.633
 51        0.871   1.762   0.000   2.633
 52        0.872   1.763   0.000   2.635
 53        0.871   1.761   0.000   2.631
 54        0.871   1.763   0.000   2.634
 55        0.871   1.784   0.000   2.655
 56        0.871   1.784   0.000   2.655
 57        0.871   1.784   0.000   2.655
 58        0.871   1.787   0.000   2.658
 59        0.871   1.783   0.000   2.653
 60        0.872   1.784   0.000   2.656
 61        0.862   1.692   0.000   2.553
 62        0.861   1.692   0.000   2.553
 63        0.861   1.691   0.000   2.552
 64        0.863   1.692   0.000   2.555
 65        0.859   1.687   0.000   2.546
 66        0.863   1.691   0.000   2.555
 67        1.552   3.554   0.000   5.105
 68        1.552   3.554   0.000   5.106
 69        1.551   3.554   0.000   5.105
 70        1.552   3.563   0.000   5.115
 71        1.551   3.556   0.000   5.107
 72        1.555   3.541   0.000   5.096
 73        1.563   3.593   0.000   5.156
 74        1.563   3.593   0.000   5.156
 75        1.563   3.592   0.000   5.156
 76        1.560   3.602   0.000   5.162
 77        1.565   3.586   0.000   5.151
 78        1.567   3.589   0.000   5.156
 79        1.571   3.561   0.000   5.132
 80        1.571   3.560   0.000   5.132
 81        1.571   3.562   0.000   5.133
 82        1.570   3.570   0.000   5.140
 83        1.570   3.567   0.000   5.137
 84        1.576   3.557   0.000   5.133
 85        1.600   3.280   0.000   4.880
------------------------------------------------
tot       79.437 144.489  36.549 260.476
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.018   0.023   3.504   3.545
  2        0.018   0.023   3.503   3.545
  3        0.018   0.023   3.504   3.546
  4        0.021   0.030   3.574   3.625
  5        0.023   0.030   3.592   3.644
  6        0.010   0.006   2.746   2.761
  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  -0.002   0.000  -0.001
 26        0.000  -0.001   0.000  -0.001
 27        0.000  -0.002   0.000  -0.001
 28        0.001   0.002   0.000   0.003
 29        0.001   0.005   0.000   0.006
 30        0.001   0.006   0.000   0.007
 31        0.002   0.013   0.000   0.015
 32        0.002   0.013   0.000   0.015
 33        0.002   0.013   0.000   0.015
 34        0.003   0.009   0.000   0.012
 35        0.002   0.010   0.000   0.012
 36        0.002   0.010   0.000   0.012
 37       -0.000  -0.003   0.000  -0.003
 38       -0.000  -0.003   0.000  -0.003
 39        0.000  -0.002   0.000  -0.002
 40        0.000   0.002   0.000   0.002
 41        0.000   0.001   0.000   0.001
 42        0.001   0.003   0.000   0.003
 43        0.001   0.009   0.000   0.009
 44        0.001   0.009   0.000   0.009
 45        0.000   0.008   0.000   0.008
 46        0.000   0.001   0.000   0.001
 47        0.000   0.007   0.000   0.007
 48        0.000   0.003   0.000   0.003
 49       -0.000  -0.004   0.000  -0.004
 50        0.000  -0.003   0.000  -0.003
 51       -0.000  -0.004   0.000  -0.004
 52        0.000  -0.001   0.000  -0.001
 53        0.000   0.001   0.000   0.001
 54        0.000   0.002   0.000   0.002
 55        0.002   0.010   0.000   0.012
 56        0.002   0.010   0.000   0.011
 57        0.002   0.010   0.000   0.012
 58        0.001   0.009   0.000   0.011
 59        0.001   0.005   0.000   0.006
 60        0.001   0.004   0.000   0.005
 61        0.001  -0.005   0.000  -0.004
 62        0.001  -0.005   0.000  -0.004
 63        0.001  -0.005   0.000  -0.004
 64        0.001   0.003   0.000   0.004
 65        0.002   0.004   0.000   0.006
 66        0.001   0.007   0.000   0.008
 67        0.013   0.109   0.000   0.122
 68        0.013   0.108   0.000   0.121
 69        0.013   0.111   0.000   0.124
 70        0.013   0.110   0.000   0.123
 71        0.012   0.070   0.000   0.081
 72        0.012   0.095   0.000   0.108
 73        0.012   0.091   0.000   0.104
 74        0.012   0.091   0.000   0.104
 75        0.012   0.090   0.000   0.103
 76        0.014   0.113   0.000   0.128
 77        0.008   0.040   0.000   0.048
 78        0.014   0.101   0.000   0.114
 79        0.004   0.046   0.000   0.050
 80        0.004   0.045   0.000   0.049
 81        0.004   0.046   0.000   0.050
 82        0.004   0.058   0.000   0.062
 83        0.005   0.070   0.000   0.075
 84        0.006   0.051   0.000   0.057
 85        0.006   0.442   0.000   0.448
------------------------------------------------
tot        0.328   2.172  20.423  22.923
 

 total amount of memory used by VASP on root node   153224. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      23962. kBytes
   fftplans  :      11690. kBytes
   grid      :      35363. kBytes
   one-center:        279. kBytes
   wavefun   :      51930. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      143.342
                            User time (sec):      141.007
                          System time (sec):        2.334
                         Elapsed time (sec):      145.558
  
                   Maximum memory used (kb):      304416.
                   Average memory used (kb):           0.
  
                          Minor page faults:        86878
                          Major page faults:            7
                 Voluntary context switches:        28251
