 vasp.5.4.1 24Jun15 (build Jul 10 2017 15:18:27) complex                        
  
 executed on           IFC91_ompi date 2017.07.15  19:24:42
 running on   96 total cores
 distrk:  each k-point on   96 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  12 cores,    8 groups


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


 INCAR:
 POTCAR:   PAW_PBE Ba_sv 06Sep2000                
 POTCAR:   PAW_PBE Ga_d 06Sep2000                 
 POTCAR:   PAW_PBE Ge_d 06Sep2000                 
 POTCAR:   PAW_PBE Ba_sv 06Sep2000                
   VRHFIN =Ba: 5s5p6s                                                           
   LEXCH  = PE                                                                  
   EATOM  =   700.2255 eV,   51.4651 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ba_sv 06Sep2000                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.400    partial core radius                                     
   POMASS =  137.327; ZVAL   =   10.000    mass and valenz                      
   RCORE  =    2.800    outmost cutoff radius                                   
   RWIGS  =    3.740; RWIGS  =    1.979    wigner-seitz radius (au A)           
   ENMAX  =  187.210; ENMIN  =  140.408 eV                                      
   RCLOC  =    2.516    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  351.165                                                            
   DEXC   =     .000                                                            
   RMAX   =    3.370    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.976    radius for radial grids                                 
   QCUT   =   -3.709; QGAM   =    7.419    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     0   .000     23  2.800                                                     
     0   .000     23  2.800                                                     
     1   .000     23  2.700                                                     
     1  2.000     23  2.700                                                     
     2   .000     23  2.700                                                     
     2   .000     23  2.700                                                     
  local pseudopotential read in
  partial core-charges 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
  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
    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 Ga_d 06Sep2000                 
   VRHFIN =Ga: s2p1                                                             
   LEXCH  = PE                                                                  
   EATOM  =  2149.0616 eV,  157.9516 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ga_d 06Sep2000                                              
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   69.723; ZVAL   =   13.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.300; RWIGS  =    1.217    wigner-seitz radius (au A)           
   ENMAX  =  282.697; ENMIN  =  212.022 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  490.690                                                            
   DEXC   =    -.001                                                            
   RMAX   =    2.742    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.413    radius for radial grids                                 
   QCUT   =   -4.558; QGAM   =    9.117    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     2   .000     23  2.300                                                     
     2  -.400     23  2.300                                                     
     0   .000     23  2.300                                                     
     0   .000     23  2.300                                                     
     1   .000     23  2.300                                                     
     1   .000     23  2.300                                                     
     3  -.100      7  2.300                                                     
  local pseudopotential read in
  partial core-charges 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 Ge_d 06Sep2000                 
   VRHFIN =Ge: 3d4s4p                                                           
   LEXCH  = PE                                                                  
   EATOM  =  2596.4246 eV,  190.8318 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ge_d 06Sep2000                                              
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   72.610; ZVAL   =   14.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.300; RWIGS  =    1.217    wigner-seitz radius (au A)           
   ENMAX  =  287.568; ENMIN  =  215.676 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  531.356                                                            
   DEXC   =     .000                                                            
   RMAX   =    2.719    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.318    radius for radial grids                                 
   QCUT   =   -4.597; QGAM   =    9.195    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     2   .000     23  2.300                                                     
     2  -.100     23  2.300                                                     
     0   .000     23  2.300                                                     
     0   .000     23  2.300                                                     
     1   .000     23  2.300                                                     
     1   .000     23  2.300                                                     
     3  -.100      7  2.300                                                     
  local pseudopotential read in
  partial core-charges 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
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  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 operators      |
|      So try LREAL= Auto  in the INCAR   file.                               |
|      Mind: If you want to do a very accurate calculations keep the          |
|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

 PAW_PBE Ba_sv 06Sep2000                :
 energy of atom  1       EATOM= -700.2255
 kinetic energy error for atom=    0.0026 (will be added to EATOM!!)
 PAW_PBE Ga_d 06Sep2000                 :
 energy of atom  2       EATOM=-2149.0616
 kinetic energy error for atom=    0.0252 (will be added to EATOM!!)
 PAW_PBE Ge_d 06Sep2000                 :
 energy of atom  3       EATOM=-2596.4246
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Disp. Num. 1 ( 25.000000 Angstrom, 1 : ,
  positions in direct lattice
  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
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-  10 3.66  11 3.66  12 3.66  18 3.66  19 3.66  20 3.66  17 3.68   9 3.68
                            31 3.72  34 3.72  35 3.72  38 3.72  39 3.72  42 3.72  37 3.75  32 3.75
   2  0.500  0.500  0.500-  13 3.66  15 3.66  16 3.66  21 3.66  23 3.66  24 3.66  14 3.68  22 3.68
                            44 3.72  45 3.72  48 3.72  49 3.72  51 3.72  54 3.72  46 3.75  50 3.75
   3  0.250  0.554  0.946-  12 3.37  16 3.37  34 3.39  48 3.39  30 3.69  28 3.69  46 3.83  41 3.83

   4  0.750  0.446  0.054-  20 3.37  24 3.37  31 3.39  49 3.39  29 3.69  27 3.69  43 3.83  40 3.83

   5  0.946  0.250  0.554-  11 3.37  15 3.37  38 3.39  45 3.39  26 3.69  30 3.69  33 3.83  52 3.83

   6  0.054  0.750  0.446-  19 3.37  23 3.37  35 3.39  44 3.39  25 3.69  29 3.69  32 3.83  53 3.83

   7  0.554  0.946  0.250-  10 3.37  13 3.37  42 3.39  51 3.39  26 3.69  28 3.69  47 3.83  37 3.83

   8  0.446  0.054  0.750-  18 3.37  21 3.37  39 3.39  54 3.39  25 3.69  27 3.69  50 3.83  36 3.83

   9  0.187  0.187  0.187-  14 2.50  31 2.60  35 2.60  39 2.60   1 3.68
  10  0.812  0.817  0.185-  13 2.55  32 2.64  42 2.65  37 2.65   7 3.37   1 3.66
  11  0.817  0.185  0.812-  15 2.55  40 2.64  38 2.65  33 2.65   5 3.37   1 3.66
  12  0.185  0.812  0.817-  16 2.55  36 2.64  34 2.65  41 2.65   3 3.37   1 3.66
  13  0.683  0.688  0.315-  10 2.55  43 2.64  51 2.65  47 2.65   7 3.37   2 3.66
  14  0.313  0.313  0.313-   9 2.50  44 2.60  49 2.60  54 2.60   2 3.68
  15  0.688  0.315  0.683-  11 2.55  50 2.64  45 2.65  52 2.65   5 3.37   2 3.66
  16  0.315  0.683  0.688-  12 2.55  53 2.64  48 2.65  46 2.65   3 3.37   2 3.66
  17  0.813  0.813  0.813-  22 2.50  34 2.60  38 2.60  42 2.60   1 3.68
  18  0.188  0.183  0.815-  21 2.55  33 2.64  39 2.65  36 2.65   8 3.37   1 3.66
  19  0.183  0.815  0.188-  23 2.55  41 2.64  35 2.65  32 2.65   6 3.37   1 3.66
  20  0.815  0.188  0.183-  24 2.55  37 2.64  31 2.65  40 2.65   4 3.37   1 3.66
  21  0.317  0.312  0.685-  18 2.55  46 2.64  54 2.65  50 2.65   8 3.37   2 3.66
  22  0.687  0.687  0.687-  17 2.50  45 2.60  48 2.60  51 2.60   2 3.68
  23  0.312  0.685  0.317-  19 2.55  47 2.64  44 2.65  53 2.65   6 3.37   2 3.66
  24  0.685  0.317  0.312-  20 2.55  52 2.64  49 2.65  43 2.65   4 3.37   2 3.66
  25  0.250  0.002  0.498-  35 2.68  54 2.68  53 2.68  36 2.68   8 3.69   6 3.69
  26  0.750  0.998  0.502-  38 2.68  51 2.68  37 2.68  52 2.68   7 3.69   5 3.69
  27  0.498  0.250  0.002-  39 2.68  49 2.68  40 2.68  50 2.68   8 3.69   4 3.69
  28  0.502  0.750  0.998-  42 2.68  48 2.68  47 2.68  41 2.68   7 3.69   3 3.69
  29  0.002  0.498  0.250-  31 2.68  44 2.68  43 2.68  32 2.68   4 3.69   6 3.69
  30  0.998  0.502  0.750-  34 2.68  45 2.68  33 2.68  46 2.68   3 3.69   5 3.69
  31  0.005  0.305  0.115-   9 2.60  20 2.65  29 2.68  33 2.68   4 3.39   1 3.72
  32  0.996  0.694  0.120-  10 2.64  19 2.65  29 2.68  34 2.68   1 3.75   6 3.83
  33  0.004  0.306  0.880-  18 2.64  11 2.65  30 2.68  31 2.68   1 3.75   5 3.83
  34  0.995  0.695  0.885-  17 2.60  12 2.65  30 2.68  32 2.68   3 3.39   1 3.72
  35  0.115  0.005  0.305-   9 2.60  19 2.65  25 2.68  37 2.68   6 3.39   1 3.72
  36  0.120  0.996  0.694-  12 2.64  18 2.65  25 2.68  38 2.68   1 3.75   8 3.83
  37  0.880  0.004  0.306-  20 2.64  10 2.65  26 2.68  35 2.68   1 3.75   7 3.83
  38  0.885  0.995  0.695-  17 2.60  11 2.65  26 2.68  36 2.68   5 3.39   1 3.72
  39  0.305  0.115  0.005-   9 2.60  18 2.65  27 2.68  41 2.68   8 3.39   1 3.72
  40  0.694  0.120  0.996-  11 2.64  20 2.65  27 2.68  42 2.68   1 3.75   4 3.83
  41  0.306  0.880  0.004-  19 2.64  12 2.65  28 2.68  39 2.68   1 3.75   3 3.83
  42  0.695  0.885  0.995-  17 2.60  10 2.65  28 2.68  40 2.68   7 3.39   1 3.72
  43  0.806  0.504  0.380-  13 2.64  24 2.65  29 2.68  45 2.68   2 3.75   4 3.83
  44  0.195  0.495  0.385-  14 2.60  23 2.65  29 2.68  46 2.68   6 3.39   2 3.72
  45  0.805  0.505  0.615-  22 2.60  15 2.65  30 2.68  43 2.68   5 3.39   2 3.72
  46  0.194  0.496  0.620-  21 2.64  16 2.65  30 2.68  44 2.68   2 3.75   3 3.83
  47  0.496  0.620  0.194-  23 2.64  13 2.65  28 2.68  49 2.68   2 3.75   7 3.83
  48  0.505  0.615  0.805-  22 2.60  16 2.65  28 2.68  50 2.68   3 3.39   2 3.72
  49  0.495  0.385  0.195-  14 2.60  24 2.65  27 2.68  47 2.68   4 3.39   2 3.72
  50  0.504  0.380  0.806-  15 2.64  21 2.65  27 2.68  48 2.68   2 3.75   8 3.83
  51  0.615  0.805  0.505-  22 2.60  13 2.65  26 2.68  53 2.68   7 3.39   2 3.72
  52  0.620  0.194  0.496-  24 2.64  15 2.65  26 2.68  54 2.68   2 3.75   5 3.83
  53  0.380  0.806  0.504-  16 2.64  23 2.65  25 2.68  51 2.68   2 3.75   6 3.83
  54  0.385  0.195  0.495-  14 2.60  21 2.65  25 2.68  52 2.68   8 3.39   2 3.72
 
  LATTYP: Found a simple cubic cell.
 ALAT       =    11.3920000000
  
  Lattice vectors:
  
 A1 = (  11.3920000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  11.3920000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  11.3920000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple cubic supercell.


 Subroutine GETGRP returns: Found 12 space group operations
 (whereof  6 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry S_6 .
 The point group associated with its full space group is D_3d.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple cubic supercell.


 Subroutine GETGRP returns: Found 12 space group operations
 (whereof  6 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry S_6 .
 The point group associated with its full space group is D_3d.


 Subroutine INISYM returns: Found 12 space group operations
 (whereof  6 operations are pure point group operations),
 and found     1 'primitive' translations

 
 
 KPOINTS: 4x4x4 Monkhorst-Pack grid               

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
    2    -1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    3     1.000000   120.000000    -0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
    4    -1.000000   120.000000    -0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
    5     1.000000   120.000000     0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
    6    -1.000000   120.000000     0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
    7     1.000000   180.000000     0.000000    -0.707107     0.707107     0.500000     0.500000     0.500000
    8    -1.000000   180.000000     0.000000    -0.707107     0.707107     0.500000     0.500000     0.500000
    9     1.000000   180.000000     0.707107    -0.707107     0.000000     0.500000     0.500000     0.500000
   10    -1.000000   180.000000     0.707107    -0.707107     0.000000     0.500000     0.500000     0.500000
   11     1.000000   180.000000     0.707107     0.000000    -0.707107     0.500000     0.500000     0.500000
   12    -1.000000   180.000000     0.707107     0.000000    -0.707107     0.500000     0.500000     0.500000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     10 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.125000  0.125000  0.125000      2.000000
  0.375000  0.125000  0.125000      6.000000
 -0.375000  0.125000  0.125000      6.000000
 -0.125000  0.125000  0.125000      6.000000
  0.375000  0.375000  0.125000      6.000000
 -0.375000  0.375000  0.125000     12.000000
 -0.125000  0.375000  0.125000     12.000000
 -0.375000 -0.375000  0.125000      6.000000
  0.375000  0.375000  0.375000      2.000000
 -0.375000  0.375000  0.375000      6.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.010973  0.010973  0.010973      2.000000
  0.032918  0.010973  0.010973      6.000000
 -0.032918  0.010973  0.010973      6.000000
 -0.010973  0.010973  0.010973      6.000000
  0.032918  0.032918  0.010973      6.000000
 -0.032918  0.032918  0.010973     12.000000
 -0.010973  0.032918  0.010973     12.000000
 -0.032918 -0.032918  0.010973      6.000000
  0.032918  0.032918  0.032918      2.000000
 -0.032918  0.032918  0.032918      6.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     10   k-points in BZ     NKDIM =     10   number of bands    NBANDS=    424
   number of dos      NEDOS =    301   number of ions     NIONS =     54
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 343000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX= 116367
   dimension x,y,z NGX =    70 NGY =   70 NGZ =   70
   dimension x,y,z NGXF=   140 NGYF=  140 NGZF=  140
   support grid    NGXF=   280 NGYF=  280 NGZF=  280
   ions per type =               8  16  30
 NGX,Y,Z   is equivalent  to a cutoff of  10.22, 10.22, 10.22 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  20.43, 20.43, 20.43 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    66 NGY =   66 NGZ =   66
 SYSTEM =  BGG_disp                                
 POSCAR =  Disp. Num. 1 ( 25.000000 Angstrom, 1 : ,

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    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  =  320.0 eV  23.52 Ry    4.85 a.u.  16.62 16.62 16.62*2*pi/ulx,y,z
   ENINI  =  320.0     initial cutoff
   ENAUG  =  531.4 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-08   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
 Ionic relaxation
   EDIFFG = 0.1E-07   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   =      2    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=  -0.297E-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 = 137.33 69.72 72.61
  Ionic Valenz
   ZVAL   =  10.00 13.00 14.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     708.0000    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 =     2;   SIGMA  =   0.20  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    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 =  0.59E-12  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      27.38       184.76
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.280814  2.420387 22.320134  1.640484
  Thomas-Fermi vector in A             =   2.413220
 
 Write flags
   LWAVE  =      F    write WAVECAR
   LCHARG =      F    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =      0    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     =    --    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
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after 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           70
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 2 SIGMA  =   0.20


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


  energy-cutoff  :      320.00
  volume of cell :     1478.43
      direct lattice vectors                 reciprocal lattice vectors
    11.392000000  0.000000000  0.000000000     0.087780899  0.000000000  0.000000000
     0.000000000 11.392000000  0.000000000     0.000000000  0.087780899  0.000000000
     0.000000000  0.000000000 11.392000000     0.000000000  0.000000000  0.087780899

  length of vectors
    11.392000000 11.392000000 11.392000000     0.087780899  0.087780899  0.087780899


 
 k-points in units of 2pi/SCALE and weight: 4x4x4 Monkhorst-Pack grid               
   0.01097261  0.01097261  0.01097261       0.031
   0.03291784  0.01097261  0.01097261       0.094
  -0.03291784  0.01097261  0.01097261       0.094
  -0.01097261  0.01097261  0.01097261       0.094
   0.03291784  0.03291784  0.01097261       0.094
  -0.03291784  0.03291784  0.01097261       0.188
  -0.01097261  0.03291784  0.01097261       0.188
  -0.03291784 -0.03291784  0.01097261       0.094
   0.03291784  0.03291784  0.03291784       0.031
  -0.03291784  0.03291784  0.03291784       0.094
 
 k-points in reciprocal lattice and weights: 4x4x4 Monkhorst-Pack grid               
   0.12500000  0.12500000  0.12500000       0.031
   0.37500000  0.12500000  0.12500000       0.094
  -0.37500000  0.12500000  0.12500000       0.094
  -0.12500000  0.12500000  0.12500000       0.094
   0.37500000  0.37500000  0.12500000       0.094
  -0.37500000  0.37500000  0.12500000       0.188
  -0.12500000  0.37500000  0.12500000       0.188
  -0.37500000 -0.37500000  0.12500000       0.094
   0.37500000  0.37500000  0.37500000       0.031
  -0.37500000  0.37500000  0.37500000       0.094
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.50000000  0.50000000  0.50000000
   0.25000000  0.55371050  0.94628950
   0.75000000  0.44628950  0.05371050
   0.94628950  0.25000000  0.55371050
   0.05371050  0.75000000  0.44628950
   0.55371050  0.94628950  0.25000000
   0.44628950  0.05371050  0.75000000
   0.18675693  0.18675693  0.18675693
   0.81151423  0.81730908  0.18466292
   0.81730908  0.18466292  0.81151423
   0.18466292  0.81151423  0.81730908
   0.68269092  0.68848577  0.31533708
   0.31324307  0.31324307  0.31324307
   0.68848577  0.31533708  0.68269092
   0.31533708  0.68269092  0.68848577
   0.81324307  0.81324307  0.81324307
   0.18848577  0.18269092  0.81533708
   0.18269092  0.81533708  0.18848577
   0.81533708  0.18848577  0.18269092
   0.31730908  0.31151423  0.68466292
   0.68675693  0.68675693  0.68675693
   0.31151423  0.68466292  0.31730908
   0.68466292  0.31730908  0.31151423
   0.25000000  0.00220154  0.49779846
   0.75000000  0.99779846  0.50220154
   0.49779846  0.25000000  0.00220154
   0.50220154  0.75000000  0.99779846
   0.00220154  0.49779846  0.25000000
   0.99779846  0.50220154  0.75000000
   0.00484638  0.30514779  0.11539617
   0.99634722  0.69376154  0.11999589
   0.00365278  0.30623846  0.88000411
   0.99515362  0.69485221  0.88460383
   0.11539617  0.00484638  0.30514779
   0.11999589  0.99634722  0.69376154
   0.88000411  0.00365278  0.30623846
   0.88460383  0.99515362  0.69485221
   0.30514779  0.11539617  0.00484638
   0.69376154  0.11999589  0.99634722
   0.30623846  0.88000411  0.00365278
   0.69485221  0.88460383  0.99515362
   0.80623846  0.50365278  0.38000411
   0.19485221  0.49515362  0.38460383
   0.80514779  0.50484638  0.61539617
   0.19376154  0.49634722  0.61999589
   0.49634722  0.61999589  0.19376154
   0.50484638  0.61539617  0.80514779
   0.49515362  0.38460383  0.19485221
   0.50365278  0.38000411  0.80623846
   0.61539617  0.80514779  0.50484638
   0.61999589  0.19376154  0.49634722
   0.38000411  0.80623846  0.50365278
   0.38460383  0.19485221  0.49515362
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   5.69600000  5.69600000  5.69600000
   2.84800000  6.30787000 10.78013000
   8.54400000  5.08413000  0.61187000
  10.78013000  2.84800000  6.30787000
   0.61187000  8.54400000  5.08413000
   6.30787000 10.78013000  2.84800000
   5.08413000  0.61187000  8.54400000
   2.12753493  2.12753493  2.12753493
   9.24477007  9.31078507  2.10367993
   9.31078507  2.10367993  9.24477007
   2.10367993  9.24477007  9.31078507
   7.77721493  7.84322993  3.59232007
   3.56846507  3.56846507  3.56846507
   7.84322993  3.59232007  7.77721493
   3.59232007  7.77721493  7.84322993
   9.26446507  9.26446507  9.26446507
   2.14722993  2.08121493  9.28832007
   2.08121493  9.28832007  2.14722993
   9.28832007  2.14722993  2.08121493
   3.61478507  3.54877007  7.79967993
   7.82353493  7.82353493  7.82353493
   3.54877007  7.79967993  3.61478507
   7.79967993  3.61478507  3.54877007
   2.84800000  0.02508000  5.67092000
   8.54400000 11.36692000  5.72108000
   5.67092000  2.84800000  0.02508000
   5.72108000  8.54400000 11.36692000
   0.02508000  5.67092000  2.84800000
  11.36692000  5.72108000  8.54400000
   0.05521000  3.47624358  1.31459315
  11.35038750  7.90333142  1.36699315
   0.04161250  3.48866858 10.02500685
  11.33679000  7.91575642 10.07740685
   1.31459315  0.05521000  3.47624358
   1.36699315 11.35038750  7.90333142
  10.02500685  0.04161250  3.48866858
  10.07740685 11.33679000  7.91575642
   3.47624358  1.31459315  0.05521000
   7.90333142  1.36699315 11.35038750
   3.48866858 10.02500685  0.04161250
   7.91575642 10.07740685 11.33679000
   9.18466858  5.73761250  4.32900685
   2.21975642  5.64079000  4.38140685
   9.17224358  5.75121000  7.01059315
   2.20733142  5.65438750  7.06299315
   5.65438750  7.06299315  2.20733142
   5.75121000  7.01059315  9.17224358
   5.64079000  4.38140685  2.21975642
   5.73761250  4.32900685  9.18466858
   7.01059315  9.17224358  5.75121000
   7.06299315  2.20733142  5.65438750
   4.32900685  9.18466858  5.73761250
   4.38140685  2.21975642  5.64079000
 


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


 k-point  1 :   0.1250 0.1250 0.1250  plane waves:   19252
 k-point  2 :   0.3750 0.1250 0.1250  plane waves:   19193
 k-point  3 :  -0.3750 0.1250 0.1250  plane waves:   19193
 k-point  4 :  -0.1250 0.1250 0.1250  plane waves:   19252
 k-point  5 :   0.3750 0.3750 0.1250  plane waves:   19217
 k-point  6 :  -0.3750 0.3750 0.1250  plane waves:   19217
 k-point  7 :  -0.1250 0.3750 0.1250  plane waves:   19193
 k-point  8 :  -0.3750-0.3750 0.1250  plane waves:   19217
 k-point  9 :   0.3750 0.3750 0.3750  plane waves:   19198
 k-point 10 :  -0.3750 0.3750 0.3750  plane waves:   19198

 maximum and minimum number of plane-waves per node :      1635     1570

 maximum number of plane-waves:     19252
 maximum index in each direction: 
   IXMAX=   16   IYMAX=   16   IZMAX=   16
   IXMIN=  -16   IYMIN=  -16   IZMIN=  -16

 NGX is ok and might be reduce to  66
 NGY is ok and might be reduce to  66
 NGZ is ok and might be reduce to  66

 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    62319. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :       8501. kBytes
   fftplans  :       5302. kBytes
   grid      :       3718. kBytes
   one-center:         77. kBytes
   wavefun   :      14721. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 33   NGY = 33   NGZ = 33
  (NGX  =140   NGY  =140   NGZ  =140)
  gives a total of  35937 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     708.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         2801 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.156
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0040: real time    0.0024


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


    POTLOK:  cpu time    0.0480: real time    0.0444
    SETDIJ:  cpu time    0.0440: real time    0.0476
     EDDAV:  cpu time    9.5646: real time    9.5890
       DOS:  cpu time    0.0000: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    9.6566: real time    9.6866

 eigenvalue-minimisations  :  8936
 total energy-change (2. order) : 0.1046196E+05  (-0.1865905E+05)
 number of electron     708.0000000 magnetization 
 augmentation part      708.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4248.61639993
  Ewald energy   TEWEN  =    -59514.54403197
  -Hartree energ DENC   =    -37779.71738323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3391.67783327
  PAW double counting   =     74674.74662798   -93125.37054927
  entropy T*S    EENTRO =        -0.01098189
  eigenvalues    EBANDS =       688.08179662
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     10461.95929578 eV

  energy without entropy =    10461.97027767  energy(sigma->0) =    10461.96204126


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




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


     EDDAV:  cpu time    9.2446: real time    9.3224
       DOS:  cpu time    0.0000: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    9.2446: real time    9.3281

 eigenvalue-minimisations  :  8480
 total energy-change (2. order) :-0.8101129E+04  (-0.7731453E+04)
 number of electron     708.0000000 magnetization 
 augmentation part      708.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4248.61639993
  Ewald energy   TEWEN  =    -59514.54403197
  -Hartree energ DENC   =    -37779.71738323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3391.67783327
  PAW double counting   =     74674.74662798   -93125.37054927
  entropy T*S    EENTRO =         0.00822240
  eigenvalues    EBANDS =     -7413.06683499
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      2360.82986846 eV

  energy without entropy =     2360.82164606  energy(sigma->0) =     2360.82781286


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




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


     EDDAV:  cpu time    9.5726: real time    9.5984
       DOS:  cpu time    0.0040: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    9.5766: real time    9.6046

 eigenvalue-minimisations  :  8760
 total energy-change (2. order) :-0.2211146E+04  (-0.2095939E+04)
 number of electron     708.0000000 magnetization 
 augmentation part      708.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4248.61639993
  Ewald energy   TEWEN  =    -59514.54403197
  -Hartree energ DENC   =    -37779.71738323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3391.67783327
  PAW double counting   =     74674.74662798   -93125.37054927
  entropy T*S    EENTRO =        -0.00398058
  eigenvalues    EBANDS =     -9624.20054317
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       149.68395730 eV

  energy without entropy =      149.68793788  energy(sigma->0) =      149.68495245


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




----------------------------------------- Iteration    1(   4)  ---------------------------------------


     EDDAV:  cpu time   10.2126: real time   10.2455
       DOS:  cpu time    0.0040: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time   10.2166: real time   10.2520

 eigenvalue-minimisations  :  9800
 total energy-change (2. order) :-0.3433355E+03  (-0.3292840E+03)
 number of electron     708.0000000 magnetization 
 augmentation part      708.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4248.61639993
  Ewald energy   TEWEN  =    -59514.54403197
  -Hartree energ DENC   =    -37779.71738323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3391.67783327
  PAW double counting   =     74674.74662798   -93125.37054927
  entropy T*S    EENTRO =         0.00026823
  eigenvalues    EBANDS =     -9967.54032805
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -193.65157877 eV

  energy without entropy =     -193.65184699  energy(sigma->0) =     -193.65164582


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




----------------------------------------- Iteration    1(   5)  ---------------------------------------


     EDDAV:  cpu time   10.2046: real time   10.2315
       DOS:  cpu time    0.0000: real time    0.0031
    CHARGE:  cpu time    0.3520: real time    0.3519
    MIXING:  cpu time    0.0000: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   10.5567: real time   10.5912

 eigenvalue-minimisations  :  9784
 total energy-change (2. order) :-0.2338917E+02  (-0.2301517E+02)
 number of electron     708.0000007 magnetization 
 augmentation part      378.2892334 magnetization 

 Broyden mixing:
  rms(total) = 0.11244E+01    rms(broyden)= 0.11237E+01
  rms(prec ) = 0.15412E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4248.61639993
  Ewald energy   TEWEN  =    -59514.54403197
  -Hartree energ DENC   =    -37779.71738323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3391.67783327
  PAW double counting   =     74674.74662798   -93125.37054927
  entropy T*S    EENTRO =        -0.00095727
  eigenvalues    EBANDS =     -9990.92827445
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -217.04075066 eV

  energy without entropy =     -217.03979339  energy(sigma->0) =     -217.04051135


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




----------------------------------------- Iteration    1(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0425
    SETDIJ:  cpu time    0.0480: real time    0.0460
     EDDAV:  cpu time   13.4848: real time   13.5264
       DOS:  cpu time    0.0040: real time    0.0037
    CHARGE:  cpu time    0.3480: real time    0.3487
    MIXING:  cpu time    0.0000: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time   13.9289: real time   13.9719

 eigenvalue-minimisations  : 14360
 total energy-change (2. order) : 0.1269438E+01  (-0.1768738E+01)
 number of electron     708.0000007 magnetization 
 augmentation part      377.7003400 magnetization 

 Broyden mixing:
  rms(total) = 0.60016E+00    rms(broyden)= 0.60012E+00
  rms(prec ) = 0.79936E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9825
  1.9825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4248.61639993
  Ewald energy   TEWEN  =    -59514.54403197
  -Hartree energ DENC   =    -37743.52493048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3387.04948393
  PAW double counting   =     75419.17225153   -93895.64189916
  entropy T*S    EENTRO =        -0.00443304
  eigenvalues    EBANDS =     -9995.37373763
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.77131254 eV

  energy without entropy =     -215.76687950  energy(sigma->0) =     -215.77020428


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




----------------------------------------- Iteration    1(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0427
    SETDIJ:  cpu time    0.0480: real time    0.0469
     EDDAV:  cpu time   10.3606: real time   10.3936
       DOS:  cpu time    0.0040: real time    0.0030
    CHARGE:  cpu time    0.3480: real time    0.3497
    MIXING:  cpu time    0.0000: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   10.8047: real time   10.8412

 eigenvalue-minimisations  : 10016
 total energy-change (2. order) : 0.6277908E+00  (-0.3568304E+00)
 number of electron     708.0000007 magnetization 
 augmentation part      377.8320333 magnetization 

 Broyden mixing:
  rms(total) = 0.16080E+00    rms(broyden)= 0.16077E+00
  rms(prec ) = 0.21380E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7154
  1.1199  2.3108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4248.61639993
  Ewald energy   TEWEN  =    -59514.54403197
  -Hartree energ DENC   =    -37718.86661347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3383.33203820
  PAW double counting   =     76214.26658876   -94730.59849377
  entropy T*S    EENTRO =        -0.00727842
  eigenvalues    EBANDS =     -9975.82171531
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.14352172 eV

  energy without entropy =     -215.13624330  energy(sigma->0) =     -215.14170212


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




----------------------------------------- Iteration    1(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0422
    SETDIJ:  cpu time    0.0480: real time    0.0462
     EDDAV:  cpu time   10.8247: real time   10.8572
       DOS:  cpu time    0.0040: real time    0.0038
    CHARGE:  cpu time    0.3480: real time    0.3486
    MIXING:  cpu time    0.0000: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time   11.2687: real time   11.3027

 eigenvalue-minimisations  : 10680
 total energy-change (2. order) :-0.3869422E-01  (-0.6544515E-01)
 number of electron     708.0000007 magnetization 
 augmentation part      377.7674819 magnetization 

 Broyden mixing:
  rms(total) = 0.59611E-01    rms(broyden)= 0.59590E-01
  rms(prec ) = 0.80680E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6806
  1.0271  1.5853  2.4296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4248.61639993
  Ewald energy   TEWEN  =    -59514.54403197
  -Hartree energ DENC   =    -37720.03985015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3382.90070081
  PAW double counting   =     76410.03357956   -94952.75390202
  entropy T*S    EENTRO =        -0.00682770
  eigenvalues    EBANDS =     -9947.86786875
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.18221594 eV

  energy without entropy =     -215.17538824  energy(sigma->0) =     -215.18050901


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




----------------------------------------- Iteration    1(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0435
    SETDIJ:  cpu time    0.0480: real time    0.0464
     EDDAV:  cpu time   11.0207: real time   11.0535
       DOS:  cpu time    0.0040: real time    0.0039
    CHARGE:  cpu time    0.3480: real time    0.3493
    MIXING:  cpu time    0.0000: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   11.4647: real time   11.5020

 eigenvalue-minimisations  : 10944
 total energy-change (2. order) :-0.1151921E-01  (-0.8288275E-02)
 number of electron     708.0000007 magnetization 
 augmentation part      377.7565086 magnetization 

 Broyden mixing:
  rms(total) = 0.28138E-01    rms(broyden)= 0.28134E-01
  rms(prec ) = 0.38702E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7078
  2.6872  2.0272  1.0583  1.0583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4248.61639993
  Ewald energy   TEWEN  =    -59514.54403197
  -Hartree energ DENC   =    -37719.10839001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3382.88536947
  PAW double counting   =     76407.82881461   -94954.14873280
  entropy T*S    EENTRO =        -0.00714817
  eigenvalues    EBANDS =     -9945.19560055
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.19373515 eV

  energy without entropy =     -215.18658698  energy(sigma->0) =     -215.19194811


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




----------------------------------------- Iteration    1(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0420
    SETDIJ:  cpu time    0.0480: real time    0.0467
     EDDAV:  cpu time   11.0207: real time   11.0555
       DOS:  cpu time    0.0040: real time    0.0031
    CHARGE:  cpu time    0.3480: real time    0.3494
    MIXING:  cpu time    0.0000: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time   11.4687: real time   11.5015

 eigenvalue-minimisations  : 10968
 total energy-change (2. order) :-0.5633835E-02  (-0.1481138E-02)
 number of electron     708.0000007 magnetization 
 augmentation part      377.7520876 magnetization 

 Broyden mixing:
  rms(total) = 0.90148E-02    rms(broyden)= 0.90079E-02
  rms(prec ) = 0.12903E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6327
  2.7491  2.1083  0.9436  1.1813  1.1813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4248.61639993
  Ewald energy   TEWEN  =    -59514.54403197
  -Hartree energ DENC   =    -37719.78284462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3382.91647291
  PAW double counting   =     76395.01186311   -94942.74435759
  entropy T*S    EENTRO =        -0.00727825
  eigenvalues    EBANDS =     -9943.14517684
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.19936899 eV

  energy without entropy =     -215.19209074  energy(sigma->0) =     -215.19754942


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




----------------------------------------- Iteration    1(  11)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0420
    SETDIJ:  cpu time    0.0480: real time    0.0462
     EDDAV:  cpu time   11.1967: real time   11.2304
       DOS:  cpu time    0.0040: real time    0.0033
    CHARGE:  cpu time    0.3480: real time    0.3491
    MIXING:  cpu time    0.0000: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time   11.6367: real time   11.6761

 eigenvalue-minimisations  : 11104
 total energy-change (2. order) :-0.1021740E-02  (-0.2823295E-03)
 number of electron     708.0000007 magnetization 
 augmentation part      377.7583757 magnetization 

 Broyden mixing:
  rms(total) = 0.50877E-02    rms(broyden)= 0.50779E-02
  rms(prec ) = 0.71843E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7236
  2.9507  2.4383  1.7893  1.1248  1.1248  0.9138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4248.61639993
  Ewald energy   TEWEN  =    -59514.54403197
  -Hartree energ DENC   =    -37721.03609374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3382.94158898
  PAW double counting   =     76389.06360216   -94936.53598688
  entropy T*S    EENTRO =        -0.00720322
  eigenvalues    EBANDS =     -9942.17825032
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.20039073 eV

  energy without entropy =     -215.19318750  energy(sigma->0) =     -215.19858992


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




----------------------------------------- Iteration    1(  12)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0422
    SETDIJ:  cpu time    0.0480: real time    0.0473
     EDDAV:  cpu time   10.4447: real time   10.4763
       DOS:  cpu time    0.0040: real time    0.0031
    CHARGE:  cpu time    0.3480: real time    0.3482
    MIXING:  cpu time    0.0000: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time   10.8887: real time   10.9224

 eigenvalue-minimisations  : 10168
 total energy-change (2. order) :-0.4021632E-03  (-0.1263124E-03)
 number of electron     708.0000007 magnetization 
 augmentation part      377.7605056 magnetization 

 Broyden mixing:
  rms(total) = 0.14834E-02    rms(broyden)= 0.14500E-02
  rms(prec ) = 0.20549E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7041
  3.2825  2.5255  1.8217  0.9588  1.1501  1.0951  1.0951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4248.61639993
  Ewald energy   TEWEN  =    -59514.54403197
  -Hartree energ DENC   =    -37722.57631346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3382.97705335
  PAW double counting   =     76382.86321616   -94929.90852006
  entropy T*S    EENTRO =        -0.00720529
  eigenvalues    EBANDS =     -9941.10097589
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.20079289 eV

  energy without entropy =     -215.19358760  energy(sigma->0) =     -215.19899157


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




----------------------------------------- Iteration    1(  13)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0419
    SETDIJ:  cpu time    0.0440: real time    0.0458
     EDDAV:  cpu time   10.4407: real time   10.4914
       DOS:  cpu time    0.0040: real time    0.0033
    CHARGE:  cpu time    0.3480: real time    0.3483
    MIXING:  cpu time    0.0000: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time   10.8807: real time   10.9361

 eigenvalue-minimisations  : 10104
 total energy-change (2. order) :-0.4377667E-04  (-0.1596770E-04)
 number of electron     708.0000007 magnetization 
 augmentation part      377.7600700 magnetization 

 Broyden mixing:
  rms(total) = 0.77965E-03    rms(broyden)= 0.71429E-03
  rms(prec ) = 0.95526E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7225
  3.3828  2.5195  1.8330  1.8330  1.0047  1.0047  1.1011  1.1011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4248.61639993
  Ewald energy   TEWEN  =    -59514.54403197
  -Hartree energ DENC   =    -37722.85356719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3382.98567053
  PAW double counting   =     76381.81335775   -94928.79055593
  entropy T*S    EENTRO =        -0.00722450
  eigenvalues    EBANDS =     -9940.90046963
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.20083667 eV

  energy without entropy =     -215.19361217  energy(sigma->0) =     -215.19903054


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




----------------------------------------- Iteration    1(  14)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0424
    SETDIJ:  cpu time    0.0480: real time    0.0461
     EDDAV:  cpu time   10.6567: real time   10.6870
       DOS:  cpu time    0.0040: real time    0.0032
    CHARGE:  cpu time    0.3480: real time    0.3502
    MIXING:  cpu time    0.0000: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   11.1007: real time   11.1340

 eigenvalue-minimisations  : 10456
 total energy-change (2. order) :-0.6979812E-05  (-0.1916098E-05)
 number of electron     708.0000007 magnetization 
 augmentation part      377.7598357 magnetization 

 Broyden mixing:
  rms(total) = 0.41676E-03    rms(broyden)= 0.27630E-03
  rms(prec ) = 0.37158E-03
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6953
  3.4562  2.6008  2.1307  1.7762  0.9504  1.1164  1.1164  1.0554  1.0554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4248.61639993
  Ewald energy   TEWEN  =    -59514.54403197
  -Hartree energ DENC   =    -37722.89277341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3382.98736972
  PAW double counting   =     76381.87746401   -94928.83024906
  entropy T*S    EENTRO =        -0.00722523
  eigenvalues    EBANDS =     -9940.88738197
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.20084365 eV

  energy without entropy =     -215.19361841  energy(sigma->0) =     -215.19903734


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




----------------------------------------- Iteration    1(  15)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0418
    SETDIJ:  cpu time    0.0480: real time    0.0463
     EDDAV:  cpu time   11.8727: real time   11.9097
       DOS:  cpu time    0.0040: real time    0.0036
    CHARGE:  cpu time    0.3480: real time    0.3497
    MIXING:  cpu time    0.0040: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time   12.3208: real time   12.3565

 eigenvalue-minimisations  : 12128
 total energy-change (2. order) :-0.2520406E-05  (-0.9700845E-06)
 number of electron     708.0000007 magnetization 
 augmentation part      377.7598545 magnetization 

 Broyden mixing:
  rms(total) = 0.33347E-03    rms(broyden)= 0.11772E-03
  rms(prec ) = 0.15585E-03
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6784
  3.5881  2.6940  2.2286  1.4762  1.4762  1.2365  0.9781  0.9781  1.0640  1.0640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4248.61639993
  Ewald energy   TEWEN  =    -59514.54403197
  -Hartree energ DENC   =    -37722.92802449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3382.98769356
  PAW double counting   =     76382.05068048   -94928.98467550
  entropy T*S    EENTRO =        -0.00722665
  eigenvalues    EBANDS =     -9940.87124586
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.20084617 eV

  energy without entropy =     -215.19361951  energy(sigma->0) =     -215.19903950


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




----------------------------------------- Iteration    1(  16)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0418
    SETDIJ:  cpu time    0.0480: real time    0.0475
     EDDAV:  cpu time   11.0487: real time   11.0802
       DOS:  cpu time    0.0040: real time    0.0034
    CHARGE:  cpu time    0.3480: real time    0.3486
    MIXING:  cpu time    0.0000: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time   11.4887: real time   11.5260

 eigenvalue-minimisations  : 11008
 total energy-change (2. order) :-0.6816263E-06  (-0.1480899E-06)
 number of electron     708.0000007 magnetization 
 augmentation part      377.7598658 magnetization 

 Broyden mixing:
  rms(total) = 0.32000E-03    rms(broyden)= 0.71152E-04
  rms(prec ) = 0.89644E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7135
  3.6688  2.6669  2.3006  2.3006  1.4579  1.4579  1.0968  1.0968  0.9436  0.9296
  0.9296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4248.61639993
  Ewald energy   TEWEN  =    -59514.54403197
  -Hartree energ DENC   =    -37722.94142199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3382.98793893
  PAW double counting   =     76382.12785910   -94929.06573101
  entropy T*S    EENTRO =        -0.00722674
  eigenvalues    EBANDS =     -9940.85421743
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.20084685 eV

  energy without entropy =     -215.19362011  energy(sigma->0) =     -215.19904016


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




----------------------------------------- Iteration    1(  17)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0419
    SETDIJ:  cpu time    0.0480: real time    0.0461
     EDDAV:  cpu time   11.1407: real time   11.1732
       DOS:  cpu time    0.0040: real time    0.0036
    CHARGE:  cpu time    0.3480: real time    0.3493
    MIXING:  cpu time    0.0000: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   11.5847: real time   11.6197

 eigenvalue-minimisations  : 11136
 total energy-change (2. order) :-0.2804736E-06  (-0.1285485E-07)
 number of electron     708.0000007 magnetization 
 augmentation part      377.7598471 magnetization 

 Broyden mixing:
  rms(total) = 0.31275E-03    rms(broyden)= 0.21881E-04
  rms(prec ) = 0.31108E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6824
  3.7016  2.8264  2.4881  2.0123  1.5514  1.2758  1.2758  1.0772  1.0772  1.0284
  0.9373  0.9373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4248.61639993
  Ewald energy   TEWEN  =    -59514.54403197
  -Hartree energ DENC   =    -37722.94336335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3382.98805145
  PAW double counting   =     76382.17568383   -94929.12694397
  entropy T*S    EENTRO =        -0.00722642
  eigenvalues    EBANDS =     -9940.83900097
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.20084713 eV

  energy without entropy =     -215.19362071  energy(sigma->0) =     -215.19904052


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




----------------------------------------- Iteration    1(  18)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0423
    SETDIJ:  cpu time    0.0480: real time    0.0471
     EDDAV:  cpu time    9.9646: real time    9.9946
       DOS:  cpu time    0.0040: real time    0.0033
    CHARGE:  cpu time    0.3480: real time    0.3492
    MIXING:  cpu time    0.0000: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time   10.4087: real time   10.4419

 eigenvalue-minimisations  :  9496
 total energy-change (2. order) :-0.1042208E-06  (-0.1178247E-07)
 number of electron     708.0000007 magnetization 
 augmentation part      377.7598144 magnetization 

 Broyden mixing:
  rms(total) = 0.31223E-03    rms(broyden)= 0.12386E-04
  rms(prec ) = 0.16122E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6718
  3.7125  2.8917  2.5060  1.8397  1.8397  1.4612  1.4612  1.0690  1.0690  1.1263
  0.9594  0.9594  0.8384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4248.61639993
  Ewald energy   TEWEN  =    -59514.54403197
  -Hartree energ DENC   =    -37722.94303395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3382.98799062
  PAW double counting   =     76382.19930610   -94929.15176696
  entropy T*S    EENTRO =        -0.00722651
  eigenvalues    EBANDS =     -9940.83806884
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.20084723 eV

  energy without entropy =     -215.19362073  energy(sigma->0) =     -215.19904061


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




----------------------------------------- Iteration    1(  19)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0419
    SETDIJ:  cpu time    0.0480: real time    0.0458
     EDDAV:  cpu time    9.8966: real time    9.9242
       DOS:  cpu time    0.0000: real time    0.0032
    CHARGE:  cpu time    0.3520: real time    0.3509
    MIXING:  cpu time    0.0000: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   10.3406: real time   10.3714

 eigenvalue-minimisations  :  9360
 total energy-change (2. order) : 0.8411007E-08  (-0.7213388E-09)
 number of electron     708.0000007 magnetization 
 augmentation part      377.7598147 magnetization 

 Broyden mixing:
  rms(total) = 0.31205E-03    rms(broyden)= 0.65398E-05
  rms(prec ) = 0.82559E-05
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6798
  3.7180  2.9750  2.3979  2.3979  1.6861  1.4992  1.4992  1.3909  1.0771  1.0771
  0.9741  0.9741  0.9804  0.8696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4248.61639993
  Ewald energy   TEWEN  =    -59514.54403197
  -Hartree energ DENC   =    -37722.93987489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3382.98784684
  PAW double counting   =     76382.20087357   -94929.15020778
  entropy T*S    EENTRO =        -0.00722657
  eigenvalues    EBANDS =     -9940.84421070
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.20084722 eV

  energy without entropy =     -215.19362065  energy(sigma->0) =     -215.19904058


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




----------------------------------------- Iteration    1(  20)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0419
    SETDIJ:  cpu time    0.0440: real time    0.0458
     EDDAV:  cpu time    8.3325: real time    8.3531
       DOS:  cpu time    0.0040: real time    0.0032
    CHARGE:  cpu time    0.3480: real time    0.3497
    MIXING:  cpu time    0.0000: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    8.7725: real time    8.7991

 eigenvalue-minimisations  :  7160
 total energy-change (2. order) : 0.8309144E-08  (-0.1123819E-08)
 number of electron     708.0000007 magnetization 
 augmentation part      377.7598150 magnetization 

 Broyden mixing:
  rms(total) = 0.31203E-03    rms(broyden)= 0.50926E-05
  rms(prec ) = 0.58855E-05
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6790
  3.7245  3.0363  2.5613  2.5613  1.7590  1.6462  1.6462  1.1873  1.1873  1.0708
  1.0708  0.9784  0.9784  0.8883  0.8883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4248.61639993
  Ewald energy   TEWEN  =    -59514.54403197
  -Hartree energ DENC   =    -37722.93942047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3382.98783001
  PAW double counting   =     76382.19726604   -94929.14655983
  entropy T*S    EENTRO =        -0.00722653
  eigenvalues    EBANDS =     -9940.84468874
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.20084722 eV

  energy without entropy =     -215.19362068  energy(sigma->0) =     -215.19904058


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




----------------------------------------- Iteration    1(  21)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0418
    SETDIJ:  cpu time    0.0440: real time    0.0464
     EDDAV:  cpu time    6.9004: real time    6.9190
       DOS:  cpu time    0.0040: real time    0.0032
    CHARGE:  cpu time    0.3480: real time    0.3505
    MIXING:  cpu time    0.0000: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    7.3445: real time    7.3665

 eigenvalue-minimisations  :  5104
 total energy-change (2. order) : 0.1207809E-08  (-0.1170358E-09)
 number of electron     708.0000007 magnetization 
 augmentation part      377.7598153 magnetization 

 Broyden mixing:
  rms(total) = 0.31199E-03    rms(broyden)= 0.14080E-05
  rms(prec ) = 0.16747E-05
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6587
  3.7672  3.1481  2.6003  2.4025  1.7668  1.7668  1.7558  1.2483  1.2483  1.0996
  1.0996  0.9913  0.9224  0.9224  0.9001  0.9001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4248.61639993
  Ewald energy   TEWEN  =    -59514.54403197
  -Hartree energ DENC   =    -37722.93923108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3382.98781858
  PAW double counting   =     76382.19690723   -94929.14595230
  entropy T*S    EENTRO =        -0.00722651
  eigenvalues    EBANDS =     -9940.84511542
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.20084721 eV

  energy without entropy =     -215.19362070  energy(sigma->0) =     -215.19904059


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




----------------------------------------- Iteration    1(  22)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0422
    SETDIJ:  cpu time    0.0480: real time    0.0465
     EDDAV:  cpu time    6.8244: real time    6.8430
       DOS:  cpu time    0.0040: real time    0.0029
    CHARGE:  cpu time    0.3480: real time    0.3493
    MIXING:  cpu time    0.0000: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    7.2645: real time    7.2894

 eigenvalue-minimisations  :  4992
 total energy-change (2. order) :-0.5835318E-08  (-0.5077082E-10)
 number of electron     708.0000007 magnetization 
 augmentation part      377.7598157 magnetization 

 Broyden mixing:
  rms(total) = 0.31199E-03    rms(broyden)= 0.10664E-05
  rms(prec ) = 0.13216E-05
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6087
  3.7711  3.1840  2.5973  2.3380  1.7689  1.7689  1.7920  1.2951  1.2951  1.0897
  1.0897  0.9736  0.9736  0.9899  0.9310  0.7454  0.7454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4248.61639993
  Ewald energy   TEWEN  =    -59514.54403197
  -Hartree energ DENC   =    -37722.93928067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3382.98782163
  PAW double counting   =     76382.19809404   -94929.14740075
  entropy T*S    EENTRO =        -0.00722651
  eigenvalues    EBANDS =     -9940.84480725
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.20084722 eV

  energy without entropy =     -215.19362071  energy(sigma->0) =     -215.19904059


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




----------------------------------------- Iteration    1(  23)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0425
    SETDIJ:  cpu time    0.0480: real time    0.0460
     EDDAV:  cpu time    6.8044: real time    6.8258
       DOS:  cpu time    0.0040: real time    0.0031
    CHARGE:  cpu time    0.3480: real time    0.3493
    MIXING:  cpu time    0.0000: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time    7.2485: real time    7.2728

 eigenvalue-minimisations  :  4976
 total energy-change (2. order) :-0.1193257E-08  (-0.5717503E-10)
 number of electron     708.0000007 magnetization 
 augmentation part      377.7598150 magnetization 

 Broyden mixing:
  rms(total) = 0.31199E-03    rms(broyden)= 0.79713E-06
  rms(prec ) = 0.90234E-06
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6438
  3.7731  3.2841  2.6829  2.3915  2.3915  1.6367  1.6367  1.4859  1.4859  1.1656
  1.0592  1.0592  1.0095  1.0095  0.9502  0.8484  0.8593  0.8593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4248.61639993
  Ewald energy   TEWEN  =    -59514.54403197
  -Hartree energ DENC   =    -37722.93938271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3382.98782650
  PAW double counting   =     76382.19824128   -94929.14770078
  entropy T*S    EENTRO =        -0.00722651
  eigenvalues    EBANDS =     -9940.84455729
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.20084722 eV

  energy without entropy =     -215.19362071  energy(sigma->0) =     -215.19904059


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




----------------------------------------- Iteration    1(  24)  ---------------------------------------


    POTLOK:  cpu time    0.0880: real time    0.0909
    SETDIJ:  cpu time    0.0480: real time    0.0465
     EDDAV:  cpu time    6.7924: real time    6.8089
       DOS:  cpu time    0.0000: real time    0.0032
    CHARGE:  cpu time    0.3520: real time    0.3505
    MIXING:  cpu time    0.0000: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    7.2845: real time    7.3056

 eigenvalue-minimisations  :  4960
 total energy-change (2. order) : 0.1135049E-08  (-0.2054261E-10)
 number of electron     708.0000007 magnetization 
 augmentation part      377.7598153 magnetization 

 Broyden mixing:
  rms(total) = 0.31198E-03    rms(broyden)= 0.71454E-06
  rms(prec ) = 0.83366E-06
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6264
  3.7723  3.2645  2.7954  2.4751  1.9965  1.9965  1.7400  1.7400  1.3351  1.3351
  1.0731  1.0731  1.0083  1.0083  0.9678  0.9678  0.8060  0.8060  0.7401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4248.61639993
  Ewald energy   TEWEN  =    -59514.54403197
  -Hartree energ DENC   =    -37722.93944712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3382.98782931
  PAW double counting   =     76382.19807273   -94929.14760937
  entropy T*S    EENTRO =        -0.00722651
  eigenvalues    EBANDS =     -9940.84441854
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.20084722 eV

  energy without entropy =     -215.19362071  energy(sigma->0) =     -215.19904059


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




----------------------------------------- Iteration    1(  25)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0427
    SETDIJ:  cpu time    0.0480: real time    0.0469
     EDDAV:  cpu time    6.8564: real time    6.8770
       DOS:  cpu time    0.0040: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    6.9524: real time    6.9735

 eigenvalue-minimisations  :  4920
 total energy-change (2. order) : 0.4802132E-09  (-0.1294670E-10)
 number of electron     708.0000007 magnetization 
 augmentation part      377.7598153 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4248.61639993
  Ewald energy   TEWEN  =    -59514.54403197
  -Hartree energ DENC   =    -37722.93946652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3382.98783046
  PAW double counting   =     76382.19795100   -94929.14751238
  entropy T*S    EENTRO =        -0.00722652
  eigenvalues    EBANDS =     -9940.84437556
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.20084722 eV

  energy without entropy =     -215.19362070  energy(sigma->0) =     -215.19904059


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




 average (electrostatic) potential at core
  the test charge radii are     1.2192  1.0314  0.9911
  (the norm of the test charge is              1.0000)
       1 -38.3031       2 -38.3031       3 -38.7241       4 -38.7241       5 -38.7241
       6 -38.7241       7 -38.7241       8 -38.7241       9 -30.7966      10 -30.8323
      11 -30.8323      12 -30.8323      13 -30.8323      14 -30.7966      15 -30.8323
      16 -30.8323      17 -30.7966      18 -30.8323      19 -30.8323      20 -30.8323
      21 -30.8323      22 -30.7966      23 -30.8323      24 -30.8323      25 -32.4525
      26 -32.4525      27 -32.4525      28 -32.4525      29 -32.4525      30 -32.4525
      31 -32.1294      32 -32.0991      33 -32.0991      34 -32.1294      35 -32.1294
      36 -32.0991      37 -32.0991      38 -32.1294      39 -32.1294      40 -32.0991
      41 -32.0991      42 -32.1294      43 -32.0991      44 -32.1294      45 -32.1294
      46 -32.0991      47 -32.0991      48 -32.1294      49 -32.1294      50 -32.0991
      51 -32.1294      52 -32.0991      53 -32.0991      54 -32.1294
 
 
 
 E-fermi :   2.3830     XC(G=0):  -9.3289     alpha+bet : -8.1276


 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -26.3391      2.00000
      2     -26.3389      2.00000
      3     -26.3389      2.00000
      4     -26.3387      2.00000
      5     -26.3387      2.00000
      6     -26.3387      2.00000
      7     -25.9347      2.00000
      8     -25.9347      2.00000
      9     -22.3631      2.00000
     10     -22.3631      2.00000
     11     -22.3631      2.00000
     12     -22.3620      2.00000
     13     -22.3620      2.00000
     14     -22.3620      2.00000
     15     -22.3611      2.00000
     16     -22.3611      2.00000
     17     -22.3611      2.00000
     18     -22.3603      2.00000
     19     -22.3603      2.00000
     20     -22.3603      2.00000
     21     -22.3572      2.00000
     22     -22.3571      2.00000
     23     -22.3571      2.00000
     24     -22.3566      2.00000
     25     -22.3565      2.00000
     26     -22.3565      2.00000
     27     -22.3409      2.00000
     28     -22.3409      2.00000
     29     -22.3409      2.00000
     30     -22.3403      2.00000
     31     -22.3403      2.00000
     32     -22.3403      2.00000
     33     -22.3363      2.00000
     34     -22.3363      2.00000
     35     -22.3363      2.00000
     36     -22.3359      2.00000
     37     -22.3359      2.00000
     38     -22.3359      2.00000
     39     -22.0965      2.00000
     40     -22.0964      2.00000
     41     -22.0964      2.00000
     42     -22.0964      2.00000
     43     -22.0963      2.00000
     44     -22.0963      2.00000
     45     -22.0963      2.00000
     46     -22.0961      2.00000
     47     -22.0961      2.00000
     48     -22.0940      2.00000
     49     -22.0938      2.00000
     50     -22.0938      2.00000
     51     -22.0662      2.00000
     52     -22.0662      2.00000
     53     -22.0660      2.00000
     54     -22.0597      2.00000
     55     -22.0597      2.00000
     56     -22.0596      2.00000
     57     -22.0554      2.00000
     58     -22.0554      2.00000
     59     -22.0552      2.00000
     60     -22.0541      2.00000
     61     -22.0541      2.00000
     62     -22.0539      2.00000
     63     -22.0292      2.00000
     64     -22.0292      2.00000
     65     -22.0290      2.00000
     66     -22.0286      2.00000
     67     -22.0286      2.00000
     68     -22.0285      2.00000
     69     -22.0283      2.00000
     70     -22.0283      2.00000
     71     -22.0280      2.00000
     72     -22.0280      2.00000
     73     -22.0280      2.00000
     74     -22.0277      2.00000
     75     -22.0126      2.00000
     76     -22.0121      2.00000
     77     -22.0121      2.00000
     78     -22.0116      2.00000
     79     -22.0116      2.00000
     80     -22.0111      2.00000
     81     -22.0111      2.00000
     82     -22.0108      2.00000
     83     -22.0108      2.00000
     84     -22.0107      2.00000
     85     -22.0105      2.00000
     86     -22.0104      2.00000
     87     -22.0104      2.00000
     88     -22.0103      2.00000
     89     -22.0103      2.00000
     90     -22.0043      2.00000
     91     -22.0042      2.00000
     92     -22.0042      2.00000
     93     -22.0031      2.00000
     94     -22.0027      2.00000
     95     -22.0027      2.00000
     96     -22.0011      2.00000
     97     -22.0011      2.00000
     98     -22.0010      2.00000
     99     -22.0005      2.00000
    100     -22.0005      2.00000
    101     -22.0004      2.00000
    102     -21.9989      2.00000
    103     -21.9987      2.00000
    104     -21.9987      2.00000
    105     -21.9983      2.00000
    106     -21.9980      2.00000
    107     -21.9980      2.00000
    108     -21.9960      2.00000
    109     -21.9960      2.00000
    110     -21.9959      2.00000
    111     -21.9873      2.00000
    112     -21.9866      2.00000
    113     -21.9866      2.00000
    114     -21.9866      2.00000
    115     -21.9863      2.00000
    116     -21.9863      2.00000
    117     -21.9861      2.00000
    118     -21.9861      2.00000
    119     -21.9857      2.00000
    120     -21.9857      2.00000
    121     -21.9857      2.00000
    122     -21.9855      2.00000
    123     -21.9834      2.00000
    124     -21.9834      2.00000
    125     -21.9831      2.00000
    126     -21.9827      2.00000
    127     -21.9827      2.00000
    128     -21.9826      2.00000
    129     -21.9825      2.00000
    130     -21.9825      2.00000
    131     -21.9825      2.00000
    132     -21.9821      2.00000
    133     -21.9819      2.00000
    134     -21.9819      2.00000
    135     -21.9790      2.00000
    136     -21.9790      2.00000
    137     -21.9790      2.00000
    138     -21.9784      2.00000
    139     -21.9784      2.00000
    140     -21.9783      2.00000
    141     -21.9781      2.00000
    142     -21.9781      2.00000
    143     -21.9781      2.00000
    144     -21.9781      2.00000
    145     -21.9781      2.00000
    146     -21.9780      2.00000
    147     -21.9646      2.00000
    148     -21.9646      2.00000
    149     -21.9645      2.00000
    150     -21.9645      2.00000
    151     -21.9645      2.00000
    152     -21.9645      2.00000
    153     -21.9642      2.00000
    154     -21.9642      2.00000
    155     -21.9642      2.00000
    156     -21.9637      2.00000
    157     -21.9635      2.00000
    158     -21.9635      2.00000
    159     -12.3740      2.00000
    160     -12.3740      2.00000
    161     -12.3689      2.00000
    162     -12.3674      2.00000
    163     -12.3661      2.00000
    164     -12.3661      2.00000
    165     -12.3537      2.00000
    166     -12.3530      2.00000
    167     -12.2932      2.00000
    168     -12.2928      2.00000
    169     -12.2928      2.00000
    170     -12.2894      2.00000
    171     -12.2894      2.00000
    172     -12.2857      2.00000
    173     -12.2641      2.00000
    174     -12.2620      2.00000
    175     -12.2620      2.00000
    176     -12.2612      2.00000
    177     -12.2612      2.00000
    178     -12.2602      2.00000
    179     -12.2321      2.00000
    180     -12.2321      2.00000
    181     -12.2317      2.00000
    182     -12.2317      2.00000
    183     -12.2232      2.00000
    184     -12.2232      2.00000
    185     -12.2210      2.00000
    186     -12.2193      2.00000
    187     -12.2193      2.00000
    188     -12.2184      2.00000
    189     -12.2159      2.00000
    190     -12.2149      2.00000
    191     -12.2149      2.00000
    192     -12.2141      2.00000
    193     -12.2141      2.00000
    194     -12.2136      2.00000
    195     -12.2106      2.00000
    196     -12.2099      2.00000
    197     -12.2099      2.00000
    198     -12.2041      2.00000
    199     -12.2041      2.00000
    200     -12.2006      2.00000
    201     -12.1970      2.00000
    202     -12.1945      2.00000
    203     -12.1945      2.00000
    204     -12.1938      2.00000
    205     -12.1933      2.00000
    206     -12.1933      2.00000
    207     -12.1779      2.00000
    208     -12.1779      2.00000
    209     -12.1778      2.00000
    210     -12.1778      2.00000
    211     -12.1579      2.00000
    212     -12.1579      2.00000
    213     -12.1577      2.00000
    214     -12.1577      2.00000
    215     -12.1170      2.00000
    216     -12.1170      2.00000
    217     -12.1151      2.00000
    218     -12.1144      2.00000
    219     -12.1144      2.00000
    220     -12.1132      2.00000
    221     -12.1118      2.00000
    222     -12.1081      2.00000
    223     -12.1081      2.00000
    224     -12.1067      2.00000
    225     -12.1067      2.00000
    226     -12.1051      2.00000
    227     -12.0685      2.00000
    228     -12.0685      2.00000
    229     -12.0655      2.00000
    230     -12.0597      2.00000
    231     -12.0597      2.00000
    232     -12.0592      2.00000
    233     -12.0592      2.00000
    234     -12.0557      2.00000
    235     -12.0557      2.00000
    236     -12.0554      2.00000
    237     -11.9936      2.00000
    238     -11.9918      2.00000
    239     -11.6582      2.00000
    240     -11.6582      2.00000
    241     -11.6491      2.00000
    242     -11.6459      2.00000
    243     -11.6459      2.00000
    244     -11.6364      2.00000
    245     -11.6364      2.00000
    246     -11.6363      2.00000
    247     -11.6267      2.00000
    248     -11.6267      2.00000
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    419       6.1892      0.00000
    420       6.1982      0.00000
    421       6.2103      0.00000
    422       6.2909      0.00000
    423       6.3103      0.00000
    424       6.3189      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -26.3390      2.00000
      2     -26.3389      2.00000
      3     -26.3388      2.00000
      4     -26.3388      2.00000
      5     -26.3387      2.00000
      6     -26.3387      2.00000
      7     -25.9347      2.00000
      8     -25.9347      2.00000
      9     -22.3631      2.00000
     10     -22.3631      2.00000
     11     -22.3628      2.00000
     12     -22.3624      2.00000
     13     -22.3620      2.00000
     14     -22.3620      2.00000
     15     -22.3611      2.00000
     16     -22.3611      2.00000
     17     -22.3609      2.00000
     18     -22.3605      2.00000
     19     -22.3603      2.00000
     20     -22.3603      2.00000
     21     -22.3572      2.00000
     22     -22.3571      2.00000
     23     -22.3570      2.00000
     24     -22.3567      2.00000
     25     -22.3566      2.00000
     26     -22.3565      2.00000
     27     -22.3409      2.00000
     28     -22.3409      2.00000
     29     -22.3407      2.00000
     30     -22.3405      2.00000
     31     -22.3403      2.00000
     32     -22.3403      2.00000
     33     -22.3363      2.00000
     34     -22.3363      2.00000
     35     -22.3362      2.00000
     36     -22.3360      2.00000
     37     -22.3359      2.00000
     38     -22.3359      2.00000
     39     -22.0966      2.00000
     40     -22.0964      2.00000
     41     -22.0964      2.00000
     42     -22.0964      2.00000
     43     -22.0963      2.00000
     44     -22.0963      2.00000
     45     -22.0963      2.00000
     46     -22.0962      2.00000
     47     -22.0955      2.00000
     48     -22.0946      2.00000
     49     -22.0939      2.00000
     50     -22.0939      2.00000
     51     -22.0662      2.00000
     52     -22.0661      2.00000
     53     -22.0639      2.00000
     54     -22.0611      2.00000
     55     -22.0597      2.00000
     56     -22.0596      2.00000
     57     -22.0555      2.00000
     58     -22.0554      2.00000
     59     -22.0554      2.00000
     60     -22.0551      2.00000
     61     -22.0541      2.00000
     62     -22.0540      2.00000
     63     -22.0291      2.00000
     64     -22.0291      2.00000
     65     -22.0289      2.00000
     66     -22.0285      2.00000
     67     -22.0285      2.00000
     68     -22.0285      2.00000
     69     -22.0284      2.00000
     70     -22.0282      2.00000
     71     -22.0282      2.00000
     72     -22.0281      2.00000
     73     -22.0280      2.00000
     74     -22.0278      2.00000
     75     -22.0124      2.00000
     76     -22.0123      2.00000
     77     -22.0119      2.00000
     78     -22.0116      2.00000
     79     -22.0112      2.00000
     80     -22.0111      2.00000
     81     -22.0109      2.00000
     82     -22.0109      2.00000
     83     -22.0107      2.00000
     84     -22.0107      2.00000
     85     -22.0105      2.00000
     86     -22.0104      2.00000
     87     -22.0102      2.00000
     88     -22.0102      2.00000
     89     -22.0087      2.00000
     90     -22.0060      2.00000
     91     -22.0044      2.00000
     92     -22.0041      2.00000
     93     -22.0029      2.00000
     94     -22.0029      2.00000
     95     -22.0020      2.00000
     96     -22.0015      2.00000
     97     -22.0011      2.00000
     98     -22.0010      2.00000
     99     -22.0007      2.00000
    100     -22.0004      2.00000
    101     -21.9998      2.00000
    102     -21.9992      2.00000
    103     -21.9987      2.00000
    104     -21.9986      2.00000
    105     -21.9983      2.00000
    106     -21.9980      2.00000
    107     -21.9977      2.00000
    108     -21.9968      2.00000
    109     -21.9960      2.00000
    110     -21.9960      2.00000
    111     -21.9871      2.00000
    112     -21.9870      2.00000
    113     -21.9866      2.00000
    114     -21.9865      2.00000
    115     -21.9864      2.00000
    116     -21.9863      2.00000
    117     -21.9860      2.00000
    118     -21.9859      2.00000
    119     -21.9858      2.00000
    120     -21.9857      2.00000
    121     -21.9856      2.00000
    122     -21.9856      2.00000
    123     -21.9833      2.00000
    124     -21.9833      2.00000
    125     -21.9831      2.00000
    126     -21.9828      2.00000
    127     -21.9827      2.00000
    128     -21.9827      2.00000
    129     -21.9825      2.00000
    130     -21.9824      2.00000
    131     -21.9823      2.00000
    132     -21.9821      2.00000
    133     -21.9819      2.00000
    134     -21.9819      2.00000
    135     -21.9790      2.00000
    136     -21.9790      2.00000
    137     -21.9788      2.00000
    138     -21.9784      2.00000
    139     -21.9784      2.00000
    140     -21.9784      2.00000
    141     -21.9782      2.00000
    142     -21.9781      2.00000
    143     -21.9781      2.00000
    144     -21.9781      2.00000
    145     -21.9780      2.00000
    146     -21.9780      2.00000
    147     -21.9646      2.00000
    148     -21.9646      2.00000
    149     -21.9645      2.00000
    150     -21.9645      2.00000
    151     -21.9645      2.00000
    152     -21.9644      2.00000
    153     -21.9642      2.00000
    154     -21.9641      2.00000
    155     -21.9640      2.00000
    156     -21.9638      2.00000
    157     -21.9636      2.00000
    158     -21.9635      2.00000
    159     -12.3719      2.00000
    160     -12.3717      2.00000
    161     -12.3711      2.00000
    162     -12.3685      2.00000
    163     -12.3667      2.00000
    164     -12.3666      2.00000
    165     -12.3551      2.00000
    166     -12.3518      2.00000
    167     -12.2933      2.00000
    168     -12.2930      2.00000
    169     -12.2918      2.00000
    170     -12.2906      2.00000
    171     -12.2884      2.00000
    172     -12.2870      2.00000
    173     -12.2634      2.00000
    174     -12.2622      2.00000
    175     -12.2620      2.00000
    176     -12.2612      2.00000
    177     -12.2608      2.00000
    178     -12.2603      2.00000
    179     -12.2329      2.00000
    180     -12.2325      2.00000
    181     -12.2322      2.00000
    182     -12.2315      2.00000
    183     -12.2222      2.00000
    184     -12.2219      2.00000
    185     -12.2210      2.00000
    186     -12.2208      2.00000
    187     -12.2190      2.00000
    188     -12.2181      2.00000
    189     -12.2169      2.00000
    190     -12.2157      2.00000
    191     -12.2157      2.00000
    192     -12.2145      2.00000
    193     -12.2141      2.00000
    194     -12.2132      2.00000
    195     -12.2106      2.00000
    196     -12.2093      2.00000
    197     -12.2066      2.00000
    198     -12.2050      2.00000
    199     -12.2038      2.00000
    200     -12.2004      2.00000
    201     -12.1968      2.00000
    202     -12.1950      2.00000
    203     -12.1945      2.00000
    204     -12.1943      2.00000
    205     -12.1940      2.00000
    206     -12.1936      2.00000
    207     -12.1779      2.00000
    208     -12.1778      2.00000
    209     -12.1776      2.00000
    210     -12.1775      2.00000
    211     -12.1580      2.00000
    212     -12.1579      2.00000
    213     -12.1579      2.00000
    214     -12.1578      2.00000
    215     -12.1162      2.00000
    216     -12.1158      2.00000
    217     -12.1155      2.00000
    218     -12.1145      2.00000
    219     -12.1123      2.00000
    220     -12.1123      2.00000
    221     -12.1116      2.00000
    222     -12.1094      2.00000
    223     -12.1086      2.00000
    224     -12.1077      2.00000
    225     -12.1065      2.00000
    226     -12.1063      2.00000
    227     -12.0676      2.00000
    228     -12.0657      2.00000
    229     -12.0649      2.00000
    230     -12.0602      2.00000
    231     -12.0599      2.00000
    232     -12.0597      2.00000
    233     -12.0590      2.00000
    234     -12.0588      2.00000
    235     -12.0563      2.00000
    236     -12.0552      2.00000
    237     -11.9953      2.00000
    238     -11.9902      2.00000
    239     -11.6572      2.00000
    240     -11.6556      2.00000
    241     -11.6493      2.00000
    242     -11.6448      2.00000
    243     -11.6419      2.00000
    244     -11.6394      2.00000
    245     -11.6380      2.00000
    246     -11.6337      2.00000
    247     -11.6318      2.00000
    248     -11.6280      2.00000
    249     -11.6278      2.00000
    250     -11.6168      2.00000
    251     -11.6131      2.00000
    252     -11.6115      2.00000
    253     -11.6110      2.00000
    254     -11.6095      2.00000
    255     -11.6058      2.00000
    256     -11.6058      2.00000
    257     -11.2719      2.00000
    258     -11.2703      2.00000
    259     -11.2649      2.00000
    260     -11.2641      2.00000
    261     -11.2633      2.00000
    262     -11.2630      2.00000
    263      -8.1965      2.00000
    264      -7.9619      2.00000
    265      -7.6521      2.00000
    266      -7.5734      2.00000
    267      -7.4836      2.00000
    268      -7.4135      2.00000
    269      -7.0894      2.00000
    270      -7.0803      2.00000
    271      -6.9289      2.00000
    272      -6.8761      2.00000
    273      -6.8289      2.00000
    274      -6.8255      2.00000
    275      -6.6893      2.00000
    276      -6.5079      2.00000
    277      -6.2267      2.00000
    278      -5.8887      2.00000
    279      -5.8035      2.00000
    280      -5.7650      2.00000
    281      -5.7032      2.00000
    282      -5.6193      2.00000
    283      -5.4058      2.00000
    284      -5.3757      2.00000
    285      -5.2880      2.00000
    286      -5.2585      2.00000
    287      -5.1499      2.00000
    288      -4.8963      2.00000
    289      -4.6271      2.00000
    290      -4.5217      2.00000
    291      -4.0943      2.00000
    292      -4.0762      2.00000
    293      -4.0185      2.00000
    294      -3.6403      2.00000
    295      -3.0880      2.00000
    296      -3.0816      2.00000
    297      -2.8032      2.00000
    298      -2.6315      2.00000
    299      -2.4013      2.00000
    300      -2.3765      2.00000
    301      -2.2822      2.00000
    302      -2.2226      2.00000
    303      -2.1725      2.00000
    304      -2.1659      2.00000
    305      -2.0997      2.00000
    306      -2.0980      2.00000
    307      -2.0009      2.00000
    308      -1.9592      2.00000
    309      -0.7991      2.00000
    310      -0.7662      2.00000
    311      -0.6688      2.00000
    312      -0.6363      2.00000
    313      -0.5830      2.00000
    314      -0.5729      2.00000
    315      -0.3550      2.00000
    316      -0.2641      2.00000
    317      -0.1534      2.00000
    318      -0.0530      2.00000
    319       0.0200      2.00000
    320       0.0311      2.00000
    321       0.0646      2.00000
    322       0.1373      2.00000
    323       0.1823      2.00000
    324       0.2471      2.00000
    325       0.2683      2.00000
    326       0.3118      2.00000
    327       0.3616      2.00000
    328       0.4356      2.00000
    329       0.5009      2.00000
    330       0.5869      2.00000
    331       0.6437      2.00000
    332       0.6983      2.00000
    333       0.7283      2.00000
    334       0.8029      2.00000
    335       0.8810      2.00000
    336       0.9062      2.00000
    337       0.9939      2.00000
    338       1.0108      2.00000
    339       1.0110      2.00000
    340       1.1591      2.00000
    341       1.1949      2.00000
    342       1.2431      2.00000
    343       1.2705      2.00000
    344       1.3517      2.00000
    345       1.3921      2.00000
    346       1.4955      2.00000
    347       1.5312      2.00000
    348       1.5985      2.00000
    349       1.6631      1.99998
    350       1.7388      1.99980
    351       1.9317      1.99236
    352       1.9413      1.99168
    353       2.1104      2.04461
    354       2.2846      1.86878
    355       2.3884      0.94320
    356       2.6612     -0.03960
    357       2.7078     -0.00667
    358       2.8445      0.00689
    359       2.9037      0.00297
    360       2.9614      0.00097
    361       3.0826      0.00004
    362       3.1190      0.00001
    363       3.1391      0.00001
    364       3.2970      0.00000
    365       3.3459      0.00000
    366       3.4262      0.00000
    367       3.4994      0.00000
    368       3.5871      0.00000
    369       3.6651      0.00000
    370       3.7483      0.00000
    371       3.7489      0.00000
    372       3.8119      0.00000
    373       3.9304      0.00000
    374       3.9621      0.00000
    375       4.0869      0.00000
    376       4.1563      0.00000
    377       4.2071      0.00000
    378       4.2101      0.00000
    379       4.3057      0.00000
    380       4.3286      0.00000
    381       4.4135      0.00000
    382       4.4273      0.00000
    383       4.5066      0.00000
    384       4.5150      0.00000
    385       4.5925      0.00000
    386       4.6010      0.00000
    387       4.6960      0.00000
    388       4.7047      0.00000
    389       4.7765      0.00000
    390       4.7908      0.00000
    391       4.8209      0.00000
    392       4.8603      0.00000
    393       4.9687      0.00000
    394       4.9973      0.00000
    395       5.0272      0.00000
    396       5.0483      0.00000
    397       5.0817      0.00000
    398       5.1685      0.00000
    399       5.2203      0.00000
    400       5.3052      0.00000
    401       5.3193      0.00000
    402       5.3874      0.00000
    403       5.4344      0.00000
    404       5.4368      0.00000
    405       5.5025      0.00000
    406       5.5794      0.00000
    407       5.6419      0.00000
    408       5.6455      0.00000
    409       5.7220      0.00000
    410       5.7718      0.00000
    411       5.8008      0.00000
    412       5.8084      0.00000
    413       5.9008      0.00000
    414       5.9393      0.00000
    415       5.9524      0.00000
    416       5.9903      0.00000
    417       6.0099      0.00000
    418       6.0916      0.00000
    419       6.1472      0.00000
    420       6.2118      0.00000
    421       6.2610      0.00000
    422       6.2924      0.00000
    423       6.3621      0.00000
    424       6.4103      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -26.3391      2.00000
      2     -26.3389      2.00000
      3     -26.3389      2.00000
      4     -26.3387      2.00000
      5     -26.3387      2.00000
      6     -26.3387      2.00000
      7     -25.9347      2.00000
      8     -25.9347      2.00000
      9     -22.3631      2.00000
     10     -22.3631      2.00000
     11     -22.3631      2.00000
     12     -22.3620      2.00000
     13     -22.3620      2.00000
     14     -22.3620      2.00000
     15     -22.3611      2.00000
     16     -22.3611      2.00000
     17     -22.3611      2.00000
     18     -22.3603      2.00000
     19     -22.3603      2.00000
     20     -22.3603      2.00000
     21     -22.3572      2.00000
     22     -22.3571      2.00000
     23     -22.3571      2.00000
     24     -22.3566      2.00000
     25     -22.3565      2.00000
     26     -22.3565      2.00000
     27     -22.3409      2.00000
     28     -22.3409      2.00000
     29     -22.3409      2.00000
     30     -22.3403      2.00000
     31     -22.3403      2.00000
     32     -22.3403      2.00000
     33     -22.3363      2.00000
     34     -22.3363      2.00000
     35     -22.3363      2.00000
     36     -22.3359      2.00000
     37     -22.3359      2.00000
     38     -22.3359      2.00000
     39     -22.0966      2.00000
     40     -22.0964      2.00000
     41     -22.0964      2.00000
     42     -22.0964      2.00000
     43     -22.0964      2.00000
     44     -22.0963      2.00000
     45     -22.0963      2.00000
     46     -22.0962      2.00000
     47     -22.0962      2.00000
     48     -22.0940      2.00000
     49     -22.0938      2.00000
     50     -22.0938      2.00000
     51     -22.0662      2.00000
     52     -22.0662      2.00000
     53     -22.0659      2.00000
     54     -22.0597      2.00000
     55     -22.0597      2.00000
     56     -22.0597      2.00000
     57     -22.0554      2.00000
     58     -22.0554      2.00000
     59     -22.0553      2.00000
     60     -22.0542      2.00000
     61     -22.0541      2.00000
     62     -22.0538      2.00000
     63     -22.0292      2.00000
     64     -22.0291      2.00000
     65     -22.0290      2.00000
     66     -22.0285      2.00000
     67     -22.0285      2.00000
     68     -22.0285      2.00000
     69     -22.0282      2.00000
     70     -22.0282      2.00000
     71     -22.0281      2.00000
     72     -22.0280      2.00000
     73     -22.0280      2.00000
     74     -22.0277      2.00000
     75     -22.0126      2.00000
     76     -22.0122      2.00000
     77     -22.0121      2.00000
     78     -22.0116      2.00000
     79     -22.0115      2.00000
     80     -22.0111      2.00000
     81     -22.0110      2.00000
     82     -22.0108      2.00000
     83     -22.0108      2.00000
     84     -22.0107      2.00000
     85     -22.0106      2.00000
     86     -22.0104      2.00000
     87     -22.0103      2.00000
     88     -22.0103      2.00000
     89     -22.0102      2.00000
     90     -22.0044      2.00000
     91     -22.0043      2.00000
     92     -22.0041      2.00000
     93     -22.0029      2.00000
     94     -22.0029      2.00000
     95     -22.0028      2.00000
     96     -22.0011      2.00000
     97     -22.0011      2.00000
     98     -22.0009      2.00000
     99     -22.0007      2.00000
    100     -22.0006      2.00000
    101     -22.0002      2.00000
    102     -21.9990      2.00000
    103     -21.9986      2.00000
    104     -21.9985      2.00000
    105     -21.9982      2.00000
    106     -21.9982      2.00000
    107     -21.9981      2.00000
    108     -21.9960      2.00000
    109     -21.9960      2.00000
    110     -21.9959      2.00000
    111     -21.9873      2.00000
    112     -21.9868      2.00000
    113     -21.9867      2.00000
    114     -21.9865      2.00000
    115     -21.9864      2.00000
    116     -21.9863      2.00000
    117     -21.9860      2.00000
    118     -21.9860      2.00000
    119     -21.9858      2.00000
    120     -21.9857      2.00000
    121     -21.9857      2.00000
    122     -21.9856      2.00000
    123     -21.9834      2.00000
    124     -21.9834      2.00000
    125     -21.9831      2.00000
    126     -21.9827      2.00000
    127     -21.9827      2.00000
    128     -21.9826      2.00000
    129     -21.9826      2.00000
    130     -21.9825      2.00000
    131     -21.9824      2.00000
    132     -21.9821      2.00000
    133     -21.9819      2.00000
    134     -21.9818      2.00000
    135     -21.9790      2.00000
    136     -21.9790      2.00000
    137     -21.9790      2.00000
    138     -21.9784      2.00000
    139     -21.9784      2.00000
    140     -21.9783      2.00000
    141     -21.9781      2.00000
    142     -21.9781      2.00000
    143     -21.9781      2.00000
    144     -21.9781      2.00000
    145     -21.9780      2.00000
    146     -21.9780      2.00000
    147     -21.9646      2.00000
    148     -21.9646      2.00000
    149     -21.9645      2.00000
    150     -21.9645      2.00000
    151     -21.9645      2.00000
    152     -21.9644      2.00000
    153     -21.9642      2.00000
    154     -21.9641      2.00000
    155     -21.9641      2.00000
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    325       0.3396      2.00000
    326       0.4939      2.00000
    327       0.5121      2.00000
    328       0.5321      2.00000
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    332       0.6785      2.00000
    333       0.7637      2.00000
    334       0.7812      2.00000
    335       0.7889      2.00000
    336       0.9011      2.00000
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    338       0.9521      2.00000
    339       0.9804      2.00000
    340       1.1181      2.00000
    341       1.1252      2.00000
    342       1.1476      2.00000
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    344       1.3209      2.00000
    345       1.4098      2.00000
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    348       1.5515      2.00000
    349       1.6568      1.99998
    350       1.7039      1.99992
    351       1.7682      1.99958
    352       1.8886      1.99549
    353       1.9232      1.99299
    354       2.0449      2.00073
    355       2.4757      0.16584
    356       2.5917     -0.09891
    357       2.6909     -0.01643
    358       2.7421      0.00553
    359       2.8776      0.00450
    360       2.9953      0.00045
    361       3.0081      0.00033
    362       3.1508      0.00000
    363       3.1719      0.00000
    364       3.1965      0.00000
    365       3.2877      0.00000
    366       3.3103      0.00000
    367       3.5631      0.00000
    368       3.5785      0.00000
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    370       3.7562      0.00000
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    372       3.8734      0.00000
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    379       4.2648      0.00000
    380       4.4266      0.00000
    381       4.4300      0.00000
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    383       4.5135      0.00000
    384       4.5788      0.00000
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    398       5.2165      0.00000
    399       5.2791      0.00000
    400       5.3145      0.00000
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    402       5.3500      0.00000
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    411       5.7982      0.00000
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    420       6.2173      0.00000
    421       6.2881      0.00000
    422       6.3100      0.00000
    423       6.3290      0.00000
    424       6.4470      0.00000

 k-point     6 :      -0.3750    0.3750    0.1250
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      2     -26.3389      2.00000
      3     -26.3389      2.00000
      4     -26.3388      2.00000
      5     -26.3388      2.00000
      6     -26.3387      2.00000
      7     -25.9347      2.00000
      8     -25.9347      2.00000
      9     -22.3631      2.00000
     10     -22.3628      2.00000
     11     -22.3628      2.00000
     12     -22.3624      2.00000
     13     -22.3624      2.00000
     14     -22.3620      2.00000
     15     -22.3611      2.00000
     16     -22.3609      2.00000
     17     -22.3609      2.00000
     18     -22.3606      2.00000
     19     -22.3605      2.00000
     20     -22.3603      2.00000
     21     -22.3571      2.00000
     22     -22.3570      2.00000
     23     -22.3569      2.00000
     24     -22.3567      2.00000
     25     -22.3567      2.00000
     26     -22.3566      2.00000
     27     -22.3409      2.00000
     28     -22.3407      2.00000
     29     -22.3407      2.00000
     30     -22.3405      2.00000
     31     -22.3404      2.00000
     32     -22.3403      2.00000
     33     -22.3363      2.00000
     34     -22.3362      2.00000
     35     -22.3362      2.00000
     36     -22.3360      2.00000
     37     -22.3360      2.00000
     38     -22.3359      2.00000
     39     -22.0965      2.00000
     40     -22.0965      2.00000
     41     -22.0964      2.00000
     42     -22.0964      2.00000
     43     -22.0963      2.00000
     44     -22.0963      2.00000
     45     -22.0962      2.00000
     46     -22.0956      2.00000
     47     -22.0955      2.00000
     48     -22.0946      2.00000
     49     -22.0945      2.00000
     50     -22.0939      2.00000
     51     -22.0662      2.00000
     52     -22.0640      2.00000
     53     -22.0639      2.00000
     54     -22.0611      2.00000
     55     -22.0610      2.00000
     56     -22.0596      2.00000
     57     -22.0556      2.00000
     58     -22.0555      2.00000
     59     -22.0554      2.00000
     60     -22.0553      2.00000
     61     -22.0550      2.00000
     62     -22.0541      2.00000
     63     -22.0291      2.00000
     64     -22.0289      2.00000
     65     -22.0288      2.00000
     66     -22.0285      2.00000
     67     -22.0285      2.00000
     68     -22.0285      2.00000
     69     -22.0285      2.00000
     70     -22.0284      2.00000
     71     -22.0282      2.00000
     72     -22.0281      2.00000
     73     -22.0281      2.00000
     74     -22.0279      2.00000
     75     -22.0123      2.00000
     76     -22.0119      2.00000
     77     -22.0118      2.00000
     78     -22.0116      2.00000
     79     -22.0112      2.00000
     80     -22.0111      2.00000
     81     -22.0110      2.00000
     82     -22.0108      2.00000
     83     -22.0107      2.00000
     84     -22.0105      2.00000
     85     -22.0104      2.00000
     86     -22.0103      2.00000
     87     -22.0102      2.00000
     88     -22.0088      2.00000
     89     -22.0087      2.00000
     90     -22.0061      2.00000
     91     -22.0060      2.00000
     92     -22.0042      2.00000
     93     -22.0029      2.00000
     94     -22.0021      2.00000
     95     -22.0020      2.00000
     96     -22.0015      2.00000
     97     -22.0014      2.00000
     98     -22.0011      2.00000
     99     -22.0007      2.00000
    100     -22.0001      2.00000
    101     -21.9997      2.00000
    102     -21.9993      2.00000
    103     -21.9990      2.00000
    104     -21.9987      2.00000
    105     -21.9982      2.00000
    106     -21.9977      2.00000
    107     -21.9976      2.00000
    108     -21.9968      2.00000
    109     -21.9968      2.00000
    110     -21.9960      2.00000
    111     -21.9870      2.00000
    112     -21.9870      2.00000
    113     -21.9867      2.00000
    114     -21.9866      2.00000
    115     -21.9864      2.00000
    116     -21.9863      2.00000
    117     -21.9860      2.00000
    118     -21.9859      2.00000
    119     -21.9858      2.00000
    120     -21.9857      2.00000
    121     -21.9856      2.00000
    122     -21.9856      2.00000
    123     -21.9833      2.00000
    124     -21.9831      2.00000
    125     -21.9831      2.00000
    126     -21.9828      2.00000
    127     -21.9828      2.00000
    128     -21.9827      2.00000
    129     -21.9825      2.00000
    130     -21.9823      2.00000
    131     -21.9823      2.00000
    132     -21.9821      2.00000
    133     -21.9820      2.00000
    134     -21.9819      2.00000
    135     -21.9790      2.00000
    136     -21.9788      2.00000
    137     -21.9787      2.00000
    138     -21.9784      2.00000
    139     -21.9784      2.00000
    140     -21.9784      2.00000
    141     -21.9782      2.00000
    142     -21.9782      2.00000
    143     -21.9781      2.00000
    144     -21.9781      2.00000
    145     -21.9781      2.00000
    146     -21.9780      2.00000
    147     -21.9646      2.00000
    148     -21.9646      2.00000
    149     -21.9645      2.00000
    150     -21.9645      2.00000
    151     -21.9645      2.00000
    152     -21.9644      2.00000
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    154     -21.9640      2.00000
    155     -21.9640      2.00000
    156     -21.9638      2.00000
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    158     -21.9636      2.00000
    159     -12.3732      2.00000
    160     -12.3721      2.00000
    161     -12.3690      2.00000
    162     -12.3685      2.00000
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    164     -12.3663      2.00000
    165     -12.3555      2.00000
    166     -12.3519      2.00000
    167     -12.2929      2.00000
    168     -12.2928      2.00000
    169     -12.2913      2.00000
    170     -12.2909      2.00000
    171     -12.2887      2.00000
    172     -12.2882      2.00000
    173     -12.2628      2.00000
    174     -12.2623      2.00000
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    176     -12.2614      2.00000
    177     -12.2611      2.00000
    178     -12.2601      2.00000
    179     -12.2332      2.00000
    180     -12.2329      2.00000
    181     -12.2326      2.00000
    182     -12.2318      2.00000
    183     -12.2213      2.00000
    184     -12.2210      2.00000
    185     -12.2207      2.00000
    186     -12.2204      2.00000
    187     -12.2190      2.00000
    188     -12.2181      2.00000
    189     -12.2174      2.00000
    190     -12.2173      2.00000
    191     -12.2155      2.00000
    192     -12.2153      2.00000
    193     -12.2148      2.00000
    194     -12.2136      2.00000
    195     -12.2096      2.00000
    196     -12.2076      2.00000
    197     -12.2052      2.00000
    198     -12.2047      2.00000
    199     -12.2039      2.00000
    200     -12.2008      2.00000
    201     -12.1965      2.00000
    202     -12.1952      2.00000
    203     -12.1949      2.00000
    204     -12.1948      2.00000
    205     -12.1945      2.00000
    206     -12.1939      2.00000
    207     -12.1778      2.00000
    208     -12.1776      2.00000
    209     -12.1775      2.00000
    210     -12.1774      2.00000
    211     -12.1580      2.00000
    212     -12.1580      2.00000
    213     -12.1579      2.00000
    214     -12.1579      2.00000
    215     -12.1152      2.00000
    216     -12.1151      2.00000
    217     -12.1147      2.00000
    218     -12.1128      2.00000
    219     -12.1124      2.00000
    220     -12.1119      2.00000
    221     -12.1114      2.00000
    222     -12.1099      2.00000
    223     -12.1091      2.00000
    224     -12.1089      2.00000
    225     -12.1077      2.00000
    226     -12.1065      2.00000
    227     -12.0683      2.00000
    228     -12.0652      2.00000
    229     -12.0628      2.00000
    230     -12.0600      2.00000
    231     -12.0600      2.00000
    232     -12.0598      2.00000
    233     -12.0591      2.00000
    234     -12.0587      2.00000
    235     -12.0581      2.00000
    236     -12.0555      2.00000
    237     -11.9955      2.00000
    238     -11.9903      2.00000
    239     -11.6579      2.00000
    240     -11.6509      2.00000
    241     -11.6469      2.00000
    242     -11.6436      2.00000
    243     -11.6428      2.00000
    244     -11.6418      2.00000
    245     -11.6363      2.00000
    246     -11.6343      2.00000
    247     -11.6313      2.00000
    248     -11.6308      2.00000
    249     -11.6276      2.00000
    250     -11.6188      2.00000
    251     -11.6137      2.00000
    252     -11.6123      2.00000
    253     -11.6111      2.00000
    254     -11.6096      2.00000
    255     -11.6068      2.00000
    256     -11.6047      2.00000
    257     -11.2721      2.00000
    258     -11.2705      2.00000
    259     -11.2659      2.00000
    260     -11.2647      2.00000
    261     -11.2626      2.00000
    262     -11.2624      2.00000
    263      -8.0779      2.00000
    264      -7.8708      2.00000
    265      -7.8353      2.00000
    266      -7.6747      2.00000
    267      -7.5427      2.00000
    268      -7.4048      2.00000
    269      -7.2102      2.00000
    270      -7.1547      2.00000
    271      -6.8819      2.00000
    272      -6.8466      2.00000
    273      -6.7585      2.00000
    274      -6.6199      2.00000
    275      -6.6121      2.00000
    276      -6.4105      2.00000
    277      -6.2014      2.00000
    278      -5.9281      2.00000
    279      -5.8942      2.00000
    280      -5.8602      2.00000
    281      -5.7558      2.00000
    282      -5.5269      2.00000
    283      -5.5182      2.00000
    284      -5.3839      2.00000
    285      -5.2828      2.00000
    286      -5.2585      2.00000
    287      -4.9928      2.00000
    288      -4.8445      2.00000
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    291      -4.3656      2.00000
    292      -3.8961      2.00000
    293      -3.8000      2.00000
    294      -3.7358      2.00000
    295      -3.0724      2.00000
    296      -2.9730      2.00000
    297      -2.7649      2.00000
    298      -2.6108      2.00000
    299      -2.5479      2.00000
    300      -2.3976      2.00000
    301      -2.3159      2.00000
    302      -2.2173      2.00000
    303      -2.2002      2.00000
    304      -2.1675      2.00000
    305      -2.0774      2.00000
    306      -2.0556      2.00000
    307      -2.0390      2.00000
    308      -1.9925      2.00000
    309      -0.8494      2.00000
    310      -0.8264      2.00000
    311      -0.6873      2.00000
    312      -0.6791      2.00000
    313      -0.5984      2.00000
    314      -0.5766      2.00000
    315      -0.2273      2.00000
    316      -0.2000      2.00000
    317      -0.0973      2.00000
    318      -0.0487      2.00000
    319       0.0783      2.00000
    320       0.1249      2.00000
    321       0.1575      2.00000
    322       0.1898      2.00000
    323       0.2140      2.00000
    324       0.2744      2.00000
    325       0.3942      2.00000
    326       0.4510      2.00000
    327       0.4747      2.00000
    328       0.4820      2.00000
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    331       0.6025      2.00000
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    333       0.7304      2.00000
    334       0.7502      2.00000
    335       0.7802      2.00000
    336       0.9089      2.00000
    337       0.9718      2.00000
    338       0.9906      2.00000
    339       1.0675      2.00000
    340       1.1173      2.00000
    341       1.1866      2.00000
    342       1.2341      2.00000
    343       1.2641      2.00000
    344       1.3095      2.00000
    345       1.3778      2.00000
    346       1.4395      2.00000
    347       1.4698      2.00000
    348       1.5350      2.00000
    349       1.6485      1.99999
    350       1.6718      1.99997
    351       1.7575      1.99968
    352       1.8221      1.99860
    353       1.9890      1.99030
    354       2.0472      2.00164
    355       2.4760      0.16426
    356       2.5375     -0.07364
    357       2.7442      0.00598
    358       2.8000      0.00964
    359       2.9316      0.00179
    360       2.9876      0.00054
    361       3.0258      0.00021
    362       3.0817      0.00004
    363       3.1357      0.00001
    364       3.1963      0.00000
    365       3.2532      0.00000
    366       3.4452      0.00000
    367       3.4543      0.00000
    368       3.6149      0.00000
    369       3.6852      0.00000
    370       3.7531      0.00000
    371       3.8176      0.00000
    372       3.8431      0.00000
    373       3.9517      0.00000
    374       4.0019      0.00000
    375       4.0499      0.00000
    376       4.0689      0.00000
    377       4.1764      0.00000
    378       4.2179      0.00000
    379       4.2591      0.00000
    380       4.3468      0.00000
    381       4.3607      0.00000
    382       4.4115      0.00000
    383       4.4844      0.00000
    384       4.5164      0.00000
    385       4.5750      0.00000
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    398       5.2385      0.00000
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    400       5.2996      0.00000
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    424       6.4669      0.00000

 k-point     7 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -26.3390      2.00000
      2     -26.3389      2.00000
      3     -26.3388      2.00000
      4     -26.3388      2.00000
      5     -26.3387      2.00000
      6     -26.3387      2.00000
      7     -25.9347      2.00000
      8     -25.9347      2.00000
      9     -22.3631      2.00000
     10     -22.3631      2.00000
     11     -22.3628      2.00000
     12     -22.3624      2.00000
     13     -22.3620      2.00000
     14     -22.3620      2.00000
     15     -22.3611      2.00000
     16     -22.3611      2.00000
     17     -22.3609      2.00000
     18     -22.3605      2.00000
     19     -22.3603      2.00000
     20     -22.3603      2.00000
     21     -22.3571      2.00000
     22     -22.3571      2.00000
     23     -22.3570      2.00000
     24     -22.3567      2.00000
     25     -22.3566      2.00000
     26     -22.3565      2.00000
     27     -22.3409      2.00000
     28     -22.3409      2.00000
     29     -22.3407      2.00000
     30     -22.3405      2.00000
     31     -22.3403      2.00000
     32     -22.3403      2.00000
     33     -22.3363      2.00000
     34     -22.3363      2.00000
     35     -22.3362      2.00000
     36     -22.3360      2.00000
     37     -22.3359      2.00000
     38     -22.3359      2.00000
     39     -22.0965      2.00000
     40     -22.0965      2.00000
     41     -22.0964      2.00000
     42     -22.0964      2.00000
     43     -22.0963      2.00000
     44     -22.0963      2.00000
     45     -22.0962      2.00000
     46     -22.0962      2.00000
     47     -22.0955      2.00000
     48     -22.0946      2.00000
     49     -22.0939      2.00000
     50     -22.0939      2.00000
     51     -22.0662      2.00000
     52     -22.0661      2.00000
     53     -22.0640      2.00000
     54     -22.0611      2.00000
     55     -22.0597      2.00000
     56     -22.0597      2.00000
     57     -22.0555      2.00000
     58     -22.0554      2.00000
     59     -22.0553      2.00000
     60     -22.0552      2.00000
     61     -22.0541      2.00000
     62     -22.0540      2.00000
     63     -22.0291      2.00000
     64     -22.0291      2.00000
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    402       5.4823      0.00000
    403       5.6286      0.00000
    404       5.6286      0.00000
    405       5.6536      0.00000
    406       5.7291      0.00000
    407       5.7579      0.00000
    408       5.7579      0.00000
    409       5.7978      0.00000
    410       5.8447      0.00000
    411       5.8447      0.00000
    412       5.8825      0.00000
    413       5.9291      0.00000
    414       5.9291      0.00000
    415       6.1453      0.00000
    416       6.1467      0.00000
    417       6.1467      0.00000
    418       6.1663      0.00000
    419       6.3008      0.00000
    420       6.3013      0.00000
    421       6.3243      0.00000
    422       6.3813      0.00000
    423       6.3871      0.00000
    424       6.4349      0.00000

 k-point    10 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1     -26.3389      2.00000
      2     -26.3389      2.00000
      3     -26.3388      2.00000
      4     -26.3388      2.00000
      5     -26.3388      2.00000
      6     -26.3388      2.00000
      7     -25.9347      2.00000
      8     -25.9347      2.00000
      9     -22.3628      2.00000
     10     -22.3628      2.00000
     11     -22.3628      2.00000
     12     -22.3624      2.00000
     13     -22.3624      2.00000
     14     -22.3624      2.00000
     15     -22.3609      2.00000
     16     -22.3609      2.00000
     17     -22.3609      2.00000
     18     -22.3606      2.00000
     19     -22.3605      2.00000
     20     -22.3605      2.00000
     21     -22.3570      2.00000
     22     -22.3570      2.00000
     23     -22.3569      2.00000
     24     -22.3567      2.00000
     25     -22.3567      2.00000
     26     -22.3567      2.00000
     27     -22.3407      2.00000
     28     -22.3407      2.00000
     29     -22.3407      2.00000
     30     -22.3405      2.00000
     31     -22.3405      2.00000
     32     -22.3404      2.00000
     33     -22.3362      2.00000
     34     -22.3362      2.00000
     35     -22.3362      2.00000
     36     -22.3360      2.00000
     37     -22.3360      2.00000
     38     -22.3360      2.00000
     39     -22.0966      2.00000
     40     -22.0966      2.00000
     41     -22.0963      2.00000
     42     -22.0963      2.00000
     43     -22.0963      2.00000
     44     -22.0963      2.00000
     45     -22.0956      2.00000
     46     -22.0956      2.00000
     47     -22.0956      2.00000
     48     -22.0946      2.00000
     49     -22.0946      2.00000
     50     -22.0946      2.00000
     51     -22.0640      2.00000
     52     -22.0640      2.00000
     53     -22.0640      2.00000
     54     -22.0611      2.00000
     55     -22.0611      2.00000
     56     -22.0610      2.00000
     57     -22.0556      2.00000
     58     -22.0555      2.00000
     59     -22.0555      2.00000
     60     -22.0553      2.00000
     61     -22.0551      2.00000
     62     -22.0550      2.00000
     63     -22.0289      2.00000
     64     -22.0289      2.00000
     65     -22.0288      2.00000
     66     -22.0286      2.00000
     67     -22.0285      2.00000
     68     -22.0285      2.00000
     69     -22.0284      2.00000
     70     -22.0284      2.00000
     71     -22.0284      2.00000
     72     -22.0282      2.00000
     73     -22.0282      2.00000
     74     -22.0281      2.00000
     75     -22.0119      2.00000
     76     -22.0118      2.00000
     77     -22.0117      2.00000
     78     -22.0114      2.00000
     79     -22.0114      2.00000
     80     -22.0112      2.00000
     81     -22.0109      2.00000
     82     -22.0109      2.00000
     83     -22.0104      2.00000
     84     -22.0104      2.00000
     85     -22.0103      2.00000
     86     -22.0102      2.00000
     87     -22.0088      2.00000
     88     -22.0088      2.00000
     89     -22.0087      2.00000
     90     -22.0062      2.00000
     91     -22.0060      2.00000
     92     -22.0059      2.00000
     93     -22.0021      2.00000
     94     -22.0020      2.00000
     95     -22.0020      2.00000
     96     -22.0015      2.00000
     97     -22.0015      2.00000
     98     -22.0014      2.00000
     99     -22.0002      2.00000
    100     -22.0000      2.00000
    101     -21.9997      2.00000
    102     -21.9992      2.00000
    103     -21.9992      2.00000
    104     -21.9990      2.00000
    105     -21.9978      2.00000
    106     -21.9977      2.00000
    107     -21.9975      2.00000
    108     -21.9968      2.00000
    109     -21.9968      2.00000
    110     -21.9967      2.00000
    111     -21.9870      2.00000
    112     -21.9870      2.00000
    113     -21.9867      2.00000
    114     -21.9867      2.00000
    115     -21.9864      2.00000
    116     -21.9864      2.00000
    117     -21.9860      2.00000
    118     -21.9859      2.00000
    119     -21.9858      2.00000
    120     -21.9858      2.00000
    121     -21.9856      2.00000
    122     -21.9856      2.00000
    123     -21.9831      2.00000
    124     -21.9831      2.00000
    125     -21.9831      2.00000
    126     -21.9829      2.00000
    127     -21.9828      2.00000
    128     -21.9828      2.00000
    129     -21.9824      2.00000
    130     -21.9823      2.00000
    131     -21.9823      2.00000
    132     -21.9822      2.00000
    133     -21.9820      2.00000
    134     -21.9820      2.00000
    135     -21.9788      2.00000
    136     -21.9788      2.00000
    137     -21.9787      2.00000
    138     -21.9784      2.00000
    139     -21.9784      2.00000
    140     -21.9784      2.00000
    141     -21.9782      2.00000
    142     -21.9782      2.00000
    143     -21.9782      2.00000
    144     -21.9781      2.00000
    145     -21.9781      2.00000
    146     -21.9781      2.00000
    147     -21.9646      2.00000
    148     -21.9646      2.00000
    149     -21.9645      2.00000
    150     -21.9645      2.00000
    151     -21.9645      2.00000
    152     -21.9645      2.00000
    153     -21.9640      2.00000
    154     -21.9640      2.00000
    155     -21.9640      2.00000
    156     -21.9638      2.00000
    157     -21.9637      2.00000
    158     -21.9637      2.00000
    159     -12.3723      2.00000
    160     -12.3717      2.00000
    161     -12.3690      2.00000
    162     -12.3684      2.00000
    163     -12.3675      2.00000
    164     -12.3670      2.00000
    165     -12.3546      2.00000
    166     -12.3531      2.00000
    167     -12.2924      2.00000
    168     -12.2918      2.00000
    169     -12.2917      2.00000
    170     -12.2905      2.00000
    171     -12.2899      2.00000
    172     -12.2892      2.00000
    173     -12.2625      2.00000
    174     -12.2623      2.00000
    175     -12.2616      2.00000
    176     -12.2614      2.00000
    177     -12.2608      2.00000
    178     -12.2604      2.00000
    179     -12.2333      2.00000
    180     -12.2331      2.00000
    181     -12.2329      2.00000
    182     -12.2327      2.00000
    183     -12.2205      2.00000
    184     -12.2201      2.00000
    185     -12.2197      2.00000
    186     -12.2197      2.00000
    187     -12.2194      2.00000
    188     -12.2186      2.00000
    189     -12.2176      2.00000
    190     -12.2170      2.00000
    191     -12.2169      2.00000
    192     -12.2162      2.00000
    193     -12.2151      2.00000
    194     -12.2146      2.00000
    195     -12.2076      2.00000
    196     -12.2068      2.00000
    197     -12.2046      2.00000
    198     -12.2043      2.00000
    199     -12.2031      2.00000
    200     -12.2016      2.00000
    201     -12.1963      2.00000
    202     -12.1956      2.00000
    203     -12.1954      2.00000
    204     -12.1952      2.00000
    205     -12.1947      2.00000
    206     -12.1944      2.00000
    207     -12.1775      2.00000
    208     -12.1775      2.00000
    209     -12.1774      2.00000
    210     -12.1774      2.00000
    211     -12.1580      2.00000
    212     -12.1580      2.00000
    213     -12.1580      2.00000
    214     -12.1580      2.00000
    215     -12.1142      2.00000
    216     -12.1133      2.00000
    217     -12.1131      2.00000
    218     -12.1130      2.00000
    219     -12.1120      2.00000
    220     -12.1113      2.00000
    221     -12.1111      2.00000
    222     -12.1106      2.00000
    223     -12.1098      2.00000
    224     -12.1095      2.00000
    225     -12.1088      2.00000
    226     -12.1081      2.00000
    227     -12.0661      2.00000
    228     -12.0650      2.00000
    229     -12.0611      2.00000
    230     -12.0602      2.00000
    231     -12.0599      2.00000
    232     -12.0599      2.00000
    233     -12.0596      2.00000
    234     -12.0593      2.00000
    235     -12.0589      2.00000
    236     -12.0578      2.00000
    237     -11.9940      2.00000
    238     -11.9919      2.00000
    239     -11.6547      2.00000
    240     -11.6513      2.00000
    241     -11.6454      2.00000
    242     -11.6432      2.00000
    243     -11.6414      2.00000
    244     -11.6398      2.00000
    245     -11.6390      2.00000
    246     -11.6345      2.00000
    247     -11.6317      2.00000
    248     -11.6285      2.00000
    249     -11.6284      2.00000
    250     -11.6244      2.00000
    251     -11.6139      2.00000
    252     -11.6124      2.00000
    253     -11.6097      2.00000
    254     -11.6085      2.00000
    255     -11.6074      2.00000
    256     -11.6073      2.00000
    257     -11.2716      2.00000
    258     -11.2710      2.00000
    259     -11.2652      2.00000
    260     -11.2650      2.00000
    261     -11.2630      2.00000
    262     -11.2627      2.00000
    263      -7.9643      2.00000
    264      -7.7856      2.00000
    265      -7.7742      2.00000
    266      -7.6973      2.00000
    267      -7.6225      2.00000
    268      -7.6017      2.00000
    269      -7.4288      2.00000
    270      -7.3571      2.00000
    271      -6.6224      2.00000
    272      -6.6206      2.00000
    273      -6.6069      2.00000
    274      -6.5880      2.00000
    275      -6.4973      2.00000
    276      -6.3131      2.00000
    277      -6.3053      2.00000
    278      -5.9690      2.00000
    279      -5.9639      2.00000
    280      -5.9523      2.00000
    281      -5.6994      2.00000
    282      -5.6822      2.00000
    283      -5.6203      2.00000
    284      -5.4502      2.00000
    285      -5.3672      2.00000
    286      -5.3554      2.00000
    287      -4.7590      2.00000
    288      -4.7498      2.00000
    289      -4.7481      2.00000
    290      -4.3616      2.00000
    291      -4.2287      2.00000
    292      -4.2257      2.00000
    293      -3.8871      2.00000
    294      -3.8169      2.00000
    295      -2.8799      2.00000
    296      -2.8782      2.00000
    297      -2.7691      2.00000
    298      -2.6111      2.00000
    299      -2.5718      2.00000
    300      -2.5569      2.00000
    301      -2.2952      2.00000
    302      -2.2656      2.00000
    303      -2.2642      2.00000
    304      -2.1805      2.00000
    305      -2.1326      2.00000
    306      -2.1162      2.00000
    307      -1.9551      2.00000
    308      -1.9533      2.00000
    309      -0.8072      2.00000
    310      -0.8038      2.00000
    311      -0.7936      2.00000
    312      -0.7777      2.00000
    313      -0.5973      2.00000
    314      -0.5726      2.00000
    315       0.0061      2.00000
    316       0.0163      2.00000
    317       0.0756      2.00000
    318       0.0898      2.00000
    319       0.1305      2.00000
    320       0.1811      2.00000
    321       0.2564      2.00000
    322       0.2904      2.00000
    323       0.3024      2.00000
    324       0.3764      2.00000
    325       0.4021      2.00000
    326       0.4505      2.00000
    327       0.4753      2.00000
    328       0.5093      2.00000
    329       0.5511      2.00000
    330       0.5768      2.00000
    331       0.6424      2.00000
    332       0.6615      2.00000
    333       0.6850      2.00000
    334       0.7222      2.00000
    335       0.7545      2.00000
    336       0.7922      2.00000
    337       0.9305      2.00000
    338       0.9951      2.00000
    339       1.0592      2.00000
    340       1.0897      2.00000
    341       1.1065      2.00000
    342       1.1667      2.00000
    343       1.2061      2.00000
    344       1.3051      2.00000
    345       1.3092      2.00000
    346       1.3620      2.00000
    347       1.3978      2.00000
    348       1.4492      2.00000
    349       1.5387      2.00000
    350       1.5473      2.00000
    351       1.5636      2.00000
    352       1.6065      2.00000
    353       1.6463      1.99999
    354       1.6554      1.99998
    355       2.7875      0.00987
    356       2.7890      0.00986
    357       2.8355      0.00756
    358       2.8836      0.00411
    359       2.9664      0.00087
    360       2.9719      0.00077
    361       3.2093      0.00000
    362       3.2373      0.00000
    363       3.2728      0.00000
    364       3.3108      0.00000
    365       3.3298      0.00000
    366       3.4623      0.00000
    367       3.4899      0.00000
    368       3.6185      0.00000
    369       3.6991      0.00000
    370       3.7676      0.00000
    371       3.8024      0.00000
    372       3.8252      0.00000
    373       3.8635      0.00000
    374       3.9156      0.00000
    375       3.9876      0.00000
    376       4.0130      0.00000
    377       4.0182      0.00000
    378       4.0717      0.00000
    379       4.1590      0.00000
    380       4.2149      0.00000
    381       4.2426      0.00000
    382       4.2523      0.00000
    383       4.3563      0.00000
    384       4.3901      0.00000
    385       4.5144      0.00000
    386       4.5275      0.00000
    387       4.6249      0.00000
    388       4.6582      0.00000
    389       4.7869      0.00000
    390       4.8388      0.00000
    391       4.9684      0.00000
    392       5.0231      0.00000
    393       5.1346      0.00000
    394       5.1601      0.00000
    395       5.1716      0.00000
    396       5.2494      0.00000
    397       5.2585      0.00000
    398       5.2966      0.00000
    399       5.3827      0.00000
    400       5.4540      0.00000
    401       5.4986      0.00000
    402       5.5049      0.00000
    403       5.5516      0.00000
    404       5.5682      0.00000
    405       5.6243      0.00000
    406       5.6378      0.00000
    407       5.6649      0.00000
    408       5.7610      0.00000
    409       5.7634      0.00000
    410       5.8103      0.00000
    411       5.8363      0.00000
    412       5.8893      0.00000
    413       5.9512      0.00000
    414       6.0169      0.00000
    415       6.1050      0.00000
    416       6.1298      0.00000
    417       6.1862      0.00000
    418       6.1961      0.00000
    419       6.2980      0.00000
    420       6.3050      0.00000
    421       6.3666      0.00000
    422       6.3728      0.00000
    423       6.4209      0.00000
    424       6.4772      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
 
 pseudopotential strength for first ion, spin component:           1
  3.447  -4.920   0.000   0.000  -0.000   0.000   0.000  -0.000
 -4.920  -2.770  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -7.156   0.000   0.000   1.395   0.000   0.000
  0.000  -0.000   0.000  -7.156   0.000   0.000   1.395   0.000
 -0.000   0.000   0.000   0.000  -7.156   0.000   0.000   1.395
  0.000   0.000   1.395   0.000   0.000   7.395   0.000   0.000
  0.000   0.000   0.000   1.395   0.000   0.000   7.395   0.000
 -0.000  -0.000   0.000   0.000   1.395   0.000   0.000   7.395
  0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.084  -0.205   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.205   0.499   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.001   0.000   0.000   0.000  -0.000
  0.000   0.000   2.009   0.000   0.000  -0.008  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   2.009   0.000  -0.000  -0.008  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   2.009  -0.000  -0.000  -0.008   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.008  -0.000  -0.000   0.008   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.008  -0.000   0.000   0.008   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.008   0.000   0.000   0.008   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.111  -0.002  -0.000  -0.002   0.001  -0.180   0.003   0.001
  0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.002   0.111  -0.001  -0.002  -0.001   0.003  -0.180   0.000
 -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.001   0.075   0.001   0.000   0.001   0.000  -0.135
  0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.002  -0.002   0.001   0.111  -0.000   0.003   0.003  -0.001
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.075  -0.001   0.001   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.180   0.003   0.001   0.003  -0.001   0.333  -0.004  -0.003
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.003  -0.180   0.000   0.003   0.001  -0.004   0.333   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000  -0.135  -0.001   0.000  -0.003   0.001   0.272
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.003   0.003  -0.001  -0.180  -0.001  -0.004  -0.004   0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.001  -0.000  -0.001  -0.135   0.001  -0.003   0.000


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


    CHARGE:  cpu time    0.3400: real time    0.3424
    FORLOC:  cpu time    0.0080: real time    0.0078
    FORNL :  cpu time    6.4844: real time    6.4964
    STRESS:  cpu time    6.5404: real time    6.5528
    FORCOR:  cpu time    0.0440: real time    0.0475
    FORHAR:  cpu time    0.0200: real time    0.0179
    MIXING:  cpu time    0.0000: real time    0.0016
    OFIELD:  cpu time    0.0000: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4248.61640  4248.61640  4248.61640
  Ewald  -19838.28958-19838.28958-19838.28958   -91.80924   -91.80924   -91.80924
  Hartree 12574.31314 12574.31314 12574.31314   -49.38483   -49.38483   -49.38483
  E(xc)   -3934.26787 -3934.26787 -3934.26787    -0.22636    -0.22637    -0.22637
  Local    6135.47143  6135.47143  6135.47143   142.87235   142.87235   142.87235
  n-local  -671.25337  -671.50016  -669.95991    -0.01352     0.68558    -0.21654
  augment -2541.72155 -2541.72155 -2541.72139    -0.07657    -0.07660    -0.07660
  Kinetic  3992.69458  3992.71292  3993.81312    -4.00214    -2.50928    -4.27943
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.70892   -33.70892   -33.70892    -2.06980    -2.06980    -2.06980
  in kB     -36.53049   -36.53049   -36.53049    -2.24305    -2.24305    -2.24305
  external pressure =      -36.53 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      320.00
  volume of cell :     1478.43
      direct lattice vectors                 reciprocal lattice vectors
    11.392000000  0.000000000  0.000000000     0.087780899  0.000000000  0.000000000
     0.000000000 11.392000000  0.000000000     0.000000000  0.087780899  0.000000000
     0.000000000  0.000000000 11.392000000     0.000000000  0.000000000  0.087780899

  length of vectors
    11.392000000 11.392000000 11.392000000     0.087780899  0.087780899  0.087780899


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.508E-14 -.116E-13 -.573E-13   -.190E-12 -.155E-12 -.170E-12   0.105E-24 0.153E-24 0.797E-25   0.557E-13 0.321E-14 0.253E-12
   0.319E-12 0.424E-11 -.449E-11   -.199E-12 -.156E-12 -.169E-12   -.406E-24 0.161E-24 -.274E-24   -.293E-13 -.132E-13 -.376E-13
   -.226E-08 0.159E+03 -.159E+03   0.266E-13 -.157E+03 0.157E+03   0.297E-20 -.154E+01 0.154E+01   -.248E-12 -.258E-06 0.258E-06
   0.226E-08 -.159E+03 0.159E+03   -.108E-12 0.157E+03 -.157E+03   -.104E-18 0.154E+01 -.154E+01   0.330E-12 0.258E-06 -.258E-06
   -.159E+03 0.226E-08 0.159E+03   0.157E+03 -.281E-12 -.157E+03   0.154E+01 -.274E-20 -.154E+01   0.258E-06 -.401E-12 -.258E-06
   0.159E+03 -.226E-08 -.159E+03   -.157E+03 0.515E-13 0.157E+03   -.154E+01 -.105E-18 0.154E+01   -.258E-06 0.525E-12 0.258E-06
   0.159E+03 -.159E+03 -.151E-11   -.157E+03 0.157E+03 -.156E-12   -.154E+01 0.154E+01 0.741E-19   -.258E-06 0.258E-06 -.288E-12
   -.159E+03 0.159E+03 0.993E-12   0.157E+03 -.157E+03 -.199E-12   0.154E+01 -.154E+01 -.707E-19   0.258E-06 -.258E-06 0.549E-13
   -.394E+02 -.394E+02 -.394E+02   0.419E+02 0.419E+02 0.419E+02   -.245E+01 -.245E+01 -.245E+01   0.105E-06 0.105E-06 0.105E-06
   -.407E+01 0.486E+02 -.331E+01   0.237E+01 -.498E+02 0.455E+01   0.197E+01 0.107E+01 -.131E+01   0.328E-06 -.892E-06 0.291E-06
   0.486E+02 -.331E+01 -.407E+01   -.498E+02 0.455E+01 0.237E+01   0.107E+01 -.131E+01 0.197E+01   -.892E-06 0.291E-06 0.328E-06
   -.331E+01 -.407E+01 0.486E+02   0.455E+01 0.237E+01 -.498E+02   -.131E+01 0.197E+01 0.107E+01   0.291E-06 0.328E-06 -.892E-06
   -.486E+02 0.407E+01 0.331E+01   0.498E+02 -.237E+01 -.455E+01   -.107E+01 -.197E+01 0.131E+01   0.892E-06 -.328E-06 -.291E-06
   0.394E+02 0.394E+02 0.394E+02   -.419E+02 -.419E+02 -.419E+02   0.245E+01 0.245E+01 0.245E+01   -.105E-06 -.105E-06 -.105E-06
   0.407E+01 0.331E+01 -.486E+02   -.237E+01 -.455E+01 0.498E+02   -.197E+01 0.131E+01 -.107E+01   -.328E-06 -.291E-06 0.892E-06
   0.331E+01 -.486E+02 0.407E+01   -.455E+01 0.498E+02 -.237E+01   0.131E+01 -.107E+01 -.197E+01   -.291E-06 0.892E-06 -.328E-06
   0.394E+02 0.394E+02 0.394E+02   -.419E+02 -.419E+02 -.419E+02   0.245E+01 0.245E+01 0.245E+01   -.105E-06 -.105E-06 -.105E-06
   0.407E+01 -.486E+02 0.331E+01   -.237E+01 0.498E+02 -.455E+01   -.197E+01 -.107E+01 0.131E+01   -.328E-06 0.892E-06 -.291E-06
   -.486E+02 0.331E+01 0.407E+01   0.498E+02 -.455E+01 -.237E+01   -.107E+01 0.131E+01 -.197E+01   0.892E-06 -.291E-06 -.328E-06
   0.331E+01 0.407E+01 -.486E+02   -.455E+01 -.237E+01 0.498E+02   0.131E+01 -.197E+01 -.107E+01   -.291E-06 -.328E-06 0.892E-06
   0.486E+02 -.407E+01 -.331E+01   -.498E+02 0.237E+01 0.455E+01   0.107E+01 0.197E+01 -.131E+01   -.892E-06 0.328E-06 0.291E-06
   -.394E+02 -.394E+02 -.394E+02   0.419E+02 0.419E+02 0.419E+02   -.245E+01 -.245E+01 -.245E+01   0.105E-06 0.105E-06 0.105E-06
   -.407E+01 -.331E+01 0.486E+02   0.237E+01 0.455E+01 -.498E+02   0.197E+01 -.131E+01 0.107E+01   0.328E-06 0.291E-06 -.892E-06
   -.331E+01 0.486E+02 -.407E+01   0.455E+01 -.498E+02 0.237E+01   -.131E+01 0.107E+01 0.197E+01   0.291E-06 -.892E-06 0.328E-06
   -.385E-06 -.357E+02 0.357E+02   0.568E-13 0.358E+02 -.358E+02   0.423E-18 -.144E+00 0.144E+00   -.933E-12 0.480E-06 -.480E-06
   0.385E-06 0.357E+02 -.357E+02   0.000E+00 -.358E+02 0.358E+02   -.924E-18 0.144E+00 -.144E+00   0.105E-11 -.480E-06 0.480E-06
   0.357E+02 0.385E-06 -.357E+02   -.358E+02 0.217E-12 0.358E+02   0.144E+00 -.128E-18 -.144E+00   -.480E-06 -.324E-12 0.480E-06
   -.357E+02 -.385E-06 0.357E+02   0.358E+02 -.355E-13 -.358E+02   -.144E+00 -.372E-18 0.144E+00   0.480E-06 0.457E-12 -.480E-06
   -.357E+02 0.357E+02 -.395E-13   0.358E+02 -.358E+02 -.853E-13   -.144E+00 0.144E+00 -.202E-17   0.480E-06 -.480E-06 -.103E-11
   0.357E+02 -.357E+02 -.937E-10   -.358E+02 0.358E+02 0.192E-12   0.144E+00 -.144E+00 -.237E-17   -.480E-06 0.480E-06 0.254E-12
   -.653E+02 -.147E+03 0.167E+02   0.663E+02 0.143E+03 -.151E+02   -.951E+00 0.334E+01 -.150E+01   0.107E-05 0.115E-05 0.538E-06
   0.215E+02 0.159E+03 0.493E+02   -.215E+02 -.157E+03 -.484E+02   0.979E-02 -.213E+01 -.923E+00   -.372E-06 -.117E-05 -.391E-06
   -.215E+02 -.159E+03 -.493E+02   0.215E+02 0.157E+03 0.484E+02   -.979E-02 0.213E+01 0.923E+00   0.372E-06 0.117E-05 0.391E-06
   0.653E+02 0.147E+03 -.167E+02   -.663E+02 -.143E+03 0.151E+02   0.951E+00 -.334E+01 0.150E+01   -.107E-05 -.115E-05 -.538E-06
   0.167E+02 -.653E+02 -.147E+03   -.151E+02 0.663E+02 0.143E+03   -.150E+01 -.951E+00 0.334E+01   0.538E-06 0.107E-05 0.115E-05
   0.493E+02 0.215E+02 0.159E+03   -.484E+02 -.215E+02 -.157E+03   -.923E+00 0.979E-02 -.213E+01   -.391E-06 -.372E-06 -.117E-05
   -.493E+02 -.215E+02 -.159E+03   0.484E+02 0.215E+02 0.157E+03   0.923E+00 -.979E-02 0.213E+01   0.391E-06 0.372E-06 0.117E-05
   -.167E+02 0.653E+02 0.147E+03   0.151E+02 -.663E+02 -.143E+03   0.150E+01 0.951E+00 -.334E+01   -.538E-06 -.107E-05 -.115E-05
   -.147E+03 0.167E+02 -.653E+02   0.143E+03 -.151E+02 0.663E+02   0.334E+01 -.150E+01 -.951E+00   0.115E-05 0.538E-06 0.107E-05
   0.159E+03 0.493E+02 0.215E+02   -.157E+03 -.484E+02 -.215E+02   -.213E+01 -.923E+00 0.979E-02   -.117E-05 -.391E-06 -.372E-06
   -.159E+03 -.493E+02 -.215E+02   0.157E+03 0.484E+02 0.215E+02   0.213E+01 0.923E+00 -.979E-02   0.117E-05 0.391E-06 0.372E-06
   0.147E+03 -.167E+02 0.653E+02   -.143E+03 0.151E+02 -.663E+02   -.334E+01 0.150E+01 0.951E+00   -.115E-05 -.538E-06 -.107E-05
   -.159E+03 -.215E+02 -.493E+02   0.157E+03 0.215E+02 0.484E+02   0.213E+01 -.979E-02 0.923E+00   0.117E-05 0.372E-06 0.391E-06
   0.147E+03 0.653E+02 -.167E+02   -.143E+03 -.663E+02 0.151E+02   -.334E+01 0.951E+00 0.150E+01   -.115E-05 -.107E-05 -.538E-06
   -.147E+03 -.653E+02 0.167E+02   0.143E+03 0.663E+02 -.151E+02   0.334E+01 -.951E+00 -.150E+01   0.115E-05 0.107E-05 0.538E-06
   0.159E+03 0.215E+02 0.493E+02   -.157E+03 -.215E+02 -.484E+02   -.213E+01 0.979E-02 -.923E+00   -.117E-05 -.372E-06 -.391E-06
   0.215E+02 0.493E+02 0.159E+03   -.215E+02 -.484E+02 -.157E+03   0.979E-02 -.923E+00 -.213E+01   -.372E-06 -.391E-06 -.117E-05
   -.653E+02 0.167E+02 -.147E+03   0.663E+02 -.151E+02 0.143E+03   -.951E+00 -.150E+01 0.334E+01   0.107E-05 0.538E-06 0.115E-05
   0.653E+02 -.167E+02 0.147E+03   -.663E+02 0.151E+02 -.143E+03   0.951E+00 0.150E+01 -.334E+01   -.107E-05 -.538E-06 -.115E-05
   -.215E+02 -.493E+02 -.159E+03   0.215E+02 0.484E+02 0.157E+03   -.979E-02 0.923E+00 0.213E+01   0.372E-06 0.391E-06 0.117E-05
   0.167E+02 -.147E+03 -.653E+02   -.151E+02 0.143E+03 0.663E+02   -.150E+01 0.334E+01 -.951E+00   0.538E-06 0.115E-05 0.107E-05
   0.493E+02 0.159E+03 0.215E+02   -.484E+02 -.157E+03 -.215E+02   -.923E+00 -.213E+01 0.979E-02   -.391E-06 -.117E-05 -.372E-06
   -.493E+02 -.159E+03 -.215E+02   0.484E+02 0.157E+03 0.215E+02   0.923E+00 0.213E+01 -.979E-02   0.391E-06 0.117E-05 0.372E-06
   -.167E+02 0.147E+03 0.653E+02   0.151E+02 -.143E+03 -.663E+02   0.150E+01 -.334E+01 0.951E+00   -.538E-06 -.115E-05 -.107E-05
 -----------------------------------------------------------------------------------------------
   0.524E-10 0.105E-09 0.733E-10   -.606E-12 -.114E-12 -.441E-12   -.666E-15 0.133E-14 0.133E-14   -.376E-12 0.484E-12 -.329E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000     -0.000000
      5.69600      5.69600      5.69600         0.000000     -0.000000     -0.000000
      2.84800      6.30787     10.78013         0.000000     -0.366674      0.366674
      8.54400      5.08413      0.61187         0.000000      0.366674     -0.366674
     10.78013      2.84800      6.30787         0.366674     -0.000000     -0.366674
      0.61187      8.54400      5.08413        -0.366674     -0.000000      0.366674
      6.30787     10.78013      2.84800        -0.366674      0.366674     -0.000000
      5.08413      0.61187      8.54400         0.366674     -0.366674     -0.000000
      2.12753      2.12753      2.12753        -0.043936     -0.043936     -0.043936
      9.24477      9.31079      2.10368         0.272161     -0.160769     -0.077910
      9.31079      2.10368      9.24477        -0.160769     -0.077910      0.272161
      2.10368      9.24477      9.31079        -0.077910      0.272161     -0.160769
      7.77721      7.84323      3.59232         0.160769     -0.272161      0.077910
      3.56847      3.56847      3.56847         0.043936      0.043936      0.043936
      7.84323      3.59232      7.77721        -0.272161      0.077910      0.160769
      3.59232      7.77721      7.84323         0.077910      0.160769     -0.272161
      9.26447      9.26447      9.26447         0.043936      0.043936      0.043936
      2.14723      2.08121      9.28832        -0.272161      0.160769      0.077910
      2.08121      9.28832      2.14723         0.160769      0.077910     -0.272161
      9.28832      2.14723      2.08121         0.077910     -0.272161      0.160769
      3.61479      3.54877      7.79968        -0.160769      0.272161     -0.077910
      7.82353      7.82353      7.82353        -0.043936     -0.043936     -0.043936
      3.54877      7.79968      3.61479         0.272161     -0.077910     -0.160769
      7.79968      3.61479      3.54877        -0.077910     -0.160769      0.272161
      2.84800      0.02508      5.67092         0.000000     -0.058412      0.058412
      8.54400     11.36692      5.72108         0.000000      0.058412     -0.058412
      5.67092      2.84800      0.02508         0.058412     -0.000000     -0.058412
      5.72108      8.54400     11.36692        -0.058412     -0.000000      0.058412
      0.02508      5.67092      2.84800        -0.058412      0.058412     -0.000000
     11.36692      5.72108      8.54400         0.058412     -0.058412     -0.000000
      0.05521      3.47624      1.31459         0.112770     -0.154161      0.046776
     11.35039      7.90333      1.36699        -0.074776      0.029494      0.029741
      0.04161      3.48867     10.02501         0.074776     -0.029494     -0.029741
     11.33679      7.91576     10.07741        -0.112770      0.154161     -0.046776
      1.31459      0.05521      3.47624         0.046776      0.112770     -0.154161
      1.36699     11.35039      7.90333         0.029741     -0.074776      0.029494
     10.02501      0.04161      3.48867        -0.029741      0.074776     -0.029494
     10.07741     11.33679      7.91576        -0.046776     -0.112770      0.154161
      3.47624      1.31459      0.05521        -0.154161      0.046776      0.112770
      7.90333      1.36699     11.35039         0.029494      0.029741     -0.074776
      3.48867     10.02501      0.04161        -0.029494     -0.029741      0.074776
      7.91576     10.07741     11.33679         0.154161     -0.046776     -0.112770
      9.18467      5.73761      4.32901        -0.029494      0.074776     -0.029741
      2.21976      5.64079      4.38141         0.154161     -0.112770     -0.046776
      9.17224      5.75121      7.01059        -0.154161      0.112770      0.046776
      2.20733      5.65439      7.06299         0.029494     -0.074776      0.029741
      5.65439      7.06299      2.20733        -0.074776      0.029741      0.029494
      5.75121      7.01059      9.17224         0.112770      0.046776     -0.154161
      5.64079      4.38141      2.21976        -0.112770     -0.046776      0.154161
      5.73761      4.32901      9.18467         0.074776     -0.029741     -0.029494
      7.01059      9.17224      5.75121         0.046776     -0.154161      0.112770
      7.06299      2.20733      5.65439         0.029741      0.029494     -0.074776
      4.32901      9.18467      5.73761        -0.029741     -0.029494      0.074776
      4.38141      2.21976      5.64079        -0.046776      0.154161     -0.112770
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.20084722 eV

  energy  without entropy=     -215.19362070  energy(sigma->0) =     -215.19904059
 


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


    POTLOK:  cpu time    0.0920: real time    0.0912


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


     LOOP+:  cpu time  267.3207: real time  268.2205
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node    62319. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :       8501. kBytes
   fftplans  :       5302. kBytes
   grid      :       3718. kBytes
   one-center:         77. kBytes
   wavefun   :      14721. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      273.937
                            User time (sec):      273.597
                          System time (sec):        0.340
                         Elapsed time (sec):      274.823
  
                   Maximum memory used (kb):      110136.
                   Average memory used (kb):           0.
  
                          Minor page faults:        36788
                          Major page faults:            0
                 Voluntary context switches:         1398
