 vasp.5.4.1 24Jun15 (build Jul 10 2017 15:18:27) complex                        
  
 executed on           IFC91_ompi date 2017.07.15  19:31:51
 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-   9 3.71  17 3.71  11 3.74  12 3.74  10 3.74  18 3.74  19 3.74  20 3.74
                            32 3.78  33 3.78  36 3.78  37 3.78  40 3.78  41 3.78  34 3.81  38 3.81
   2  0.500  0.500  0.500-  14 3.71  22 3.71  15 3.74  16 3.74  21 3.74  13 3.74  23 3.74  24 3.74
                            43 3.78  46 3.78  47 3.78  50 3.78  52 3.78  53 3.78  49 3.81  44 3.81
   3  0.250  0.447  0.053-  31 3.45  49 3.45   9 3.49  14 3.49  27 3.76  29 3.76
   4  0.750  0.553  0.947-  34 3.45  48 3.45  17 3.49  22 3.49  28 3.76  30 3.76
   5  0.053  0.250  0.447-  35 3.45  44 3.45   9 3.49  14 3.49  25 3.76  29 3.76
   6  0.947  0.750  0.553-  38 3.45  45 3.45  17 3.49  22 3.49  26 3.76  30 3.76
   7  0.447  0.053  0.250-  39 3.45  54 3.45   9 3.49  14 3.49  25 3.76  27 3.76
   8  0.553  0.947  0.750-  42 3.45  51 3.45  17 3.49  22 3.49  26 3.76  28 3.76
   9  0.185  0.185  0.185-  14 2.63  31 2.70  35 2.70  39 2.70   5 3.49   7 3.49   3 3.49   1 3.71

  10  0.816  0.812  0.186-  13 2.58  37 2.67  42 2.67  32 2.68   1 3.74
  11  0.812  0.186  0.816-  15 2.58  33 2.67  38 2.67  40 2.68   1 3.74
  12  0.186  0.816  0.812-  16 2.58  41 2.67  34 2.67  36 2.68   1 3.74
  13  0.688  0.684  0.314-  10 2.58  47 2.67  51 2.67  43 2.68   2 3.74
  14  0.315  0.315  0.315-   9 2.63  44 2.70  49 2.70  54 2.70   5 3.49   7 3.49   3 3.49   2 3.71

  15  0.684  0.314  0.688-  11 2.58  52 2.67  45 2.67  50 2.68   2 3.74
  16  0.314  0.688  0.684-  12 2.58  46 2.67  48 2.67  53 2.68   2 3.74
  17  0.815  0.815  0.815-  22 2.63  34 2.70  38 2.70  42 2.70   6 3.49   8 3.49   4 3.49   1 3.71

  18  0.184  0.188  0.814-  21 2.58  36 2.67  39 2.67  33 2.68   1 3.74
  19  0.188  0.814  0.184-  23 2.58  32 2.67  35 2.67  41 2.68   1 3.74
  20  0.814  0.184  0.188-  24 2.58  40 2.67  31 2.67  37 2.68   1 3.74
  21  0.312  0.316  0.686-  18 2.58  50 2.67  54 2.67  46 2.68   2 3.74
  22  0.685  0.685  0.685-  17 2.63  45 2.70  48 2.70  51 2.70   6 3.49   8 3.49   4 3.49   2 3.71

  23  0.316  0.686  0.312-  19 2.58  53 2.67  44 2.67  47 2.68   2 3.74
  24  0.686  0.312  0.316-  20 2.58  43 2.67  49 2.67  52 2.68   2 3.74
  25  0.250  0.999  0.501-  35 2.73  54 2.73  53 2.74  36 2.74   5 3.76   7 3.76
  26  0.750  0.001  0.499-  38 2.73  51 2.73  52 2.74  37 2.74   6 3.76   8 3.76
  27  0.501  0.250  0.999-  39 2.73  49 2.73  40 2.74  50 2.74   3 3.76   7 3.76
  28  0.499  0.750  0.001-  42 2.73  48 2.73  47 2.74  41 2.74   4 3.76   8 3.76
  29  0.999  0.501  0.250-  31 2.73  44 2.73  32 2.74  43 2.74   3 3.76   5 3.76
  30  0.001  0.499  0.750-  34 2.73  45 2.73  33 2.74  46 2.74   4 3.76   6 3.76
  31  0.997  0.306  0.119-  20 2.67   9 2.70  33 2.73  29 2.73   3 3.45   1 3.81
  32  0.003  0.695  0.116-  19 2.67  10 2.68  34 2.73  29 2.74   1 3.78
  33  0.997  0.305  0.884-  11 2.67  18 2.68  31 2.73  30 2.74   1 3.78
  34  0.003  0.694  0.881-  12 2.67  17 2.70  32 2.73  30 2.73   4 3.45   1 3.81
  35  0.119  0.997  0.306-  19 2.67   9 2.70  37 2.73  25 2.73   5 3.45   1 3.81
  36  0.116  0.003  0.695-  18 2.67  12 2.68  38 2.73  25 2.74   1 3.78
  37  0.884  0.997  0.305-  10 2.67  20 2.68  35 2.73  26 2.74   1 3.78
  38  0.881  0.003  0.694-  11 2.67  17 2.70  36 2.73  26 2.73   6 3.45   1 3.81
  39  0.306  0.119  0.997-  18 2.67   9 2.70  41 2.73  27 2.73   7 3.45   1 3.81
  40  0.695  0.116  0.003-  20 2.67  11 2.68  42 2.73  27 2.74   1 3.78
  41  0.305  0.884  0.997-  12 2.67  19 2.68  39 2.73  28 2.74   1 3.78
  42  0.694  0.881  0.003-  10 2.67  17 2.70  40 2.73  28 2.73   8 3.45   1 3.81
  43  0.805  0.497  0.384-  24 2.67  13 2.68  45 2.73  29 2.74   2 3.78
  44  0.194  0.503  0.381-  23 2.67  14 2.70  46 2.73  29 2.73   5 3.45   2 3.81
  45  0.806  0.497  0.619-  15 2.67  22 2.70  43 2.73  30 2.73   6 3.45   2 3.81
  46  0.195  0.503  0.616-  16 2.67  21 2.68  44 2.73  30 2.74   2 3.78
  47  0.503  0.616  0.195-  13 2.67  23 2.68  49 2.73  28 2.74   2 3.78
  48  0.497  0.619  0.806-  16 2.67  22 2.70  50 2.73  28 2.73   4 3.45   2 3.81
  49  0.503  0.381  0.194-  24 2.67  14 2.70  47 2.73  27 2.73   3 3.45   2 3.81
  50  0.497  0.384  0.805-  21 2.67  15 2.68  48 2.73  27 2.74   2 3.78
  51  0.619  0.806  0.497-  13 2.67  22 2.70  53 2.73  26 2.73   8 3.45   2 3.81
  52  0.616  0.195  0.503-  15 2.67  24 2.68  54 2.73  26 2.74   2 3.78
  53  0.384  0.805  0.497-  23 2.67  16 2.68  51 2.73  25 2.74   2 3.78
  54  0.381  0.194  0.503-  21 2.67  14 2.70  52 2.73  25 2.73   7 3.45   2 3.81
 
  LATTYP: Found a simple cubic cell.
 ALAT       =    11.6110000000
  
  Lattice vectors:
  
 A1 = (  11.6110000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  11.6110000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  11.6110000000)


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
  0.010766  0.010766  0.010766      2.000000
  0.032297  0.010766  0.010766      6.000000
 -0.032297  0.010766  0.010766      6.000000
 -0.010766  0.010766  0.010766      6.000000
  0.032297  0.032297  0.010766      6.000000
 -0.032297  0.032297  0.010766     12.000000
 -0.010766  0.032297  0.010766     12.000000
 -0.032297 -0.032297  0.010766      6.000000
  0.032297  0.032297  0.032297      2.000000
 -0.032297  0.032297  0.032297      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= 109917
   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  10.02, 10.02, 10.02 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  20.05, 20.05, 20.05 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    68 NGY =   68 NGZ =   68
 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.  16.94 16.94 16.94*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=  -0.308E-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.               =      28.99       195.62
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.256656  2.374735 21.486095  1.579183
  Thomas-Fermi vector in A             =   2.390353
 
 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 :     1565.34
      direct lattice vectors                 reciprocal lattice vectors
    11.611000000  0.000000000  0.000000000     0.086125226  0.000000000  0.000000000
     0.000000000 11.611000000  0.000000000     0.000000000  0.086125226  0.000000000
     0.000000000  0.000000000 11.611000000     0.000000000  0.000000000  0.086125226

  length of vectors
    11.611000000 11.611000000 11.611000000     0.086125226  0.086125226  0.086125226


 
 k-points in units of 2pi/SCALE and weight: 4x4x4 Monkhorst-Pack grid               
   0.01076565  0.01076565  0.01076565       0.031
   0.03229696  0.01076565  0.01076565       0.094
  -0.03229696  0.01076565  0.01076565       0.094
  -0.01076565  0.01076565  0.01076565       0.094
   0.03229696  0.03229696  0.01076565       0.094
  -0.03229696  0.03229696  0.01076565       0.188
  -0.01076565  0.03229696  0.01076565       0.188
  -0.03229696 -0.03229696  0.01076565       0.094
   0.03229696  0.03229696  0.03229696       0.031
  -0.03229696  0.03229696  0.03229696       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  0.44712988  0.05287012
   0.75000000  0.55287012  0.94712988
   0.05287012  0.25000000  0.44712988
   0.94712988  0.75000000  0.55287012
   0.44712988  0.05287012  0.25000000
   0.55287012  0.94712988  0.75000000
   0.18452743  0.18452743  0.18452743
   0.81636397  0.81233804  0.18593967
   0.81233804  0.18593967  0.81636397
   0.18593967  0.81636397  0.81233804
   0.68766196  0.68363603  0.31406033
   0.31547257  0.31547257  0.31547257
   0.68363603  0.31406033  0.68766196
   0.31406033  0.68766196  0.68363603
   0.81547257  0.81547257  0.81547257
   0.18363603  0.18766196  0.81406033
   0.18766196  0.81406033  0.18363603
   0.81406033  0.18363603  0.18766196
   0.31233804  0.31636397  0.68593967
   0.68452743  0.68452743  0.68452743
   0.31636397  0.68593967  0.31233804
   0.68593967  0.31233804  0.31636397
   0.25000000  0.99860326  0.50139674
   0.75000000  0.00139674  0.49860326
   0.50139674  0.25000000  0.99860326
   0.49860326  0.75000000  0.00139674
   0.99860326  0.50139674  0.25000000
   0.00139674  0.49860326  0.75000000
   0.99698066  0.30583442  0.11935181
   0.00261498  0.69526712  0.11573541
   0.99738502  0.30473288  0.88426459
   0.00301934  0.69416558  0.88064819
   0.11935181  0.99698066  0.30583442
   0.11573541  0.00261498  0.69526712
   0.88426459  0.99738502  0.30473288
   0.88064819  0.00301934  0.69416558
   0.30583442  0.11935181  0.99698066
   0.69526712  0.11573541  0.00261498
   0.30473288  0.88426459  0.99738502
   0.69416558  0.88064819  0.00301934
   0.80473288  0.49738502  0.38426459
   0.19416558  0.50301934  0.38064819
   0.80583442  0.49698066  0.61935181
   0.19526712  0.50261498  0.61573541
   0.50261498  0.61573541  0.19526712
   0.49698066  0.61935181  0.80583442
   0.50301934  0.38064819  0.19416558
   0.49738502  0.38426459  0.80473288
   0.61935181  0.80583442  0.49698066
   0.61573541  0.19526712  0.50261498
   0.38426459  0.80473288  0.49738502
   0.38064819  0.19416558  0.50301934
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   5.80550000  5.80550000  5.80550000
   2.90275000  5.19162500  0.61387500
   8.70825000  6.41937500 10.99712500
   0.61387500  2.90275000  5.19162500
  10.99712500  8.70825000  6.41937500
   5.19162500  0.61387500  2.90275000
   6.41937500 10.99712500  8.70825000
   2.14254796  2.14254796  2.14254796
   9.47880204  9.43205704  2.15894546
   9.43205704  2.15894546  9.47880204
   2.15894546  9.47880204  9.43205704
   7.98444296  7.93769796  3.64655454
   3.66295204  3.66295204  3.66295204
   7.93769796  3.64655454  7.98444296
   3.64655454  7.98444296  7.93769796
   9.46845204  9.46845204  9.46845204
   2.13219796  2.17894296  9.45205454
   2.17894296  9.45205454  2.13219796
   9.45205454  2.13219796  2.17894296
   3.62655704  3.67330204  7.96444546
   7.94804796  7.94804796  7.94804796
   3.67330204  7.96444546  3.62655704
   7.96444546  3.62655704  3.67330204
   2.90275000 11.59478250  5.82171750
   8.70825000  0.01621750  5.78928250
   5.82171750  2.90275000 11.59478250
   5.78928250  8.70825000  0.01621750
  11.59478250  5.82171750  2.90275000
   0.01621750  5.78928250  8.70825000
  11.57594250  3.55104349  1.38579383
   0.03036250  8.07274651  1.34380383
  11.58063750  3.53825349 10.26719617
   0.03505750  8.05995651 10.22520617
   1.38579383 11.57594250  3.55104349
   1.34380383  0.03036250  8.07274651
  10.26719617 11.58063750  3.53825349
  10.22520617  0.03505750  8.05995651
   3.55104349  1.38579383 11.57594250
   8.07274651  1.34380383  0.03036250
   3.53825349 10.26719617 11.58063750
   8.05995651 10.22520617  0.03505750
   9.34375349  5.77513750  4.46169617
   2.25445651  5.84055750  4.41970617
   9.35654349  5.77044250  7.19129383
   2.26724651  5.83586250  7.14930383
   5.83586250  7.14930383  2.26724651
   5.77044250  7.19129383  9.35654349
   5.84055750  4.41970617  2.25445651
   5.77513750  4.46169617  9.34375349
   7.19129383  9.35654349  5.77044250
   7.14930383  2.26724651  5.83586250
   4.46169617  9.34375349  5.77513750
   4.41970617  2.25445651  5.84055750
 


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


 k-point  1 :   0.1250 0.1250 0.1250  plane waves:   20323
 k-point  2 :   0.3750 0.1250 0.1250  plane waves:   20346
 k-point  3 :  -0.3750 0.1250 0.1250  plane waves:   20346
 k-point  4 :  -0.1250 0.1250 0.1250  plane waves:   20323
 k-point  5 :   0.3750 0.3750 0.1250  plane waves:   20364
 k-point  6 :  -0.3750 0.3750 0.1250  plane waves:   20364
 k-point  7 :  -0.1250 0.3750 0.1250  plane waves:   20346
 k-point  8 :  -0.3750-0.3750 0.1250  plane waves:   20364
 k-point  9 :   0.3750 0.3750 0.3750  plane waves:   20345
 k-point 10 :  -0.3750 0.3750 0.3750  plane waves:   20345

 maximum and minimum number of plane-waves per node :      1734     1667

 maximum number of plane-waves:     20364
 maximum index in each direction: 
   IXMAX=   17   IYMAX=   17   IZMAX=   16
   IXMIN=  -17   IYMIN=  -17   IZMIN=  -17

 NGX is ok and might be reduce to  70
 NGY is ok and might be reduce to  70
 NGZ is ok and might be reduce to  68

 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    63086. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :       8792. kBytes
   fftplans  :       5303. kBytes
   grid      :       3718. kBytes
   one-center:         77. kBytes
   wavefun   :      15196. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0001
 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         2709 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.153
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0000: real time    0.0023


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


    POTLOK:  cpu time    0.0440: real time    0.0440
    SETDIJ:  cpu time    0.0440: real time    0.0448
     EDDAV:  cpu time   10.1126: real time   10.1429
       DOS:  cpu time    0.0040: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time   10.2086: real time   10.2372

 eigenvalue-minimisations  :  8968
 total energy-change (2. order) : 0.1035887E+05  (-0.1893935E+05)
 number of electron     708.0000000 magnetization 
 augmentation part      708.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4012.71739749
  Ewald energy   TEWEN  =    -58358.94267642
  -Hartree energ DENC   =    -38483.89083154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3384.53397561
  PAW double counting   =     74674.74662798   -93125.37054927
  entropy T*S    EENTRO =        -0.02263411
  eigenvalues    EBANDS =       376.61715190
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     10358.86804599 eV

  energy without entropy =    10358.89068009  energy(sigma->0) =    10358.87370451


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




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


     EDDAV:  cpu time    9.6846: real time    9.7109
       DOS:  cpu time    0.0000: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    9.6846: real time    9.7167

 eigenvalue-minimisations  :  8480
 total energy-change (2. order) :-0.8029592E+04  (-0.7675549E+04)
 number of electron     708.0000000 magnetization 
 augmentation part      708.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4012.71739749
  Ewald energy   TEWEN  =    -58358.94267642
  -Hartree energ DENC   =    -38483.89083154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3384.53397561
  PAW double counting   =     74674.74662798   -93125.37054927
  entropy T*S    EENTRO =         0.00257403
  eigenvalues    EBANDS =     -7653.00042819
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      2329.27567404 eV

  energy without entropy =     2329.27310000  energy(sigma->0) =     2329.27503053


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




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


     EDDAV:  cpu time   10.0966: real time   10.1268
       DOS:  cpu time    0.0040: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time   10.1006: real time   10.1336

 eigenvalue-minimisations  :  8832
 total energy-change (2. order) :-0.2185963E+04  (-0.2072438E+04)
 number of electron     708.0000000 magnetization 
 augmentation part      708.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4012.71739749
  Ewald energy   TEWEN  =    -58358.94267642
  -Hartree energ DENC   =    -38483.89083154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3384.53397561
  PAW double counting   =     74674.74662798   -93125.37054927
  entropy T*S    EENTRO =         0.00094999
  eigenvalues    EBANDS =     -9838.96178313
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       143.31269505 eV

  energy without entropy =      143.31174506  energy(sigma->0) =      143.31245756


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




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


     EDDAV:  cpu time   10.6807: real time   10.7100
       DOS:  cpu time    0.0040: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time   10.6847: real time   10.7167

 eigenvalue-minimisations  :  9800
 total energy-change (2. order) :-0.3350820E+03  (-0.3215988E+03)
 number of electron     708.0000000 magnetization 
 augmentation part      708.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4012.71739749
  Ewald energy   TEWEN  =    -58358.94267642
  -Hartree energ DENC   =    -38483.89083154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3384.53397561
  PAW double counting   =     74674.74662798   -93125.37054927
  entropy T*S    EENTRO =        -0.00326372
  eigenvalues    EBANDS =    -10174.03956489
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.76930042 eV

  energy without entropy =     -191.76603670  energy(sigma->0) =     -191.76848449


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




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


     EDDAV:  cpu time   10.6167: real time   10.6452
       DOS:  cpu time    0.0000: real time    0.0029
    CHARGE:  cpu time    0.3480: real time    0.3482
    MIXING:  cpu time    0.0040: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time   10.9687: real time   11.0041

 eigenvalue-minimisations  :  9744
 total energy-change (2. order) :-0.2270823E+02  (-0.2235121E+02)
 number of electron     708.0000046 magnetization 
 augmentation part      378.3257285 magnetization 

 Broyden mixing:
  rms(total) = 0.10700E+01    rms(broyden)= 0.10693E+01
  rms(prec ) = 0.14853E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4012.71739749
  Ewald energy   TEWEN  =    -58358.94267642
  -Hartree energ DENC   =    -38483.89083154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3384.53397561
  PAW double counting   =     74674.74662798   -93125.37054927
  entropy T*S    EENTRO =        -0.00331316
  eigenvalues    EBANDS =    -10196.74774673
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -214.47753170 eV

  energy without entropy =     -214.47421854  energy(sigma->0) =     -214.47670341


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




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


    POTLOK:  cpu time    0.0440: real time    0.0425
    SETDIJ:  cpu time    0.0440: real time    0.0430
     EDDAV:  cpu time   14.7169: real time   14.7908
       DOS:  cpu time    0.0040: real time    0.0028
    CHARGE:  cpu time    0.3480: real time    0.3489
    MIXING:  cpu time    0.0000: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   15.1569: real time   15.2336

 eigenvalue-minimisations  : 14552
 total energy-change (2. order) : 0.1125777E+01  (-0.1766671E+01)
 number of electron     708.0000046 magnetization 
 augmentation part      377.7738759 magnetization 

 Broyden mixing:
  rms(total) = 0.57111E+00    rms(broyden)= 0.57107E+00
  rms(prec ) = 0.76351E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9607
  1.9607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4012.71739749
  Ewald energy   TEWEN  =    -58358.94267642
  -Hartree energ DENC   =    -38455.06643053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3380.35585975
  PAW double counting   =     75296.44393185   -93769.92060892
  entropy T*S    EENTRO =        -0.00431804
  eigenvalues    EBANDS =    -10197.41449423
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -213.35175471 eV

  energy without entropy =     -213.34743667  energy(sigma->0) =     -213.35067520


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




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


    POTLOK:  cpu time    0.0440: real time    0.0424
    SETDIJ:  cpu time    0.0440: real time    0.0426
     EDDAV:  cpu time   10.9367: real time   10.9695
       DOS:  cpu time    0.0000: real time    0.0031
    CHARGE:  cpu time    0.3480: real time    0.3463
    MIXING:  cpu time    0.0000: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   11.3727: real time   11.4091

 eigenvalue-minimisations  : 10168
 total energy-change (2. order) : 0.5470075E+00  (-0.3310749E+00)
 number of electron     708.0000046 magnetization 
 augmentation part      377.8739465 magnetization 

 Broyden mixing:
  rms(total) = 0.17037E+00    rms(broyden)= 0.17034E+00
  rms(prec ) = 0.22879E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7157
  1.1125  2.3190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4012.71739749
  Ewald energy   TEWEN  =    -58358.94267642
  -Hartree energ DENC   =    -38438.90156979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3377.21438213
  PAW double counting   =     75932.97864474   -94441.20403684
  entropy T*S    EENTRO =        -0.00158033
  eigenvalues    EBANDS =    -10175.14489257
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -212.80474724 eV

  energy without entropy =     -212.80316691  energy(sigma->0) =     -212.80435216


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




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


    POTLOK:  cpu time    0.0440: real time    0.0422
    SETDIJ:  cpu time    0.0440: real time    0.0438
     EDDAV:  cpu time   12.0088: real time   12.0461
       DOS:  cpu time    0.0040: real time    0.0028
    CHARGE:  cpu time    0.3440: real time    0.3463
    MIXING:  cpu time    0.0040: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   12.4488: real time   12.4869

 eigenvalue-minimisations  : 11424
 total energy-change (2. order) :-0.2030131E-01  (-0.5753134E-01)
 number of electron     708.0000046 magnetization 
 augmentation part      377.8139572 magnetization 

 Broyden mixing:
  rms(total) = 0.57633E-01    rms(broyden)= 0.57611E-01
  rms(prec ) = 0.79756E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7081
  2.4751  1.0249  1.6242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4012.71739749
  Ewald energy   TEWEN  =    -58358.94267642
  -Hartree energ DENC   =    -38440.71942233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3376.72569612
  PAW double counting   =     76113.00949192   -94645.98462382
  entropy T*S    EENTRO =        -0.00136840
  eigenvalues    EBANDS =    -10148.10912744
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -212.82504855 eV

  energy without entropy =     -212.82368015  energy(sigma->0) =     -212.82470645


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




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


    POTLOK:  cpu time    0.0440: real time    0.0422
    SETDIJ:  cpu time    0.0400: real time    0.0427
     EDDAV:  cpu time   11.0007: real time   11.0338
       DOS:  cpu time    0.0040: real time    0.0031
    CHARGE:  cpu time    0.3480: real time    0.3466
    MIXING:  cpu time    0.0000: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time   11.4367: real time   11.4744

 eigenvalue-minimisations  : 10176
 total energy-change (2. order) :-0.1190511E-01  (-0.7978232E-02)
 number of electron     708.0000046 magnetization 
 augmentation part      377.8036796 magnetization 

 Broyden mixing:
  rms(total) = 0.26332E-01    rms(broyden)= 0.26327E-01
  rms(prec ) = 0.36406E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7126
  2.7009  2.0479  1.0508  1.0508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4012.71739749
  Ewald energy   TEWEN  =    -58358.94267642
  -Hartree energ DENC   =    -38440.06186659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3376.73104057
  PAW double counting   =     76100.09167571   -94635.72877787
  entropy T*S    EENTRO =        -0.00217384
  eigenvalues    EBANDS =    -10146.12115705
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -212.83695366 eV

  energy without entropy =     -212.83477982  energy(sigma->0) =     -212.83641020


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




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


    POTLOK:  cpu time    0.0440: real time    0.0421
    SETDIJ:  cpu time    0.0440: real time    0.0430
     EDDAV:  cpu time   11.4967: real time   11.5897
       DOS:  cpu time    0.0040: real time    0.0028
    CHARGE:  cpu time    0.3440: real time    0.3467
    MIXING:  cpu time    0.0040: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   11.9367: real time   12.0294

 eigenvalue-minimisations  : 10800
 total energy-change (2. order) :-0.6481477E-02  (-0.1954072E-02)
 number of electron     708.0000046 magnetization 
 augmentation part      377.8025332 magnetization 

 Broyden mixing:
  rms(total) = 0.97181E-02    rms(broyden)= 0.97112E-02
  rms(prec ) = 0.13559E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5911
  2.7810  2.1422  1.1070  1.1070  0.8186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4012.71739749
  Ewald energy   TEWEN  =    -58358.94267642
  -Hartree energ DENC   =    -38441.37470163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3376.79008219
  PAW double counting   =     76084.08662804   -94621.19058363
  entropy T*S    EENTRO =        -0.00255860
  eigenvalues    EBANDS =    -10143.40660691
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -212.84343514 eV

  energy without entropy =     -212.84087654  energy(sigma->0) =     -212.84279549


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




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


    POTLOK:  cpu time    0.0440: real time    0.0420
    SETDIJ:  cpu time    0.0400: real time    0.0430
     EDDAV:  cpu time   11.6487: real time   11.6799
       DOS:  cpu time    0.0040: real time    0.0031
    CHARGE:  cpu time    0.3440: real time    0.3465
    MIXING:  cpu time    0.0040: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time   12.0848: real time   12.1203

 eigenvalue-minimisations  : 10952
 total energy-change (2. order) :-0.8705671E-03  (-0.3371243E-03)
 number of electron     708.0000046 magnetization 
 augmentation part      377.8071672 magnetization 

 Broyden mixing:
  rms(total) = 0.56295E-02    rms(broyden)= 0.56213E-02
  rms(prec ) = 0.80016E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6988
  2.9568  2.4103  1.8623  1.0779  1.0779  0.8075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4012.71739749
  Ewald energy   TEWEN  =    -58358.94267642
  -Hartree energ DENC   =    -38442.67415156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3376.81987137
  PAW double counting   =     76079.29494995   -94616.25380077
  entropy T*S    EENTRO =        -0.00257092
  eigenvalues    EBANDS =    -10142.28290919
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -212.84430570 eV

  energy without entropy =     -212.84173478  energy(sigma->0) =     -212.84366297


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




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


    POTLOK:  cpu time    0.0400: real time    0.0424
    SETDIJ:  cpu time    0.0440: real time    0.0435
     EDDAV:  cpu time   11.4407: real time   11.4720
       DOS:  cpu time    0.0040: real time    0.0034
    CHARGE:  cpu time    0.3440: real time    0.3462
    MIXING:  cpu time    0.0000: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   11.8767: real time   11.9128

 eigenvalue-minimisations  : 10752
 total energy-change (2. order) :-0.7537769E-03  (-0.3839726E-03)
 number of electron     708.0000046 magnetization 
 augmentation part      377.8087375 magnetization 

 Broyden mixing:
  rms(total) = 0.19311E-02    rms(broyden)= 0.19073E-02
  rms(prec ) = 0.27094E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6889
  3.3265  2.5589  1.8917  1.0768  1.0768  1.0177  0.8738

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4012.71739749
  Ewald energy   TEWEN  =    -58358.94267642
  -Hartree energ DENC   =    -38444.42883499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3376.85835217
  PAW double counting   =     76074.23254602   -94610.82938979
  entropy T*S    EENTRO =        -0.00257032
  eigenvalues    EBANDS =    -10140.92946799
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -212.84505948 eV

  energy without entropy =     -212.84248916  energy(sigma->0) =     -212.84441690


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




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


    POTLOK:  cpu time    0.0400: real time    0.0420
    SETDIJ:  cpu time    0.0440: real time    0.0419
     EDDAV:  cpu time   11.0207: real time   11.0559
       DOS:  cpu time    0.0040: real time    0.0030
    CHARGE:  cpu time    0.3480: real time    0.3467
    MIXING:  cpu time    0.0000: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time   11.4567: real time   11.4958

 eigenvalue-minimisations  : 10200
 total energy-change (2. order) :-0.8199965E-04  (-0.3532668E-04)
 number of electron     708.0000046 magnetization 
 augmentation part      377.8088109 magnetization 

 Broyden mixing:
  rms(total) = 0.90140E-03    rms(broyden)= 0.85055E-03
  rms(prec ) = 0.11522E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6574
  3.4500  2.5508  1.8168  1.3602  1.1144  1.1144  0.9263  0.9263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4012.71739749
  Ewald energy   TEWEN  =    -58358.94267642
  -Hartree energ DENC   =    -38444.78540280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3376.86710789
  PAW double counting   =     76072.40083837   -94608.74108630
  entropy T*S    EENTRO =        -0.00259460
  eigenvalues    EBANDS =    -10140.83830945
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -212.84514148 eV

  energy without entropy =     -212.84254688  energy(sigma->0) =     -212.84449283


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




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


    POTLOK:  cpu time    0.0400: real time    0.0428
    SETDIJ:  cpu time    0.0440: real time    0.0431
     EDDAV:  cpu time   11.0167: real time   11.0481
       DOS:  cpu time    0.0040: real time    0.0032
    CHARGE:  cpu time    0.3440: real time    0.3448
    MIXING:  cpu time    0.0040: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time   11.4567: real time   11.4887

 eigenvalue-minimisations  : 10192
 total energy-change (2. order) :-0.8802017E-05  (-0.3950965E-05)
 number of electron     708.0000046 magnetization 
 augmentation part      377.8084273 magnetization 

 Broyden mixing:
  rms(total) = 0.47159E-03    rms(broyden)= 0.36656E-03
  rms(prec ) = 0.49945E-03
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6634
  3.5323  2.5900  1.9365  1.9365  1.0762  1.0762  0.9555  0.9337  0.9337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4012.71739749
  Ewald energy   TEWEN  =    -58358.94267642
  -Hartree energ DENC   =    -38444.78332937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3376.86747371
  PAW double counting   =     76072.54580413   -94608.85425636
  entropy T*S    EENTRO =        -0.00260617
  eigenvalues    EBANDS =    -10140.87254163
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -212.84515028 eV

  energy without entropy =     -212.84254411  energy(sigma->0) =     -212.84449874


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




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


    POTLOK:  cpu time    0.0400: real time    0.0425
    SETDIJ:  cpu time    0.0440: real time    0.0429
     EDDAV:  cpu time   12.0568: real time   12.0900
       DOS:  cpu time    0.0000: real time    0.0031
    CHARGE:  cpu time    0.3440: real time    0.3445
    MIXING:  cpu time    0.0040: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time   12.4888: real time   12.5297

 eigenvalue-minimisations  : 11544
 total energy-change (2. order) :-0.6284390E-05  (-0.3268865E-05)
 number of electron     708.0000046 magnetization 
 augmentation part      377.8086389 magnetization 

 Broyden mixing:
  rms(total) = 0.34810E-03    rms(broyden)= 0.18206E-03
  rms(prec ) = 0.23963E-03
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6357
  3.6228  2.6920  2.1245  1.4837  1.4837  1.1451  1.1451  0.9027  0.8789  0.8789

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4012.71739749
  Ewald energy   TEWEN  =    -58358.94267642
  -Hartree energ DENC   =    -38444.81928106
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3376.86804234
  PAW double counting   =     76072.70685514   -94608.98735812
  entropy T*S    EENTRO =        -0.00261013
  eigenvalues    EBANDS =    -10140.86511014
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -212.84515657 eV

  energy without entropy =     -212.84254643  energy(sigma->0) =     -212.84450403


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




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


    POTLOK:  cpu time    0.0440: real time    0.0426
    SETDIJ:  cpu time    0.0440: real time    0.0433
     EDDAV:  cpu time   12.3968: real time   12.4343
       DOS:  cpu time    0.0040: real time    0.0031
    CHARGE:  cpu time    0.3440: real time    0.3459
    MIXING:  cpu time    0.0040: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time   12.8368: real time   12.8759

 eigenvalue-minimisations  : 12032
 total energy-change (2. order) :-0.1186898E-05  (-0.1779509E-06)
 number of electron     708.0000046 magnetization 
 augmentation part      377.8086285 magnetization 

 Broyden mixing:
  rms(total) = 0.30941E-03    rms(broyden)= 0.87959E-04
  rms(prec ) = 0.11761E-03
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6690
  3.7248  2.7274  2.2835  1.9107  1.6530  1.1702  1.0897  1.0897  0.9173  0.8963
  0.8963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4012.71739749
  Ewald energy   TEWEN  =    -58358.94267642
  -Hartree energ DENC   =    -38444.85495743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3376.86876248
  PAW double counting   =     76072.87347112   -94609.16930148
  entropy T*S    EENTRO =        -0.00260861
  eigenvalues    EBANDS =    -10140.81482924
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -212.84515775 eV

  energy without entropy =     -212.84254914  energy(sigma->0) =     -212.84450560


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




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


    POTLOK:  cpu time    0.0440: real time    0.0422
    SETDIJ:  cpu time    0.0400: real time    0.0436
     EDDAV:  cpu time   10.7407: real time   10.7748
       DOS:  cpu time    0.0040: real time    0.0031
    CHARGE:  cpu time    0.3480: real time    0.3477
    MIXING:  cpu time    0.0000: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   11.1807: real time   11.2171

 eigenvalue-minimisations  :  9856
 total energy-change (2. order) :-0.5526235E-06  (-0.9320763E-07)
 number of electron     708.0000046 magnetization 
 augmentation part      377.8085865 magnetization 

 Broyden mixing:
  rms(total) = 0.30048E-03    rms(broyden)= 0.47895E-04
  rms(prec ) = 0.57881E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6837
  3.7868  2.9011  2.5313  2.0494  1.6509  1.2022  1.2022  1.0491  1.0491  0.9014
  0.9402  0.9402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4012.71739749
  Ewald energy   TEWEN  =    -58358.94267642
  -Hartree energ DENC   =    -38444.85845016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3376.86896401
  PAW double counting   =     76072.96461916   -94609.28005404
  entropy T*S    EENTRO =        -0.00260811
  eigenvalues    EBANDS =    -10140.79193458
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -212.84515830 eV

  energy without entropy =     -212.84255019  energy(sigma->0) =     -212.84450628


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




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


    POTLOK:  cpu time    0.0400: real time    0.0426
    SETDIJ:  cpu time    0.0440: real time    0.0424
     EDDAV:  cpu time   10.8967: real time   10.9285
       DOS:  cpu time    0.0000: real time    0.0029
    CHARGE:  cpu time    0.3480: real time    0.3482
    MIXING:  cpu time    0.0040: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time   11.3367: real time   11.3707

 eigenvalue-minimisations  :  9992
 total energy-change (2. order) :-0.8501229E-07  (-0.1131066E-07)
 number of electron     708.0000046 magnetization 
 augmentation part      377.8085670 magnetization 

 Broyden mixing:
  rms(total) = 0.29691E-03    rms(broyden)= 0.12849E-04
  rms(prec ) = 0.17010E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6802
  3.8021  2.9685  2.5118  1.9918  1.9918  1.3699  1.1801  1.1801  1.0767  1.0767
  0.8730  0.9101  0.9101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4012.71739749
  Ewald energy   TEWEN  =    -58358.94267642
  -Hartree energ DENC   =    -38444.85648740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3376.86886183
  PAW double counting   =     76072.98556902   -94609.30356567
  entropy T*S    EENTRO =        -0.00260817
  eigenvalues    EBANDS =    -10140.79123343
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -212.84515839 eV

  energy without entropy =     -212.84255022  energy(sigma->0) =     -212.84450635


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




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


    POTLOK:  cpu time    0.0440: real time    0.0422
    SETDIJ:  cpu time    0.0400: real time    0.0425
     EDDAV:  cpu time   11.3527: real time   11.3857
       DOS:  cpu time    0.0040: real time    0.0031
    CHARGE:  cpu time    0.3480: real time    0.3478
    MIXING:  cpu time    0.0040: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time   11.7927: real time   11.8274

 eigenvalue-minimisations  : 10624
 total energy-change (2. order) : 0.9225914E-08  (-0.6288960E-08)
 number of electron     708.0000046 magnetization 
 augmentation part      377.8085543 magnetization 

 Broyden mixing:
  rms(total) = 0.29676E-03    rms(broyden)= 0.87898E-05
  rms(prec ) = 0.10991E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6877
  3.8141  2.9845  2.3511  2.3102  2.3102  1.4641  1.4641  1.0567  1.0567  0.9235
  0.9961  0.9961  0.9501  0.9501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4012.71739749
  Ewald energy   TEWEN  =    -58358.94267642
  -Hartree energ DENC   =    -38444.85420187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3376.86873360
  PAW double counting   =     76072.98317091   -94609.29851065
  entropy T*S    EENTRO =        -0.00260829
  eigenvalues    EBANDS =    -10140.79604749
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -212.84515838 eV

  energy without entropy =     -212.84255009  energy(sigma->0) =     -212.84450631


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




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


    POTLOK:  cpu time    0.0400: real time    0.0425
    SETDIJ:  cpu time    0.0440: real time    0.0434
     EDDAV:  cpu time    9.2406: real time    9.2688
       DOS:  cpu time    0.0040: real time    0.0034
    CHARGE:  cpu time    0.3480: real time    0.3466
    MIXING:  cpu time    0.0000: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    9.6766: real time    9.7109

 eigenvalue-minimisations  :  7832
 total energy-change (2. order) : 0.1196167E-07  (-0.8611363E-09)
 number of electron     708.0000046 magnetization 
 augmentation part      377.8085568 magnetization 

 Broyden mixing:
  rms(total) = 0.29665E-03    rms(broyden)= 0.28888E-05
  rms(prec ) = 0.38052E-05
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6833
  3.8358  3.1979  2.5996  2.4624  1.7784  1.7784  1.3447  1.3447  1.0827  1.0827
  0.9551  0.9551  0.9000  0.9660  0.9660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4012.71739749
  Ewald energy   TEWEN  =    -58358.94267642
  -Hartree energ DENC   =    -38444.85311337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3376.86867972
  PAW double counting   =     76072.97893649   -94609.29331926
  entropy T*S    EENTRO =        -0.00260832
  eigenvalues    EBANDS =    -10140.79803905
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -212.84515837 eV

  energy without entropy =     -212.84255005  energy(sigma->0) =     -212.84450629


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




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


    POTLOK:  cpu time    0.0400: real time    0.0424
    SETDIJ:  cpu time    0.0440: real time    0.0433
     EDDAV:  cpu time    7.3285: real time    7.4117
       DOS:  cpu time    0.0040: real time    0.0030
    CHARGE:  cpu time    0.3440: real time    0.3453
    MIXING:  cpu time    0.0040: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    7.7685: real time    7.8532

 eigenvalue-minimisations  :  5200
 total energy-change (2. order) :-0.6781192E-08  (-0.1019826E-09)
 number of electron     708.0000046 magnetization 
 augmentation part      377.8085544 magnetization 

 Broyden mixing:
  rms(total) = 0.29664E-03    rms(broyden)= 0.17064E-05
  rms(prec ) = 0.20138E-05
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6941
  3.8449  3.1436  2.5415  2.2587  2.2587  2.2237  1.3625  1.3625  1.2756  1.0500
  1.0500  0.9397  0.9397  1.0470  0.9042  0.9042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4012.71739749
  Ewald energy   TEWEN  =    -58358.94267642
  -Hartree energ DENC   =    -38444.85303736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3376.86868925
  PAW double counting   =     76072.97938843   -94609.29441682
  entropy T*S    EENTRO =        -0.00260832
  eigenvalues    EBANDS =    -10140.79747897
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -212.84515838 eV

  energy without entropy =     -212.84255006  energy(sigma->0) =     -212.84450630


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




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


    POTLOK:  cpu time    0.0440: real time    0.0421
    SETDIJ:  cpu time    0.0400: real time    0.0438
     EDDAV:  cpu time    7.2325: real time    7.2575
       DOS:  cpu time    0.0040: real time    0.0037
    CHARGE:  cpu time    0.3480: real time    0.3464
    MIXING:  cpu time    0.0000: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    7.6725: real time    7.7001

 eigenvalue-minimisations  :  5040
 total energy-change (2. order) :-0.4030881E-08  (-0.6362990E-10)
 number of electron     708.0000046 magnetization 
 augmentation part      377.8085544 magnetization 

 Broyden mixing:
  rms(total) = 0.29664E-03    rms(broyden)= 0.10974E-05
  rms(prec ) = 0.13208E-05
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6717
  3.8572  3.3276  2.7250  2.3933  2.0572  2.0572  1.5582  1.5582  1.1320  1.1320
  1.0609  1.0609  0.9213  0.9213  0.9213  0.8678  0.8678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4012.71739749
  Ewald energy   TEWEN  =    -58358.94267642
  -Hartree energ DENC   =    -38444.85321247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3376.86869830
  PAW double counting   =     76072.97974829   -94609.29489006
  entropy T*S    EENTRO =        -0.00260831
  eigenvalues    EBANDS =    -10140.79719955
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -212.84515838 eV

  energy without entropy =     -212.84255007  energy(sigma->0) =     -212.84450630


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




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


    POTLOK:  cpu time    0.0400: real time    0.0426
    SETDIJ:  cpu time    0.0440: real time    0.0429
     EDDAV:  cpu time    7.1364: real time    7.1579
       DOS:  cpu time    0.0040: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    7.2285: real time    7.2502

 eigenvalue-minimisations  :  4984
 total energy-change (2. order) :-0.5820766E-10  (-0.3147919E-10)
 number of electron     708.0000046 magnetization 
 augmentation part      377.8085544 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4012.71739749
  Ewald energy   TEWEN  =    -58358.94267642
  -Hartree energ DENC   =    -38444.85313917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3376.86869327
  PAW double counting   =     76072.97950333   -94609.29450932
  entropy T*S    EENTRO =        -0.00260831
  eigenvalues    EBANDS =    -10140.79740359
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -212.84515838 eV

  energy without entropy =     -212.84255007  energy(sigma->0) =     -212.84450630


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




 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 -38.7423       2 -38.7423       3 -39.2169       4 -39.2169       5 -39.2169
       6 -39.2169       7 -39.2169       8 -39.2169       9 -31.2040      10 -31.1159
      11 -31.1159      12 -31.1159      13 -31.1159      14 -31.2040      15 -31.1159
      16 -31.1159      17 -31.2040      18 -31.1159      19 -31.1159      20 -31.1159
      21 -31.1159      22 -31.2040      23 -31.1159      24 -31.1159      25 -32.7336
      26 -32.7336      27 -32.7336      28 -32.7336      29 -32.7336      30 -32.7336
      31 -32.4027      32 -32.4278      33 -32.4278      34 -32.4027      35 -32.4027
      36 -32.4278      37 -32.4278      38 -32.4027      39 -32.4027      40 -32.4278
      41 -32.4278      42 -32.4027      43 -32.4278      44 -32.4027      45 -32.4027
      46 -32.4278      47 -32.4278      48 -32.4027      49 -32.4027      50 -32.4278
      51 -32.4027      52 -32.4278      53 -32.4278      54 -32.4027
 
 
 
 E-fermi :   2.0071     XC(G=0):  -9.0831     alpha+bet : -7.6764


 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -26.8110      2.00000
      2     -26.8108      2.00000
      3     -26.8103      2.00000
      4     -26.8103      2.00000
      5     -26.8102      2.00000
      6     -26.8102      2.00000
      7     -26.3562      2.00000
      8     -26.3562      2.00000
      9     -22.6380      2.00000
     10     -22.6380      2.00000
     11     -22.6380      2.00000
     12     -22.6376      2.00000
     13     -22.6376      2.00000
     14     -22.6376      2.00000
     15     -22.6343      2.00000
     16     -22.6343      2.00000
     17     -22.6342      2.00000
     18     -22.6337      2.00000
     19     -22.6337      2.00000
     20     -22.6337      2.00000
     21     -22.6291      2.00000
     22     -22.6291      2.00000
     23     -22.6291      2.00000
     24     -22.6291      2.00000
     25     -22.6290      2.00000
     26     -22.6290      2.00000
     27     -22.6162      2.00000
     28     -22.6162      2.00000
     29     -22.6162      2.00000
     30     -22.6156      2.00000
     31     -22.6156      2.00000
     32     -22.6156      2.00000
     33     -22.6141      2.00000
     34     -22.6141      2.00000
     35     -22.6141      2.00000
     36     -22.6141      2.00000
     37     -22.6140      2.00000
     38     -22.6140      2.00000
     39     -22.3826      2.00000
     40     -22.3824      2.00000
     41     -22.3824      2.00000
     42     -22.3824      2.00000
     43     -22.3823      2.00000
     44     -22.3823      2.00000
     45     -22.3823      2.00000
     46     -22.3823      2.00000
     47     -22.3822      2.00000
     48     -22.3807      2.00000
     49     -22.3805      2.00000
     50     -22.3805      2.00000
     51     -22.3547      2.00000
     52     -22.3547      2.00000
     53     -22.3545      2.00000
     54     -22.3482      2.00000
     55     -22.3480      2.00000
     56     -22.3480      2.00000
     57     -22.3474      2.00000
     58     -22.3474      2.00000
     59     -22.3474      2.00000
     60     -22.3454      2.00000
     61     -22.3454      2.00000
     62     -22.3450      2.00000
     63     -22.3243      2.00000
     64     -22.3243      2.00000
     65     -22.3243      2.00000
     66     -22.3238      2.00000
     67     -22.3237      2.00000
     68     -22.3237      2.00000
     69     -22.3235      2.00000
     70     -22.3235      2.00000
     71     -22.3235      2.00000
     72     -22.3235      2.00000
     73     -22.3234      2.00000
     74     -22.3234      2.00000
     75     -22.3115      2.00000
     76     -22.3114      2.00000
     77     -22.3114      2.00000
     78     -22.3065      2.00000
     79     -22.3063      2.00000
     80     -22.3063      2.00000
     81     -22.3059      2.00000
     82     -22.3056      2.00000
     83     -22.3056      2.00000
     84     -22.3040      2.00000
     85     -22.3037      2.00000
     86     -22.3036      2.00000
     87     -22.3036      2.00000
     88     -22.3035      2.00000
     89     -22.3035      2.00000
     90     -22.3031      2.00000
     91     -22.3031      2.00000
     92     -22.3030      2.00000
     93     -22.3028      2.00000
     94     -22.3028      2.00000
     95     -22.3027      2.00000
     96     -22.3024      2.00000
     97     -22.3024      2.00000
     98     -22.3020      2.00000
     99     -22.3010      2.00000
    100     -22.3008      2.00000
    101     -22.3008      2.00000
    102     -22.3003      2.00000
    103     -22.3001      2.00000
    104     -22.3001      2.00000
    105     -22.2998      2.00000
    106     -22.2994      2.00000
    107     -22.2994      2.00000
    108     -22.2982      2.00000
    109     -22.2982      2.00000
    110     -22.2978      2.00000
    111     -22.2916      2.00000
    112     -22.2913      2.00000
    113     -22.2913      2.00000
    114     -22.2911      2.00000
    115     -22.2911      2.00000
    116     -22.2908      2.00000
    117     -22.2908      2.00000
    118     -22.2904      2.00000
    119     -22.2904      2.00000
    120     -22.2894      2.00000
    121     -22.2889      2.00000
    122     -22.2889      2.00000
    123     -22.2840      2.00000
    124     -22.2840      2.00000
    125     -22.2839      2.00000
    126     -22.2839      2.00000
    127     -22.2839      2.00000
    128     -22.2837      2.00000
    129     -22.2834      2.00000
    130     -22.2834      2.00000
    131     -22.2834      2.00000
    132     -22.2833      2.00000
    133     -22.2833      2.00000
    134     -22.2831      2.00000
    135     -22.2792      2.00000
    136     -22.2792      2.00000
    137     -22.2790      2.00000
    138     -22.2787      2.00000
    139     -22.2787      2.00000
    140     -22.2784      2.00000
    141     -22.2778      2.00000
    142     -22.2778      2.00000
    143     -22.2777      2.00000
    144     -22.2774      2.00000
    145     -22.2774      2.00000
    146     -22.2773      2.00000
    147     -22.2676      2.00000
    148     -22.2675      2.00000
    149     -22.2675      2.00000
    150     -22.2674      2.00000
    151     -22.2674      2.00000
    152     -22.2674      2.00000
    153     -22.2673      2.00000
    154     -22.2673      2.00000
    155     -22.2671      2.00000
    156     -22.2669      2.00000
    157     -22.2669      2.00000
    158     -22.2669      2.00000
    159     -12.7128      2.00000
    160     -12.7113      2.00000
    161     -12.6475      2.00000
    162     -12.6475      2.00000
    163     -12.6474      2.00000
    164     -12.6474      2.00000
    165     -12.6233      2.00000
    166     -12.6233      2.00000
    167     -12.6186      2.00000
    168     -12.6169      2.00000
    169     -12.6169      2.00000
    170     -12.6169      2.00000
    171     -12.5832      2.00000
    172     -12.5832      2.00000
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    174     -12.5831      2.00000
    175     -12.5710      2.00000
    176     -12.5710      2.00000
    177     -12.5709      2.00000
    178     -12.5709      2.00000
    179     -12.5264      2.00000
    180     -12.5264      2.00000
    181     -12.5249      2.00000
    182     -12.5229      2.00000
    183     -12.5228      2.00000
    184     -12.5228      2.00000
    185     -12.5188      2.00000
    186     -12.5170      2.00000
    187     -12.5170      2.00000
    188     -12.5145      2.00000
    189     -12.5143      2.00000
    190     -12.5143      2.00000
    191     -12.4977      2.00000
    192     -12.4977      2.00000
    193     -12.4976      2.00000
    194     -12.4976      2.00000
    195     -12.4812      2.00000
    196     -12.4812      2.00000
    197     -12.4811      2.00000
    198     -12.4787      2.00000
    199     -12.4787      2.00000
    200     -12.4772      2.00000
    201     -12.4761      2.00000
    202     -12.4755      2.00000
    203     -12.4755      2.00000
    204     -12.4744      2.00000
    205     -12.4738      2.00000
    206     -12.4738      2.00000
    207     -12.4675      2.00000
    208     -12.4669      2.00000
    209     -12.4669      2.00000
    210     -12.4647      2.00000
    211     -12.4647      2.00000
    212     -12.4644      2.00000
    213     -12.4635      2.00000
    214     -12.4626      2.00000
    215     -12.4606      2.00000
    216     -12.4597      2.00000
    217     -12.4597      2.00000
    218     -12.4569      2.00000
    219     -12.4569      2.00000
    220     -12.4565      2.00000
    221     -12.3901      2.00000
    222     -12.3901      2.00000
    223     -12.3897      2.00000
    224     -12.3874      2.00000
    225     -12.3874      2.00000
    226     -12.3853      2.00000
    227     -12.3838      2.00000
    228     -12.3816      2.00000
    229     -12.3816      2.00000
    230     -12.3809      2.00000
    231     -12.3806      2.00000
    232     -12.3806      2.00000
    233     -12.3364      2.00000
    234     -12.3364      2.00000
    235     -12.3314      2.00000
    236     -12.3282      2.00000
    237     -12.3279      2.00000
    238     -12.3279      2.00000
    239     -12.1355      2.00000
    240     -12.1294      2.00000
    241     -12.0923      2.00000
    242     -12.0923      2.00000
    243     -12.0867      2.00000
    244     -12.0867      2.00000
    245     -12.0634      2.00000
    246     -12.0622      2.00000
    247     -12.0515      2.00000
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    250     -12.0458      2.00000
    251     -12.0458      2.00000
    252     -12.0411      2.00000
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    254     -12.0372      2.00000
    255     -12.0321      2.00000
    256     -12.0321      2.00000
    257     -11.6538      2.00000
    258     -11.6532      2.00000
    259     -11.6518      2.00000
    260     -11.6518      2.00000
    261     -11.6508      2.00000
    262     -11.6508      2.00000
    263      -8.3431      2.00000
    264      -7.7992      2.00000
    265      -7.7992      2.00000
    266      -7.6738      2.00000
    267      -7.4827      2.00000
    268      -7.4827      2.00000
    269      -7.2606      2.00000
    270      -7.0829      2.00000
    271      -6.9981      2.00000
    272      -6.9939      2.00000
    273      -6.9939      2.00000
    274      -6.9427      2.00000
    275      -6.9427      2.00000
    276      -6.6262      2.00000
    277      -6.6262      2.00000
    278      -6.0199      2.00000
    279      -6.0199      2.00000
    280      -6.0133      2.00000
    281      -5.6975      2.00000
    282      -5.6506      2.00000
    283      -5.6061      2.00000
    284      -5.6061      2.00000
    285      -5.4853      2.00000
    286      -5.4853      2.00000
    287      -5.3407      2.00000
    288      -4.8136      2.00000
    289      -4.8136      2.00000
    290      -4.6372      2.00000
    291      -4.4675      2.00000
    292      -4.4675      2.00000
    293      -4.4436      2.00000
    294      -3.6348      2.00000
    295      -3.3638      2.00000
    296      -3.3638      2.00000
    297      -3.0995      2.00000
    298      -2.7882      2.00000
    299      -2.7484      2.00000
    300      -2.7484      2.00000
    301      -2.5168      2.00000
    302      -2.4874      2.00000
    303      -2.3518      2.00000
    304      -2.3518      2.00000
    305      -2.3207      2.00000
    306      -2.2470      2.00000
    307      -2.1966      2.00000
    308      -2.1966      2.00000
    309      -0.8486      2.00000
    310      -0.8486      2.00000
    311      -0.7347      2.00000
    312      -0.7347      2.00000
    313      -0.6829      2.00000
    314      -0.6542      2.00000
    315      -0.6063      2.00000
    316      -0.6063      2.00000
    317      -0.2691      2.00000
    318      -0.2403      2.00000
    319      -0.2403      2.00000
    320      -0.2128      2.00000
    321      -0.2128      2.00000
    322      -0.0999      2.00000
    323      -0.0383      2.00000
    324      -0.0383      2.00000
    325       0.0215      2.00000
    326       0.1431      2.00000
    327       0.1431      2.00000
    328       0.2027      2.00000
    329       0.2043      2.00000
    330       0.3162      2.00000
    331       0.3162      2.00000
    332       0.4713      2.00000
    333       0.4713      2.00000
    334       0.5215      2.00000
    335       0.5333      2.00000
    336       0.5333      2.00000
    337       0.6499      2.00000
    338       0.8203      2.00000
    339       0.8203      2.00000
    340       0.9641      2.00000
    341       0.9641      2.00000
    342       1.0142      2.00000
    343       1.0746      2.00000
    344       1.1837      2.00000
    345       1.1837      2.00000
    346       1.2367      2.00000
    347       1.3394      1.99989
    348       1.3394      1.99989
    349       1.6201      1.99064
    350       1.6737      2.00268
    351       1.6737      2.00268
    352       1.7994      2.09935
    353       1.7994      2.09935
    354       2.2111     -0.10088
    355       2.2304     -0.08971
    356       2.2304     -0.08971
    357       2.5732      0.00126
    358       2.5732      0.00126
    359       2.5801      0.00109
    360       2.6380      0.00028
    361       2.6715      0.00012
    362       2.6715      0.00012
    363       2.7173      0.00003
    364       2.7847      0.00000
    365       2.8919      0.00000
    366       3.0708      0.00000
    367       3.0708      0.00000
    368       3.2548      0.00000
    369       3.2728      0.00000
    370       3.2728      0.00000
    371       3.4318      0.00000
    372       3.4318      0.00000
    373       3.5129      0.00000
    374       3.5129      0.00000
    375       3.5764      0.00000
    376       3.7499      0.00000
    377       3.7499      0.00000
    378       3.7535      0.00000
    379       3.7716      0.00000
    380       3.9971      0.00000
    381       3.9971      0.00000
    382       4.1101      0.00000
    383       4.1101      0.00000
    384       4.1558      0.00000
    385       4.1558      0.00000
    386       4.1810      0.00000
    387       4.2412      0.00000
    388       4.3165      0.00000
    389       4.4315      0.00000
    390       4.4315      0.00000
    391       4.5016      0.00000
    392       4.5538      0.00000
    393       4.5538      0.00000
    394       4.6251      0.00000
    395       4.6251      0.00000
    396       4.6422      0.00000
    397       4.6491      0.00000
    398       4.6865      0.00000
    399       4.6865      0.00000
    400       4.7142      0.00000
    401       4.8456      0.00000
    402       4.8456      0.00000
    403       4.8610      0.00000
    404       4.8862      0.00000
    405       4.8862      0.00000
    406       5.0138      0.00000
    407       5.1131      0.00000
    408       5.1131      0.00000
    409       5.1185      0.00000
    410       5.1384      0.00000
    411       5.1932      0.00000
    412       5.1932      0.00000
    413       5.2872      0.00000
    414       5.2872      0.00000
    415       5.3078      0.00000
    416       5.5198      0.00000
    417       5.5198      0.00000
    418       5.5872      0.00000
    419       5.6233      0.00000
    420       5.7044      0.00000
    421       5.7045      0.00000
    422       5.7724      0.00000
    423       5.8717      0.00000
    424       5.8778      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -26.8110      2.00000
      2     -26.8108      2.00000
      3     -26.8103      2.00000
      4     -26.8103      2.00000
      5     -26.8102      2.00000
      6     -26.8102      2.00000
      7     -26.3562      2.00000
      8     -26.3562      2.00000
      9     -22.6380      2.00000
     10     -22.6380      2.00000
     11     -22.6379      2.00000
     12     -22.6377      2.00000
     13     -22.6376      2.00000
     14     -22.6376      2.00000
     15     -22.6343      2.00000
     16     -22.6342      2.00000
     17     -22.6341      2.00000
     18     -22.6339      2.00000
     19     -22.6337      2.00000
     20     -22.6337      2.00000
     21     -22.6291      2.00000
     22     -22.6291      2.00000
     23     -22.6291      2.00000
     24     -22.6291      2.00000
     25     -22.6290      2.00000
     26     -22.6290      2.00000
     27     -22.6162      2.00000
     28     -22.6162      2.00000
     29     -22.6160      2.00000
     30     -22.6158      2.00000
     31     -22.6156      2.00000
     32     -22.6156      2.00000
     33     -22.6141      2.00000
     34     -22.6141      2.00000
     35     -22.6141      2.00000
     36     -22.6141      2.00000
     37     -22.6140      2.00000
     38     -22.6140      2.00000
     39     -22.3825      2.00000
     40     -22.3824      2.00000
     41     -22.3824      2.00000
     42     -22.3824      2.00000
     43     -22.3823      2.00000
     44     -22.3823      2.00000
     45     -22.3823      2.00000
     46     -22.3822      2.00000
     47     -22.3818      2.00000
     48     -22.3811      2.00000
     49     -22.3806      2.00000
     50     -22.3806      2.00000
     51     -22.3547      2.00000
     52     -22.3546      2.00000
     53     -22.3527      2.00000
     54     -22.3498      2.00000
     55     -22.3481      2.00000
     56     -22.3481      2.00000
     57     -22.3474      2.00000
     58     -22.3474      2.00000
     59     -22.3471      2.00000
     60     -22.3464      2.00000
     61     -22.3453      2.00000
     62     -22.3452      2.00000
     63     -22.3243      2.00000
     64     -22.3243      2.00000
     65     -22.3241      2.00000
     66     -22.3240      2.00000
     67     -22.3238      2.00000
     68     -22.3238      2.00000
     69     -22.3235      2.00000
     70     -22.3235      2.00000
     71     -22.3235      2.00000
     72     -22.3235      2.00000
     73     -22.3234      2.00000
     74     -22.3234      2.00000
     75     -22.3115      2.00000
     76     -22.3114      2.00000
     77     -22.3095      2.00000
     78     -22.3074      2.00000
     79     -22.3064      2.00000
     80     -22.3063      2.00000
     81     -22.3057      2.00000
     82     -22.3057      2.00000
     83     -22.3053      2.00000
     84     -22.3045      2.00000
     85     -22.3039      2.00000
     86     -22.3037      2.00000
     87     -22.3037      2.00000
     88     -22.3035      2.00000
     89     -22.3034      2.00000
     90     -22.3033      2.00000
     91     -22.3031      2.00000
     92     -22.3030      2.00000
     93     -22.3029      2.00000
     94     -22.3028      2.00000
     95     -22.3026      2.00000
     96     -22.3025      2.00000
     97     -22.3024      2.00000
     98     -22.3021      2.00000
     99     -22.3009      2.00000
    100     -22.3008      2.00000
    101     -22.3006      2.00000
    102     -22.3002      2.00000
    103     -22.3002      2.00000
    104     -22.3001      2.00000
    105     -22.2996      2.00000
    106     -22.2994      2.00000
    107     -22.2992      2.00000
    108     -22.2985      2.00000
    109     -22.2981      2.00000
    110     -22.2980      2.00000
    111     -22.2916      2.00000
    112     -22.2916      2.00000
    113     -22.2914      2.00000
    114     -22.2913      2.00000
    115     -22.2910      2.00000
    116     -22.2910      2.00000
    117     -22.2907      2.00000
    118     -22.2905      2.00000
    119     -22.2898      2.00000
    120     -22.2894      2.00000
    121     -22.2890      2.00000
    122     -22.2890      2.00000
    123     -22.2839      2.00000
    124     -22.2839      2.00000
    125     -22.2839      2.00000
    126     -22.2839      2.00000
    127     -22.2838      2.00000
    128     -22.2837      2.00000
    129     -22.2834      2.00000
    130     -22.2834      2.00000
    131     -22.2833      2.00000
    132     -22.2833      2.00000
    133     -22.2832      2.00000
    134     -22.2831      2.00000
    135     -22.2792      2.00000
    136     -22.2791      2.00000
    137     -22.2789      2.00000
    138     -22.2788      2.00000
    139     -22.2786      2.00000
    140     -22.2785      2.00000
    141     -22.2778      2.00000
    142     -22.2778      2.00000
    143     -22.2777      2.00000
    144     -22.2775      2.00000
    145     -22.2774      2.00000
    146     -22.2773      2.00000
    147     -22.2676      2.00000
    148     -22.2676      2.00000
    149     -22.2675      2.00000
    150     -22.2675      2.00000
    151     -22.2674      2.00000
    152     -22.2674      2.00000
    153     -22.2672      2.00000
    154     -22.2672      2.00000
    155     -22.2671      2.00000
    156     -22.2670      2.00000
    157     -22.2669      2.00000
    158     -22.2669      2.00000
    159     -12.7127      2.00000
    160     -12.7113      2.00000
    161     -12.6476      2.00000
    162     -12.6476      2.00000
    163     -12.6474      2.00000
    164     -12.6473      2.00000
    165     -12.6229      2.00000
    166     -12.6214      2.00000
    167     -12.6192      2.00000
    168     -12.6188      2.00000
    169     -12.6171      2.00000
    170     -12.6167      2.00000
    171     -12.5832      2.00000
    172     -12.5832      2.00000
    173     -12.5831      2.00000
    174     -12.5831      2.00000
    175     -12.5711      2.00000
    176     -12.5711      2.00000
    177     -12.5709      2.00000
    178     -12.5709      2.00000
    179     -12.5261      2.00000
    180     -12.5259      2.00000
    181     -12.5248      2.00000
    182     -12.5232      2.00000
    183     -12.5223      2.00000
    184     -12.5216      2.00000
    185     -12.5184      2.00000
    186     -12.5182      2.00000
    187     -12.5174      2.00000
    188     -12.5158      2.00000
    189     -12.5146      2.00000
    190     -12.5143      2.00000
    191     -12.4977      2.00000
    192     -12.4975      2.00000
    193     -12.4974      2.00000
    194     -12.4971      2.00000
    195     -12.4811      2.00000
    196     -12.4809      2.00000
    197     -12.4803      2.00000
    198     -12.4789      2.00000
    199     -12.4780      2.00000
    200     -12.4772      2.00000
    201     -12.4765      2.00000
    202     -12.4764      2.00000
    203     -12.4754      2.00000
    204     -12.4751      2.00000
    205     -12.4746      2.00000
    206     -12.4743      2.00000
    207     -12.4669      2.00000
    208     -12.4666      2.00000
    209     -12.4662      2.00000
    210     -12.4651      2.00000
    211     -12.4643      2.00000
    212     -12.4637      2.00000
    213     -12.4634      2.00000
    214     -12.4621      2.00000
    215     -12.4605      2.00000
    216     -12.4598      2.00000
    217     -12.4594      2.00000
    218     -12.4577      2.00000
    219     -12.4570      2.00000
    220     -12.4569      2.00000
    221     -12.3898      2.00000
    222     -12.3894      2.00000
    223     -12.3888      2.00000
    224     -12.3877      2.00000
    225     -12.3859      2.00000
    226     -12.3848      2.00000
    227     -12.3838      2.00000
    228     -12.3830      2.00000
    229     -12.3820      2.00000
    230     -12.3817      2.00000
    231     -12.3809      2.00000
    232     -12.3809      2.00000
    233     -12.3361      2.00000
    234     -12.3339      2.00000
    235     -12.3317      2.00000
    236     -12.3303      2.00000
    237     -12.3284      2.00000
    238     -12.3278      2.00000
    239     -12.1337      2.00000
    240     -12.1310      2.00000
    241     -12.0929      2.00000
    242     -12.0909      2.00000
    243     -12.0873      2.00000
    244     -12.0862      2.00000
    245     -12.0626      2.00000
    246     -12.0620      2.00000
    247     -12.0515      2.00000
    248     -12.0486      2.00000
    249     -12.0482      2.00000
    250     -12.0465      2.00000
    251     -12.0453      2.00000
    252     -12.0420      2.00000
    253     -12.0400      2.00000
    254     -12.0388      2.00000
    255     -12.0321      2.00000
    256     -12.0321      2.00000
    257     -11.6541      2.00000
    258     -11.6530      2.00000
    259     -11.6521      2.00000
    260     -11.6516      2.00000
    261     -11.6509      2.00000
    262     -11.6506      2.00000
    263      -8.2280      2.00000
    264      -8.0163      2.00000
    265      -7.7297      2.00000
    266      -7.6669      2.00000
    267      -7.5447      2.00000
    268      -7.4915      2.00000
    269      -7.2002      2.00000
    270      -7.1773      2.00000
    271      -7.0482      2.00000
    272      -6.9978      2.00000
    273      -6.9742      2.00000
    274      -6.9721      2.00000
    275      -6.8172      2.00000
    276      -6.6624      2.00000
    277      -6.3689      2.00000
    278      -6.0117      2.00000
    279      -5.9608      2.00000
    280      -5.9416      2.00000
    281      -5.8821      2.00000
    282      -5.7751      2.00000
    283      -5.5862      2.00000
    284      -5.5638      2.00000
    285      -5.5029      2.00000
    286      -5.4531      2.00000
    287      -5.3559      2.00000
    288      -5.0755      2.00000
    289      -4.8014      2.00000
    290      -4.7653      2.00000
    291      -4.3642      2.00000
    292      -4.3490      2.00000
    293      -4.1922      2.00000
    294      -3.8848      2.00000
    295      -3.3251      2.00000
    296      -3.3001      2.00000
    297      -3.0301      2.00000
    298      -2.9032      2.00000
    299      -2.7041      2.00000
    300      -2.6815      2.00000
    301      -2.5110      2.00000
    302      -2.4437      2.00000
    303      -2.4105      2.00000
    304      -2.3647      2.00000
    305      -2.3101      2.00000
    306      -2.2847      2.00000
    307      -2.2048      2.00000
    308      -2.1980      2.00000
    309      -0.9300      2.00000
    310      -0.9095      2.00000
    311      -0.8114      2.00000
    312      -0.7930      2.00000
    313      -0.7577      2.00000
    314      -0.7197      2.00000
    315      -0.5192      2.00000
    316      -0.4612      2.00000
    317      -0.3256      2.00000
    318      -0.2415      2.00000
    319      -0.1697      2.00000
    320      -0.1669      2.00000
    321      -0.0979      2.00000
    322      -0.0911      2.00000
    323      -0.0169      2.00000
    324       0.0381      2.00000
    325       0.0740      2.00000
    326       0.1443      2.00000
    327       0.1789      2.00000
    328       0.2188      2.00000
    329       0.2966      2.00000
    330       0.3906      2.00000
    331       0.4368      2.00000
    332       0.4681      2.00000
    333       0.4971      2.00000
    334       0.6006      2.00000
    335       0.6295      2.00000
    336       0.6760      2.00000
    337       0.7112      2.00000
    338       0.7749      2.00000
    339       0.8277      2.00000
    340       0.8896      2.00000
    341       0.9346      2.00000
    342       1.0003      2.00000
    343       1.0143      2.00000
    344       1.1041      2.00000
    345       1.1366      2.00000
    346       1.1846      2.00000
    347       1.2547      1.99999
    348       1.3083      1.99996
    349       1.4901      1.99684
    350       1.5046      1.99600
    351       1.6126      1.99028
    352       1.6459      1.99400
    353       1.8715      2.02940
    354       1.9236      1.77420
    355       2.0221      0.84136
    356       2.2476     -0.07506
    357       2.4214      0.00972
    358       2.4275      0.00952
    359       2.5100      0.00397
    360       2.5314      0.00279
    361       2.7099      0.00004
    362       2.7152      0.00003
    363       2.7543      0.00001
    364       2.8824      0.00000
    365       3.0058      0.00000
    366       3.0069      0.00000
    367       3.1481      0.00000
    368       3.1717      0.00000
    369       3.2339      0.00000
    370       3.3165      0.00000
    371       3.3926      0.00000
    372       3.4781      0.00000
    373       3.5280      0.00000
    374       3.5568      0.00000
    375       3.6847      0.00000
    376       3.7385      0.00000
    377       3.7930      0.00000
    378       3.8040      0.00000
    379       3.9278      0.00000
    380       3.9876      0.00000
    381       4.0189      0.00000
    382       4.0712      0.00000
    383       4.1515      0.00000
    384       4.1573      0.00000
    385       4.1809      0.00000
    386       4.2196      0.00000
    387       4.2528      0.00000
    388       4.2825      0.00000
    389       4.3459      0.00000
    390       4.3669      0.00000
    391       4.5100      0.00000
    392       4.5295      0.00000
    393       4.5349      0.00000
    394       4.5560      0.00000
    395       4.5767      0.00000
    396       4.6893      0.00000
    397       4.7178      0.00000
    398       4.7583      0.00000
    399       4.8305      0.00000
    400       4.8368      0.00000
    401       4.8878      0.00000
    402       4.9057      0.00000
    403       4.9577      0.00000
    404       5.0621      0.00000
    405       5.0712      0.00000
    406       5.0790      0.00000
    407       5.1255      0.00000
    408       5.1436      0.00000
    409       5.1829      0.00000
    410       5.2133      0.00000
    411       5.2646      0.00000
    412       5.2869      0.00000
    413       5.3798      0.00000
    414       5.4427      0.00000
    415       5.4604      0.00000
    416       5.4760      0.00000
    417       5.5302      0.00000
    418       5.5778      0.00000
    419       5.6657      0.00000
    420       5.7011      0.00000
    421       5.7063      0.00000
    422       5.7514      0.00000
    423       5.7721      0.00000
    424       5.8949      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -26.8109      2.00000
      2     -26.8109      2.00000
      3     -26.8103      2.00000
      4     -26.8103      2.00000
      5     -26.8102      2.00000
      6     -26.8102      2.00000
      7     -26.3562      2.00000
      8     -26.3562      2.00000
      9     -22.6380      2.00000
     10     -22.6380      2.00000
     11     -22.6379      2.00000
     12     -22.6377      2.00000
     13     -22.6376      2.00000
     14     -22.6376      2.00000
     15     -22.6343      2.00000
     16     -22.6343      2.00000
     17     -22.6341      2.00000
     18     -22.6339      2.00000
     19     -22.6337      2.00000
     20     -22.6337      2.00000
     21     -22.6291      2.00000
     22     -22.6291      2.00000
     23     -22.6291      2.00000
     24     -22.6291      2.00000
     25     -22.6290      2.00000
     26     -22.6290      2.00000
     27     -22.6162      2.00000
     28     -22.6162      2.00000
     29     -22.6160      2.00000
     30     -22.6158      2.00000
     31     -22.6156      2.00000
     32     -22.6156      2.00000
     33     -22.6141      2.00000
     34     -22.6141      2.00000
     35     -22.6141      2.00000
     36     -22.6141      2.00000
     37     -22.6140      2.00000
     38     -22.6140      2.00000
     39     -22.3825      2.00000
     40     -22.3825      2.00000
     41     -22.3824      2.00000
     42     -22.3824      2.00000
     43     -22.3824      2.00000
     44     -22.3823      2.00000
     45     -22.3822      2.00000
     46     -22.3822      2.00000
     47     -22.3818      2.00000
     48     -22.3811      2.00000
     49     -22.3806      2.00000
     50     -22.3806      2.00000
     51     -22.3547      2.00000
     52     -22.3546      2.00000
     53     -22.3527      2.00000
     54     -22.3498      2.00000
     55     -22.3481      2.00000
     56     -22.3481      2.00000
     57     -22.3474      2.00000
     58     -22.3474      2.00000
     59     -22.3471      2.00000
     60     -22.3464      2.00000
     61     -22.3453      2.00000
     62     -22.3453      2.00000
     63     -22.3243      2.00000
     64     -22.3243      2.00000
     65     -22.3241      2.00000
     66     -22.3239      2.00000
     67     -22.3238      2.00000
     68     -22.3238      2.00000
     69     -22.3235      2.00000
     70     -22.3235      2.00000
     71     -22.3235      2.00000
     72     -22.3235      2.00000
     73     -22.3234      2.00000
     74     -22.3234      2.00000
     75     -22.3115      2.00000
     76     -22.3114      2.00000
     77     -22.3095      2.00000
     78     -22.3075      2.00000
     79     -22.3064      2.00000
     80     -22.3063      2.00000
     81     -22.3058      2.00000
     82     -22.3056      2.00000
     83     -22.3054      2.00000
     84     -22.3045      2.00000
     85     -22.3039      2.00000
     86     -22.3037      2.00000
     87     -22.3036      2.00000
     88     -22.3036      2.00000
     89     -22.3035      2.00000
     90     -22.3033      2.00000
     91     -22.3032      2.00000
     92     -22.3029      2.00000
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    424       5.9188      0.00000

 k-point     6 :      -0.3750    0.3750    0.1250
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      2     -26.8109      2.00000
      3     -26.8103      2.00000
      4     -26.8103      2.00000
      5     -26.8102      2.00000
      6     -26.8102      2.00000
      7     -26.3562      2.00000
      8     -26.3562      2.00000
      9     -22.6380      2.00000
     10     -22.6379      2.00000
     11     -22.6379      2.00000
     12     -22.6377      2.00000
     13     -22.6377      2.00000
     14     -22.6376      2.00000
     15     -22.6342      2.00000
     16     -22.6341      2.00000
     17     -22.6341      2.00000
     18     -22.6339      2.00000
     19     -22.6339      2.00000
     20     -22.6337      2.00000
     21     -22.6291      2.00000
     22     -22.6291      2.00000
     23     -22.6291      2.00000
     24     -22.6291      2.00000
     25     -22.6291      2.00000
     26     -22.6290      2.00000
     27     -22.6162      2.00000
     28     -22.6160      2.00000
     29     -22.6160      2.00000
     30     -22.6158      2.00000
     31     -22.6158      2.00000
     32     -22.6156      2.00000
     33     -22.6141      2.00000
     34     -22.6141      2.00000
     35     -22.6141      2.00000
     36     -22.6141      2.00000
     37     -22.6141      2.00000
     38     -22.6140      2.00000
     39     -22.3825      2.00000
     40     -22.3825      2.00000
     41     -22.3824      2.00000
     42     -22.3824      2.00000
     43     -22.3823      2.00000
     44     -22.3823      2.00000
     45     -22.3822      2.00000
     46     -22.3818      2.00000
     47     -22.3818      2.00000
     48     -22.3811      2.00000
     49     -22.3811      2.00000
     50     -22.3806      2.00000
     51     -22.3547      2.00000
     52     -22.3527      2.00000
     53     -22.3527      2.00000
     54     -22.3499      2.00000
     55     -22.3497      2.00000
     56     -22.3481      2.00000
     57     -22.3474      2.00000
     58     -22.3471      2.00000
     59     -22.3470      2.00000
     60     -22.3464      2.00000
     61     -22.3464      2.00000
     62     -22.3453      2.00000
     63     -22.3243      2.00000
     64     -22.3241      2.00000
     65     -22.3241      2.00000
     66     -22.3240      2.00000
     67     -22.3239      2.00000
     68     -22.3238      2.00000
     69     -22.3235      2.00000
     70     -22.3235      2.00000
     71     -22.3235      2.00000
     72     -22.3234      2.00000
     73     -22.3234      2.00000
     74     -22.3234      2.00000
     75     -22.3114      2.00000
     76     -22.3096      2.00000
     77     -22.3094      2.00000
     78     -22.3076      2.00000
     79     -22.3073      2.00000
     80     -22.3063      2.00000
     81     -22.3057      2.00000
     82     -22.3054      2.00000
     83     -22.3053      2.00000
     84     -22.3045      2.00000
     85     -22.3045      2.00000
     86     -22.3038      2.00000
     87     -22.3037      2.00000
     88     -22.3035      2.00000
     89     -22.3035      2.00000
     90     -22.3033      2.00000
     91     -22.3032      2.00000
     92     -22.3030      2.00000
     93     -22.3029      2.00000
     94     -22.3027      2.00000
     95     -22.3026      2.00000
     96     -22.3025      2.00000
     97     -22.3024      2.00000
     98     -22.3022      2.00000
     99     -22.3008      2.00000
    100     -22.3007      2.00000
    101     -22.3006      2.00000
    102     -22.3002      2.00000
    103     -22.3001      2.00000
    104     -22.3001      2.00000
    105     -22.2995      2.00000
    106     -22.2992      2.00000
    107     -22.2992      2.00000
    108     -22.2985      2.00000
    109     -22.2984      2.00000
    110     -22.2980      2.00000
    111     -22.2919      2.00000
    112     -22.2916      2.00000
    113     -22.2914      2.00000
    114     -22.2913      2.00000
    115     -22.2912      2.00000
    116     -22.2909      2.00000
    117     -22.2907      2.00000
    118     -22.2899      2.00000
    119     -22.2899      2.00000
    120     -22.2894      2.00000
    121     -22.2892      2.00000
    122     -22.2890      2.00000
    123     -22.2839      2.00000
    124     -22.2839      2.00000
    125     -22.2839      2.00000
    126     -22.2839      2.00000
    127     -22.2838      2.00000
    128     -22.2838      2.00000
    129     -22.2835      2.00000
    130     -22.2834      2.00000
    131     -22.2833      2.00000
    132     -22.2833      2.00000
    133     -22.2832      2.00000
    134     -22.2832      2.00000
    135     -22.2792      2.00000
    136     -22.2790      2.00000
    137     -22.2789      2.00000
    138     -22.2788      2.00000
    139     -22.2787      2.00000
    140     -22.2785      2.00000
    141     -22.2778      2.00000
    142     -22.2777      2.00000
    143     -22.2777      2.00000
    144     -22.2776      2.00000
    145     -22.2775      2.00000
    146     -22.2774      2.00000
    147     -22.2676      2.00000
    148     -22.2675      2.00000
    149     -22.2675      2.00000
    150     -22.2675      2.00000
    151     -22.2675      2.00000
    152     -22.2674      2.00000
    153     -22.2672      2.00000
    154     -22.2671      2.00000
    155     -22.2671      2.00000
    156     -22.2670      2.00000
    157     -22.2670      2.00000
    158     -22.2669      2.00000
    159     -12.7138      2.00000
    160     -12.7103      2.00000
    161     -12.6478      2.00000
    162     -12.6476      2.00000
    163     -12.6474      2.00000
    164     -12.6473      2.00000
    165     -12.6226      2.00000
    166     -12.6215      2.00000
    167     -12.6190      2.00000
    168     -12.6189      2.00000
    169     -12.6174      2.00000
    170     -12.6167      2.00000
    171     -12.5833      2.00000
    172     -12.5832      2.00000
    173     -12.5831      2.00000
    174     -12.5831      2.00000
    175     -12.5712      2.00000
    176     -12.5711      2.00000
    177     -12.5710      2.00000
    178     -12.5709      2.00000
    179     -12.5257      2.00000
    180     -12.5253      2.00000
    181     -12.5241      2.00000
    182     -12.5231      2.00000
    183     -12.5223      2.00000
    184     -12.5209      2.00000
    185     -12.5194      2.00000
    186     -12.5183      2.00000
    187     -12.5172      2.00000
    188     -12.5169      2.00000
    189     -12.5155      2.00000
    190     -12.5146      2.00000
    191     -12.4976      2.00000
    192     -12.4974      2.00000
    193     -12.4972      2.00000
    194     -12.4968      2.00000
    195     -12.4808      2.00000
    196     -12.4802      2.00000
    197     -12.4792      2.00000
    198     -12.4789      2.00000
    199     -12.4785      2.00000
    200     -12.4771      2.00000
    201     -12.4768      2.00000
    202     -12.4767      2.00000
    203     -12.4765      2.00000
    204     -12.4753      2.00000
    205     -12.4749      2.00000
    206     -12.4748      2.00000
    207     -12.4667      2.00000
    208     -12.4660      2.00000
    209     -12.4658      2.00000
    210     -12.4649      2.00000
    211     -12.4644      2.00000
    212     -12.4629      2.00000
    213     -12.4627      2.00000
    214     -12.4618      2.00000
    215     -12.4613      2.00000
    216     -12.4592      2.00000
    217     -12.4589      2.00000
    218     -12.4587      2.00000
    219     -12.4574      2.00000
    220     -12.4572      2.00000
    221     -12.3892      2.00000
    222     -12.3890      2.00000
    223     -12.3880      2.00000
    224     -12.3868      2.00000
    225     -12.3857      2.00000
    226     -12.3843      2.00000
    227     -12.3841      2.00000
    228     -12.3835      2.00000
    229     -12.3827      2.00000
    230     -12.3824      2.00000
    231     -12.3822      2.00000
    232     -12.3811      2.00000
    233     -12.3359      2.00000
    234     -12.3341      2.00000
    235     -12.3309      2.00000
    236     -12.3304      2.00000
    237     -12.3289      2.00000
    238     -12.3280      2.00000
    239     -12.1325      2.00000
    240     -12.1318      2.00000
    241     -12.0929      2.00000
    242     -12.0910      2.00000
    243     -12.0869      2.00000
    244     -12.0857      2.00000
    245     -12.0626      2.00000
    246     -12.0621      2.00000
    247     -12.0505      2.00000
    248     -12.0480      2.00000
    249     -12.0472      2.00000
    250     -12.0469      2.00000
    251     -12.0463      2.00000
    252     -12.0438      2.00000
    253     -12.0399      2.00000
    254     -12.0369      2.00000
    255     -12.0348      2.00000
    256     -12.0320      2.00000
    257     -11.6548      2.00000
    258     -11.6526      2.00000
    259     -11.6523      2.00000
    260     -11.6514      2.00000
    261     -11.6511      2.00000
    262     -11.6504      2.00000
    263      -8.1179      2.00000
    264      -7.9510      2.00000
    265      -7.8814      2.00000
    266      -7.7403      2.00000
    267      -7.6279      2.00000
    268      -7.4866      2.00000
    269      -7.2950      2.00000
    270      -7.2686      2.00000
    271      -7.0056      2.00000
    272      -6.9762      2.00000
    273      -6.9065      2.00000
    274      -6.7487      2.00000
    275      -6.7428      2.00000
    276      -6.5822      2.00000
    277      -6.3493      2.00000
    278      -6.0718      2.00000
    279      -6.0420      2.00000
    280      -6.0069      2.00000
    281      -5.9366      2.00000
    282      -5.7188      2.00000
    283      -5.6672      2.00000
    284      -5.5782      2.00000
    285      -5.4850      2.00000
    286      -5.4569      2.00000
    287      -5.1888      2.00000
    288      -5.0698      2.00000
    289      -4.9601      2.00000
    290      -4.7452      2.00000
    291      -4.6247      2.00000
    292      -4.1262      2.00000
    293      -4.0844      2.00000
    294      -3.9005      2.00000
    295      -3.3485      2.00000
    296      -3.2231      2.00000
    297      -3.0177      2.00000
    298      -2.8817      2.00000
    299      -2.8315      2.00000
    300      -2.6651      2.00000
    301      -2.5417      2.00000
    302      -2.4495      2.00000
    303      -2.4117      2.00000
    304      -2.3691      2.00000
    305      -2.2907      2.00000
    306      -2.2718      2.00000
    307      -2.2393      2.00000
    308      -2.2211      2.00000
    309      -0.9667      2.00000
    310      -0.9623      2.00000
    311      -0.8386      2.00000
    312      -0.8059      2.00000
    313      -0.7521      2.00000
    314      -0.7303      2.00000
    315      -0.4046      2.00000
    316      -0.3882      2.00000
    317      -0.2816      2.00000
    318      -0.2637      2.00000
    319      -0.1407      2.00000
    320      -0.0393      2.00000
    321      -0.0034      2.00000
    322       0.0168      2.00000
    323       0.0352      2.00000
    324       0.0478      2.00000
    325       0.1153      2.00000
    326       0.2471      2.00000
    327       0.2903      2.00000
    328       0.3006      2.00000
    329       0.3313      2.00000
    330       0.3669      2.00000
    331       0.3890      2.00000
    332       0.4575      2.00000
    333       0.5035      2.00000
    334       0.5197      2.00000
    335       0.5872      2.00000
    336       0.6929      2.00000
    337       0.7022      2.00000
    338       0.7305      2.00000
    339       0.7886      2.00000
    340       0.8826      2.00000
    341       0.9159      2.00000
    342       0.9512      2.00000
    343       0.9678      2.00000
    344       1.0595      2.00000
    345       1.1405      2.00000
    346       1.1561      2.00000
    347       1.2574      1.99999
    348       1.2930      1.99997
    349       1.3667      1.99978
    350       1.4013      1.99948
    351       1.5063      1.99590
    352       1.5753      1.99105
    353       1.6707      2.00143
    354       1.7651      2.07372
    355       2.0668      0.41036
    356       2.1793     -0.09593
    357       2.3158     -0.01586
    358       2.3850      0.00859
    359       2.5452      0.00218
    360       2.5622      0.00157
    361       2.6482      0.00022
    362       2.7159      0.00003
    363       2.7866      0.00000
    364       2.8408      0.00000
    365       2.8674      0.00000
    366       3.0220      0.00000
    367       3.0716      0.00000
    368       3.1985      0.00000
    369       3.3147      0.00000
    370       3.3518      0.00000
    371       3.4272      0.00000
    372       3.5045      0.00000
    373       3.5945      0.00000
    374       3.6497      0.00000
    375       3.7083      0.00000
    376       3.7603      0.00000
    377       3.8160      0.00000
    378       3.8460      0.00000
    379       3.8990      0.00000
    380       3.9660      0.00000
    381       3.9906      0.00000
    382       4.0287      0.00000
    383       4.1157      0.00000
    384       4.1607      0.00000
    385       4.1830      0.00000
    386       4.2960      0.00000
    387       4.3154      0.00000
    388       4.3551      0.00000
    389       4.3956      0.00000
    390       4.4280      0.00000
    391       4.4448      0.00000
    392       4.4750      0.00000
    393       4.5826      0.00000
    394       4.6453      0.00000
    395       4.6516      0.00000
    396       4.6726      0.00000
    397       4.7639      0.00000
    398       4.8022      0.00000
    399       4.8145      0.00000
    400       4.8611      0.00000
    401       4.9025      0.00000
    402       4.9963      0.00000
    403       5.0234      0.00000
    404       5.0422      0.00000
    405       5.1163      0.00000
    406       5.1303      0.00000
    407       5.1544      0.00000
    408       5.2072      0.00000
    409       5.2618      0.00000
    410       5.3059      0.00000
    411       5.3424      0.00000
    412       5.3860      0.00000
    413       5.4016      0.00000
    414       5.4123      0.00000
    415       5.4703      0.00000
    416       5.5044      0.00000
    417       5.5421      0.00000
    418       5.5836      0.00000
    419       5.6092      0.00000
    420       5.6914      0.00000
    421       5.7284      0.00000
    422       5.7582      0.00000
    423       5.7895      0.00000
    424       5.8328      0.00000

 k-point     7 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -26.8109      2.00000
      2     -26.8109      2.00000
      3     -26.8103      2.00000
      4     -26.8103      2.00000
      5     -26.8102      2.00000
      6     -26.8102      2.00000
      7     -26.3562      2.00000
      8     -26.3562      2.00000
      9     -22.6380      2.00000
     10     -22.6380      2.00000
     11     -22.6379      2.00000
     12     -22.6377      2.00000
     13     -22.6376      2.00000
     14     -22.6376      2.00000
     15     -22.6343      2.00000
     16     -22.6342      2.00000
     17     -22.6341      2.00000
     18     -22.6339      2.00000
     19     -22.6337      2.00000
     20     -22.6337      2.00000
     21     -22.6291      2.00000
     22     -22.6291      2.00000
     23     -22.6291      2.00000
     24     -22.6291      2.00000
     25     -22.6290      2.00000
     26     -22.6290      2.00000
     27     -22.6162      2.00000
     28     -22.6162      2.00000
     29     -22.6160      2.00000
     30     -22.6158      2.00000
     31     -22.6156      2.00000
     32     -22.6156      2.00000
     33     -22.6141      2.00000
     34     -22.6141      2.00000
     35     -22.6141      2.00000
     36     -22.6141      2.00000
     37     -22.6140      2.00000
     38     -22.6140      2.00000
     39     -22.3825      2.00000
     40     -22.3824      2.00000
     41     -22.3824      2.00000
     42     -22.3824      2.00000
     43     -22.3824      2.00000
     44     -22.3823      2.00000
     45     -22.3822      2.00000
     46     -22.3822      2.00000
     47     -22.3818      2.00000
     48     -22.3811      2.00000
     49     -22.3806      2.00000
     50     -22.3806      2.00000
     51     -22.3547      2.00000
     52     -22.3546      2.00000
     53     -22.3527      2.00000
     54     -22.3498      2.00000
     55     -22.3481      2.00000
     56     -22.3481      2.00000
     57     -22.3474      2.00000
     58     -22.3474      2.00000
     59     -22.3471      2.00000
     60     -22.3464      2.00000
     61     -22.3453      2.00000
     62     -22.3452      2.00000
     63     -22.3243      2.00000
     64     -22.3243      2.00000
     65     -22.3241      2.00000
     66     -22.3240      2.00000
     67     -22.3238      2.00000
     68     -22.3238      2.00000
     69     -22.3235      2.00000
     70     -22.3235      2.00000
     71     -22.3235      2.00000
     72     -22.3235      2.00000
     73     -22.3234      2.00000
     74     -22.3234      2.00000
     75     -22.3115      2.00000
     76     -22.3114      2.00000
     77     -22.3095      2.00000
     78     -22.3075      2.00000
     79     -22.3064      2.00000
     80     -22.3063      2.00000
     81     -22.3058      2.00000
     82     -22.3057      2.00000
     83     -22.3053      2.00000
     84     -22.3045      2.00000
     85     -22.3039      2.00000
     86     -22.3037      2.00000
     87     -22.3036      2.00000
     88     -22.3036      2.00000
     89     -22.3035      2.00000
     90     -22.3033      2.00000
     91     -22.3031      2.00000
     92     -22.3030      2.00000
     93     -22.3028      2.00000
     94     -22.3027      2.00000
     95     -22.3025      2.00000
     96     -22.3025      2.00000
     97     -22.3024      2.00000
     98     -22.3021      2.00000
     99     -22.3009      2.00000
    100     -22.3008      2.00000
    101     -22.3006      2.00000
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    103     -22.3002      2.00000
    104     -22.3001      2.00000
    105     -22.2996      2.00000
    106     -22.2994      2.00000
    107     -22.2992      2.00000
    108     -22.2985      2.00000
    109     -22.2981      2.00000
    110     -22.2980      2.00000
    111     -22.2918      2.00000
    112     -22.2916      2.00000
    113     -22.2913      2.00000
    114     -22.2912      2.00000
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    123     -22.2839      2.00000
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    125     -22.2839      2.00000
    126     -22.2839      2.00000
    127     -22.2838      2.00000
    128     -22.2837      2.00000
    129     -22.2834      2.00000
    130     -22.2834      2.00000
    131     -22.2833      2.00000
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    135     -22.2792      2.00000
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    140     -22.2785      2.00000
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    143     -22.2777      2.00000
    144     -22.2775      2.00000
    145     -22.2774      2.00000
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    147     -22.2676      2.00000
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    149     -22.2675      2.00000
    150     -22.2675      2.00000
    151     -22.2674      2.00000
    152     -22.2674      2.00000
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    155     -22.2671      2.00000
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    157     -22.2669      2.00000
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    327       0.2800      2.00000
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    351       1.5221      1.99485
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    353       1.6702      2.00123
    354       1.7717      2.07970
    355       2.0405      0.65390
    356       2.1314      0.00842
    357       2.3594      0.00388
    358       2.3989      0.00962
    359       2.5187      0.00346
    360       2.5863      0.00095
    361       2.6333      0.00032
    362       2.7424      0.00001
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    365       2.8586      0.00000
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    421       5.7969      0.00000
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    423       5.8427      0.00000
    424       5.8900      0.00000

 k-point     9 :       0.3750    0.3750    0.3750
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      2     -26.8109      2.00000
      3     -26.8103      2.00000
      4     -26.8103      2.00000
      5     -26.8102      2.00000
      6     -26.8102      2.00000
      7     -26.3562      2.00000
      8     -26.3562      2.00000
      9     -22.6379      2.00000
     10     -22.6379      2.00000
     11     -22.6379      2.00000
     12     -22.6377      2.00000
     13     -22.6377      2.00000
     14     -22.6377      2.00000
     15     -22.6341      2.00000
     16     -22.6341      2.00000
     17     -22.6341      2.00000
     18     -22.6339      2.00000
     19     -22.6339      2.00000
     20     -22.6339      2.00000
     21     -22.6291      2.00000
     22     -22.6291      2.00000
     23     -22.6291      2.00000
     24     -22.6291      2.00000
     25     -22.6291      2.00000
     26     -22.6291      2.00000
     27     -22.6160      2.00000
     28     -22.6160      2.00000
     29     -22.6160      2.00000
     30     -22.6158      2.00000
     31     -22.6158      2.00000
     32     -22.6158      2.00000
     33     -22.6141      2.00000
     34     -22.6141      2.00000
     35     -22.6141      2.00000
     36     -22.6141      2.00000
     37     -22.6141      2.00000
     38     -22.6141      2.00000
     39     -22.3825      2.00000
     40     -22.3825      2.00000
     41     -22.3823      2.00000
     42     -22.3823      2.00000
     43     -22.3823      2.00000
     44     -22.3823      2.00000
     45     -22.3818      2.00000
     46     -22.3818      2.00000
     47     -22.3818      2.00000
     48     -22.3811      2.00000
     49     -22.3811      2.00000
     50     -22.3811      2.00000
     51     -22.3527      2.00000
     52     -22.3527      2.00000
     53     -22.3527      2.00000
     54     -22.3499      2.00000
     55     -22.3498      2.00000
     56     -22.3498      2.00000
     57     -22.3471      2.00000
     58     -22.3471      2.00000
     59     -22.3469      2.00000
     60     -22.3465      2.00000
     61     -22.3465      2.00000
     62     -22.3461      2.00000
     63     -22.3242      2.00000
     64     -22.3242      2.00000
     65     -22.3241      2.00000
     66     -22.3240      2.00000
     67     -22.3240      2.00000
     68     -22.3239      2.00000
     69     -22.3234      2.00000
     70     -22.3234      2.00000
     71     -22.3234      2.00000
     72     -22.3234      2.00000
     73     -22.3234      2.00000
     74     -22.3234      2.00000
     75     -22.3098      2.00000
     76     -22.3094      2.00000
     77     -22.3094      2.00000
     78     -22.3075      2.00000
     79     -22.3074      2.00000
     80     -22.3074      2.00000
     81     -22.3054      2.00000
     82     -22.3054      2.00000
     83     -22.3053      2.00000
     84     -22.3046      2.00000
     85     -22.3046      2.00000
     86     -22.3043      2.00000
     87     -22.3037      2.00000
     88     -22.3035      2.00000
     89     -22.3033      2.00000
     90     -22.3033      2.00000
     91     -22.3030      2.00000
     92     -22.3030      2.00000
     93     -22.3029      2.00000
     94     -22.3027      2.00000
     95     -22.3027      2.00000
     96     -22.3024      2.00000
     97     -22.3024      2.00000
     98     -22.3023      2.00000
     99     -22.3007      2.00000
    100     -22.3006      2.00000
    101     -22.3006      2.00000
    102     -22.3003      2.00000
    103     -22.3001      2.00000
    104     -22.3001      2.00000
    105     -22.2993      2.00000
    106     -22.2992      2.00000
    107     -22.2992      2.00000
    108     -22.2985      2.00000
    109     -22.2985      2.00000
    110     -22.2984      2.00000
    111     -22.2918      2.00000
    112     -22.2918      2.00000
    113     -22.2915      2.00000
    114     -22.2915      2.00000
    115     -22.2911      2.00000
    116     -22.2911      2.00000
    117     -22.2902      2.00000
    118     -22.2897      2.00000
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    120     -22.2894      2.00000
    121     -22.2893      2.00000
    122     -22.2893      2.00000
    123     -22.2839      2.00000
    124     -22.2839      2.00000
    125     -22.2839      2.00000
    126     -22.2838      2.00000
    127     -22.2838      2.00000
    128     -22.2838      2.00000
    129     -22.2834      2.00000
    130     -22.2834      2.00000
    131     -22.2833      2.00000
    132     -22.2833      2.00000
    133     -22.2832      2.00000
    134     -22.2831      2.00000
    135     -22.2790      2.00000
    136     -22.2790      2.00000
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    138     -22.2788      2.00000
    139     -22.2788      2.00000
    140     -22.2786      2.00000
    141     -22.2777      2.00000
    142     -22.2777      2.00000
    143     -22.2776      2.00000
    144     -22.2776      2.00000
    145     -22.2776      2.00000
    146     -22.2774      2.00000
    147     -22.2676      2.00000
    148     -22.2676      2.00000
    149     -22.2675      2.00000
    150     -22.2675      2.00000
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    152     -22.2674      2.00000
    153     -22.2671      2.00000
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    156     -22.2670      2.00000
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    159     -12.7138      2.00000
    160     -12.7103      2.00000
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    164     -12.6473      2.00000
    165     -12.6214      2.00000
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    167     -12.6187      2.00000
    168     -12.6187      2.00000
    169     -12.6184      2.00000
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    171     -12.5832      2.00000
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    175     -12.5711      2.00000
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    179     -12.5249      2.00000
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    182     -12.5238      2.00000
    183     -12.5206      2.00000
    184     -12.5206      2.00000
    185     -12.5199      2.00000
    186     -12.5199      2.00000
    187     -12.5170      2.00000
    188     -12.5167      2.00000
    189     -12.5167      2.00000
    190     -12.5155      2.00000
    191     -12.4973      2.00000
    192     -12.4973      2.00000
    193     -12.4967      2.00000
    194     -12.4967      2.00000
    195     -12.4804      2.00000
    196     -12.4795      2.00000
    197     -12.4795      2.00000
    198     -12.4779      2.00000
    199     -12.4777      2.00000
    200     -12.4777      2.00000
    201     -12.4768      2.00000
    202     -12.4768      2.00000
    203     -12.4762      2.00000
    204     -12.4762      2.00000
    205     -12.4762      2.00000
    206     -12.4761      2.00000
    207     -12.4669      2.00000
    208     -12.4657      2.00000
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    210     -12.4647      2.00000
    211     -12.4641      2.00000
    212     -12.4623      2.00000
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    214     -12.4609      2.00000
    215     -12.4609      2.00000
    216     -12.4608      2.00000
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    218     -12.4583      2.00000
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    220     -12.4578      2.00000
    221     -12.3877      2.00000
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    223     -12.3872      2.00000
    224     -12.3863      2.00000
    225     -12.3863      2.00000
    226     -12.3851      2.00000
    227     -12.3840      2.00000
    228     -12.3831      2.00000
    229     -12.3830      2.00000
    230     -12.3830      2.00000
    231     -12.3825      2.00000
    232     -12.3825      2.00000
    233     -12.3341      2.00000
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    235     -12.3306      2.00000
    236     -12.3306      2.00000
    237     -12.3301      2.00000
    238     -12.3290      2.00000
    239     -12.1323      2.00000
    240     -12.1315      2.00000
    241     -12.0904      2.00000
    242     -12.0904      2.00000
    243     -12.0876      2.00000
    244     -12.0876      2.00000
    245     -12.0623      2.00000
    246     -12.0622      2.00000
    247     -12.0511      2.00000
    248     -12.0481      2.00000
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    250     -12.0466      2.00000
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    255     -12.0343      2.00000
    256     -12.0343      2.00000
    257     -11.6548      2.00000
    258     -11.6524      2.00000
    259     -11.6520      2.00000
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    261     -11.6508      2.00000
    262     -11.6508      2.00000
    263      -8.0173      2.00000
    264      -7.8375      2.00000
    265      -7.8375      2.00000
    266      -7.8009      2.00000
    267      -7.6769      2.00000
    268      -7.6769      2.00000
    269      -7.5263      2.00000
    270      -7.4364      2.00000
    271      -6.7624      2.00000
    272      -6.7624      2.00000
    273      -6.7395      2.00000
    274      -6.7395      2.00000
    275      -6.6553      2.00000
    276      -6.4462      2.00000
    277      -6.4462      2.00000
    278      -6.1333      2.00000
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    280      -6.1262      2.00000
    281      -5.8447      2.00000
    282      -5.8447      2.00000
    283      -5.7829      2.00000
    284      -5.6197      2.00000
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    287      -4.9953      2.00000
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    290      -4.6574      2.00000
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    294      -4.0385      2.00000
    295      -3.1138      2.00000
    296      -3.1138      2.00000
    297      -3.0388      2.00000
    298      -2.9864      2.00000
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    300      -2.8307      2.00000
    301      -2.5058      2.00000
    302      -2.4518      2.00000
    303      -2.4518      2.00000
    304      -2.4351      2.00000
    305      -2.3141      2.00000
    306      -2.3141      2.00000
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    308      -2.1588      2.00000
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    311      -0.9017      2.00000
    312      -0.9017      2.00000
    313      -0.7526      2.00000
    314      -0.7440      2.00000
    315      -0.1904      2.00000
    316      -0.1904      2.00000
    317      -0.0799      2.00000
    318      -0.0799      2.00000
    319      -0.0437      2.00000
    320      -0.0144      2.00000
    321       0.0324      2.00000
    322       0.0324      2.00000
    323       0.0803      2.00000
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    325       0.2267      2.00000
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    327       0.2729      2.00000
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    332       0.4395      2.00000
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    335       0.5652      2.00000
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    337       0.6490      2.00000
    338       0.7332      2.00000
    339       0.8351      2.00000
    340       0.8351      2.00000
    341       0.9061      2.00000
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    344       1.0437      2.00000
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    346       1.1032      2.00000
    347       1.1710      2.00000
    348       1.1710      2.00000
    349       1.2904      1.99997
    350       1.2904      1.99997
    351       1.3020      1.99996
    352       1.3488      1.99986
    353       1.3555      1.99984
    354       1.3555      1.99984
    355       2.4214      0.00972
    356       2.4743      0.00645
    357       2.4743      0.00645
    358       2.5070      0.00416
    359       2.5070      0.00416
    360       2.5225      0.00325
    361       2.7824      0.00000
    362       2.8255      0.00000
    363       2.8255      0.00000
    364       2.9077      0.00000
    365       2.9077      0.00000
    366       3.0451      0.00000
    367       3.1078      0.00000
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    370       3.4396      0.00000
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    376       3.6361      0.00000
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    378       3.6850      0.00000
    379       3.6850      0.00000
    380       3.7817      0.00000
    381       3.9680      0.00000
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    383       4.0400      0.00000
    384       4.1629      0.00000
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    400       4.9810      0.00000
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    424       5.8166      0.00000

 k-point    10 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
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      2     -26.8109      2.00000
      3     -26.8103      2.00000
      4     -26.8103      2.00000
      5     -26.8103      2.00000
      6     -26.8102      2.00000
      7     -26.3562      2.00000
      8     -26.3562      2.00000
      9     -22.6379      2.00000
     10     -22.6379      2.00000
     11     -22.6379      2.00000
     12     -22.6377      2.00000
     13     -22.6377      2.00000
     14     -22.6377      2.00000
     15     -22.6341      2.00000
     16     -22.6341      2.00000
     17     -22.6341      2.00000
     18     -22.6339      2.00000
     19     -22.6339      2.00000
     20     -22.6339      2.00000
     21     -22.6291      2.00000
     22     -22.6291      2.00000
     23     -22.6291      2.00000
     24     -22.6291      2.00000
     25     -22.6291      2.00000
     26     -22.6291      2.00000
     27     -22.6160      2.00000
     28     -22.6160      2.00000
     29     -22.6160      2.00000
     30     -22.6158      2.00000
     31     -22.6158      2.00000
     32     -22.6158      2.00000
     33     -22.6141      2.00000
     34     -22.6141      2.00000
     35     -22.6141      2.00000
     36     -22.6141      2.00000
     37     -22.6141      2.00000
     38     -22.6141      2.00000
     39     -22.3825      2.00000
     40     -22.3825      2.00000
     41     -22.3823      2.00000
     42     -22.3823      2.00000
     43     -22.3823      2.00000
     44     -22.3823      2.00000
     45     -22.3818      2.00000
     46     -22.3818      2.00000
     47     -22.3818      2.00000
     48     -22.3811      2.00000
     49     -22.3811      2.00000
     50     -22.3811      2.00000
     51     -22.3527      2.00000
     52     -22.3527      2.00000
     53     -22.3527      2.00000
     54     -22.3498      2.00000
     55     -22.3498      2.00000
     56     -22.3498      2.00000
     57     -22.3472      2.00000
     58     -22.3471      2.00000
     59     -22.3470      2.00000
     60     -22.3465      2.00000
     61     -22.3464      2.00000
     62     -22.3463      2.00000
     63     -22.3242      2.00000
     64     -22.3241      2.00000
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    191     -12.4972      2.00000
    192     -12.4971      2.00000
    193     -12.4970      2.00000
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    216     -12.4596      2.00000
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    219     -12.4580      2.00000
    220     -12.4579      2.00000
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    224     -12.3866      2.00000
    225     -12.3856      2.00000
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    227     -12.3839      2.00000
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    230     -12.3828      2.00000
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    239     -12.1321      2.00000
    240     -12.1318      2.00000
    241     -12.0916      2.00000
    242     -12.0902      2.00000
    243     -12.0879      2.00000
    244     -12.0862      2.00000
    245     -12.0625      2.00000
    246     -12.0623      2.00000
    247     -12.0488      2.00000
    248     -12.0477      2.00000
    249     -12.0473      2.00000
    250     -12.0472      2.00000
    251     -12.0463      2.00000
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    255     -12.0352      2.00000
    256     -12.0349      2.00000
    257     -11.6541      2.00000
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    259     -11.6519      2.00000
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    262     -11.6507      2.00000
    263      -8.0139      2.00000
    264      -7.8686      2.00000
    265      -7.8376      2.00000
    266      -7.7521      2.00000
    267      -7.7001      2.00000
    268      -7.6783      2.00000
    269      -7.5101      2.00000
    270      -7.4519      2.00000
    271      -6.7644      2.00000
    272      -6.7526      2.00000
    273      -6.7416      2.00000
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    276      -6.4673      2.00000
    277      -6.4560      2.00000
    278      -6.1416      2.00000
    279      -6.1152      2.00000
    280      -6.1044      2.00000
    281      -5.8537      2.00000
    282      -5.8504      2.00000
    283      -5.7807      2.00000
    284      -5.6406      2.00000
    285      -5.5417      2.00000
    286      -5.5416      2.00000
    287      -4.9822      2.00000
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    290      -4.5603      2.00000
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    294      -3.9952      2.00000
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    299      -2.8534      2.00000
    300      -2.8421      2.00000
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    302      -2.4774      2.00000
    303      -2.4614      2.00000
    304      -2.3876      2.00000
    305      -2.3451      2.00000
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    307      -2.1826      2.00000
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    311      -0.9171      2.00000
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    315      -0.1923      2.00000
    316      -0.1572      2.00000
    317      -0.1453      2.00000
    318      -0.1308      2.00000
    319      -0.0893      2.00000
    320       0.0238      2.00000
    321       0.0800      2.00000
    322       0.0976      2.00000
    323       0.1072      2.00000
    324       0.1731      2.00000
    325       0.1929      2.00000
    326       0.2113      2.00000
    327       0.3059      2.00000
    328       0.3144      2.00000
    329       0.3295      2.00000
    330       0.4191      2.00000
    331       0.4202      2.00000
    332       0.4491      2.00000
    333       0.4566      2.00000
    334       0.4782      2.00000
    335       0.5224      2.00000
    336       0.5354      2.00000
    337       0.6553      2.00000
    338       0.7146      2.00000
    339       0.8004      2.00000
    340       0.8321      2.00000
    341       0.8403      2.00000
    342       0.9203      2.00000
    343       0.9485      2.00000
    344       0.9942      2.00000
    345       1.0489      2.00000
    346       1.0703      2.00000
    347       1.1283      2.00000
    348       1.1842      2.00000
    349       1.2516      1.99999
    350       1.3196      1.99994
    351       1.3465      1.99987
    352       1.3516      1.99985
    353       1.3944      1.99956
    354       1.3977      1.99952
    355       2.3992      0.00963
    356       2.3996      0.00965
    357       2.4140      0.00986
    358       2.4792      0.00609
    359       2.5249      0.00312
    360       2.5704      0.00133
    361       2.8533      0.00000
    362       2.8683      0.00000
    363       2.9128      0.00000
    364       2.9367      0.00000
    365       2.9563      0.00000
    366       2.9761      0.00000
    367       3.1447      0.00000
    368       3.2130      0.00000
    369       3.3249      0.00000
    370       3.4041      0.00000
    371       3.4592      0.00000
    372       3.5187      0.00000
    373       3.5370      0.00000
    374       3.5880      0.00000
    375       3.6150      0.00000
    376       3.6662      0.00000
    377       3.7039      0.00000
    378       3.7491      0.00000
    379       3.8011      0.00000
    380       3.8205      0.00000
    381       3.8261      0.00000
    382       3.9223      0.00000
    383       3.9750      0.00000
    384       4.0754      0.00000
    385       4.1508      0.00000
    386       4.1946      0.00000
    387       4.2004      0.00000
    388       4.2678      0.00000
    389       4.4720      0.00000
    390       4.4834      0.00000
    391       4.5294      0.00000
    392       4.5487      0.00000
    393       4.5581      0.00000
    394       4.6132      0.00000
    395       4.6148      0.00000
    396       4.8470      0.00000
    397       4.8738      0.00000
    398       4.9240      0.00000
    399       4.9537      0.00000
    400       4.9781      0.00000
    401       4.9838      0.00000
    402       5.0222      0.00000
    403       5.0736      0.00000
    404       5.1137      0.00000
    405       5.1204      0.00000
    406       5.1991      0.00000
    407       5.2234      0.00000
    408       5.2769      0.00000
    409       5.2912      0.00000
    410       5.3461      0.00000
    411       5.3709      0.00000
    412       5.3791      0.00000
    413       5.3984      0.00000
    414       5.4895      0.00000
    415       5.5132      0.00000
    416       5.5491      0.00000
    417       5.6040      0.00000
    418       5.6435      0.00000
    419       5.7292      0.00000
    420       5.7569      0.00000
    421       5.7901      0.00000
    422       5.8083      0.00000
    423       5.8626      0.00000
    424       5.8871      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
  3.643  -5.001   0.000   0.000   0.000   0.000   0.000   0.000
 -5.001  -2.766  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -7.110   0.000   0.000   1.452   0.000   0.000
  0.000  -0.000   0.000  -7.110   0.000   0.000   1.452   0.000
  0.000  -0.000   0.000   0.000  -7.110   0.000   0.000   1.452
  0.000   0.000   1.452   0.000   0.000   7.384   0.000   0.000
  0.000   0.000   0.000   1.452   0.000   0.000   7.384   0.000
  0.000   0.000   0.000   0.000   1.452   0.000   0.000   7.384
  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
  2.082  -0.200   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
 -0.200   0.484   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   2.010  -0.000  -0.000  -0.009   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   2.010  -0.000   0.000  -0.009   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   2.010   0.000   0.000  -0.009   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.009   0.000   0.000   0.007  -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  -0.009   0.000  -0.000   0.007  -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  -0.009  -0.000  -0.000   0.007   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   0.103   0.000   0.000   0.000  -0.001  -0.158  -0.001  -0.001
  0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.103   0.001   0.000   0.001  -0.001  -0.158  -0.001
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.072  -0.001  -0.000  -0.001  -0.001  -0.121
  0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.103   0.000  -0.001  -0.001   0.002
 -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.001   0.000   0.000   0.072   0.001  -0.001  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.158  -0.001  -0.001  -0.001   0.001   0.279   0.002   0.002
 -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.158  -0.001  -0.001  -0.001   0.002   0.279   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001  -0.121   0.002  -0.000   0.002   0.000   0.231
 -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.002  -0.158   0.000   0.002   0.002  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001  -0.001   0.000   0.000  -0.121  -0.001   0.003   0.000


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


    CHARGE:  cpu time    0.3320: real time    0.3328
    FORLOC:  cpu time    0.0080: real time    0.0087
    FORNL :  cpu time    6.8364: real time    6.8515
    STRESS:  cpu time    7.0844: real time    7.0996
    FORCOR:  cpu time    0.0480: real time    0.0477
    FORHAR:  cpu time    0.0160: real time    0.0181
    MIXING:  cpu time    0.0040: real time    0.0014
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  4012.71740  4012.71740  4012.71740
  Ewald  -19453.08732-19453.08732-19453.08732   241.03349   241.03349   241.03349
  Hartree 12814.95106 12814.95106 12814.95106   199.23402   199.23402   199.23402
  E(xc)   -3929.37117 -3929.37117 -3929.37117     0.02445     0.02444     0.02444
  Local    5763.13602  5763.13602  5763.13602  -440.97466  -440.97466  -440.97466
  n-local  -682.21204  -682.07259  -680.79581    -0.14009     0.51673    -0.30295
  augment -2545.54684 -2545.54684 -2545.54662    -0.13960    -0.13959    -0.13959
  Kinetic  3968.72079  3968.48410  3969.57128    -0.27936     1.30518    -1.00825
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -49.96886   -49.96886   -49.96886    -0.79186    -0.79186    -0.79186
  in kB     -51.14476   -51.14476   -51.14476    -0.81050    -0.81050    -0.81050
  external pressure =      -51.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      320.00
  volume of cell :     1565.34
      direct lattice vectors                 reciprocal lattice vectors
    11.611000000  0.000000000  0.000000000     0.086125226  0.000000000  0.000000000
     0.000000000 11.611000000  0.000000000     0.000000000  0.086125226  0.000000000
     0.000000000  0.000000000 11.611000000     0.000000000  0.000000000  0.086125226

  length of vectors
    11.611000000 11.611000000 11.611000000     0.086125226  0.086125226  0.086125226


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.126E-12 -.270E-13 -.791E-13   -.391E-13 0.142E-13 -.224E-13   0.149E-24 -.406E-24 -.152E-25   0.223E-12 0.135E-12 0.199E-12
   -.101E-11 0.418E-11 -.298E-11   0.284E-13 -.568E-13 0.280E-13   -.578E-24 -.658E-24 -.781E-24   -.395E-12 -.283E-12 -.188E-12
   -.268E-08 -.161E+03 0.161E+03   -.853E-13 0.160E+03 -.160E+03   -.821E-18 0.146E+01 -.146E+01   -.409E-12 0.147E-05 -.147E-05
   0.268E-08 0.161E+03 -.161E+03   0.147E-12 -.160E+03 0.160E+03   0.908E-18 -.146E+01 0.146E+01   0.297E-12 -.147E-05 0.147E-05
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   0.563E+02 -.253E+02 -.323E+02   -.583E+02 0.272E+02 0.336E+02   0.197E+01 -.190E+01 -.132E+01   -.322E-05 -.542E-06 0.133E-05
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   -.253E+02 0.563E+02 -.323E+02   0.272E+02 -.583E+02 0.336E+02   -.190E+01 0.197E+01 -.132E+01   -.542E-06 -.322E-05 0.133E-05
   0.563E+02 -.323E+02 -.253E+02   -.583E+02 0.336E+02 0.272E+02   0.197E+01 -.132E+01 -.190E+01   -.322E-05 0.133E-05 -.542E-06
   0.253E+02 0.323E+02 -.563E+02   -.272E+02 -.336E+02 0.583E+02   0.190E+01 0.132E+01 -.197E+01   0.542E-06 -.133E-05 0.322E-05
   0.114E+02 0.114E+02 0.114E+02   -.107E+02 -.107E+02 -.107E+02   -.811E+00 -.811E+00 -.811E+00   0.382E-06 0.382E-06 0.382E-06
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   -.563E+02 0.253E+02 0.323E+02   0.583E+02 -.272E+02 -.336E+02   -.197E+01 0.190E+01 0.132E+01   0.322E-05 0.542E-06 -.133E-05
   0.114E-06 0.577E+02 -.577E+02   0.284E-13 -.584E+02 0.584E+02   -.258E-17 0.676E+00 -.676E+00   -.920E-12 -.460E-05 0.460E-05
   -.114E-06 -.577E+02 0.577E+02   -.711E-13 0.584E+02 -.584E+02   -.446E-18 -.676E+00 0.676E+00   0.826E-12 0.460E-05 -.460E-05
   -.577E+02 -.114E-06 0.577E+02   0.584E+02 -.462E-13 -.584E+02   -.676E+00 -.138E-17 0.676E+00   0.460E-05 -.387E-12 -.460E-05
   0.577E+02 0.114E-06 -.577E+02   -.584E+02 0.339E-12 0.584E+02   0.676E+00 -.153E-17 -.676E+00   -.460E-05 0.432E-12 0.460E-05
   0.577E+02 -.577E+02 -.402E-10   -.584E+02 0.584E+02 0.188E-12   0.676E+00 -.676E+00 0.221E-17   -.460E-05 0.460E-05 -.479E-12
   -.577E+02 0.577E+02 0.890E-11   0.584E+02 -.584E+02 0.373E-12   -.676E+00 0.676E+00 -.168E-17   0.460E-05 -.460E-05 -.309E-12
   0.870E+02 -.153E+03 0.554E+02   -.888E+02 0.151E+03 -.549E+02   0.171E+01 0.162E+01 -.490E+00   -.163E-05 0.197E-05 -.614E-05
   -.187E+02 0.151E+03 -.214E-01   0.184E+02 -.148E+03 0.176E+01   0.164E+00 -.313E+01 -.168E+01   0.178E-05 -.596E-05 -.449E-05
   0.187E+02 -.151E+03 0.214E-01   -.184E+02 0.148E+03 -.176E+01   -.164E+00 0.313E+01 0.168E+01   -.178E-05 0.596E-05 0.449E-05
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   0.153E+03 -.870E+02 -.554E+02   -.151E+03 0.888E+02 0.549E+02   -.162E+01 -.171E+01 0.490E+00   -.197E-05 0.163E-05 0.614E-05
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   -.870E+02 -.554E+02 0.153E+03   0.888E+02 0.549E+02 -.151E+03   -.171E+01 0.490E+00 -.162E+01   0.163E-05 0.614E-05 -.197E-05
   0.187E+02 0.214E-01 -.151E+03   -.184E+02 -.176E+01 0.148E+03   -.164E+00 0.168E+01 0.313E+01   -.178E-05 0.449E-05 0.596E-05
   0.554E+02 -.153E+03 0.870E+02   -.549E+02 0.151E+03 -.888E+02   -.490E+00 0.162E+01 0.171E+01   -.614E-05 0.197E-05 -.163E-05
   -.214E-01 0.151E+03 -.187E+02   0.176E+01 -.148E+03 0.184E+02   -.168E+01 -.313E+01 0.164E+00   -.449E-05 -.596E-05 0.178E-05
   0.214E-01 -.151E+03 0.187E+02   -.176E+01 0.148E+03 -.184E+02   0.168E+01 0.313E+01 -.164E+00   0.449E-05 0.596E-05 -.178E-05
   -.554E+02 0.153E+03 -.870E+02   0.549E+02 -.151E+03 0.888E+02   0.490E+00 -.162E+01 -.171E+01   0.614E-05 -.197E-05 0.163E-05
 -----------------------------------------------------------------------------------------------
   0.153E-10 0.159E-09 -.478E-10   0.327E-12 0.256E-12 0.227E-12   -.333E-15 0.222E-15 0.222E-15   -.461E-12 0.296E-12 -.112E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000      0.000000
      5.80550      5.80550      5.80550        -0.000000      0.000000      0.000000
      2.90275      5.19162      0.61388        -0.000000      0.206943     -0.206943
      8.70825      6.41938     10.99712        -0.000000     -0.206943      0.206943
      0.61388      2.90275      5.19162        -0.206943      0.000000      0.206943
     10.99712      8.70825      6.41938         0.206943      0.000000     -0.206943
      5.19162      0.61388      2.90275         0.206943     -0.206943      0.000000
      6.41938     10.99712      8.70825        -0.206943      0.206943      0.000000
      2.14255      2.14255      2.14255        -0.144624     -0.144624     -0.144624
      9.47880      9.43206      2.15895         0.017746     -0.042323     -0.015878
      9.43206      2.15895      9.47880        -0.042323     -0.015878      0.017746
      2.15895      9.47880      9.43206        -0.015878      0.017746     -0.042323
      7.98444      7.93770      3.64655         0.042323     -0.017746      0.015878
      3.66295      3.66295      3.66295         0.144624      0.144624      0.144624
      7.93770      3.64655      7.98444        -0.017746      0.015878      0.042323
      3.64655      7.98444      7.93770         0.015878      0.042323     -0.017746
      9.46845      9.46845      9.46845         0.144624      0.144624      0.144624
      2.13220      2.17894      9.45205        -0.017746      0.042323      0.015878
      2.17894      9.45205      2.13220         0.042323      0.015878     -0.017746
      9.45205      2.13220      2.17894         0.015878     -0.017746      0.042323
      3.62656      3.67330      7.96445        -0.042323      0.017746     -0.015878
      7.94805      7.94805      7.94805        -0.144624     -0.144624     -0.144624
      3.67330      7.96445      3.62656         0.017746     -0.015878     -0.042323
      7.96445      3.62656      3.67330        -0.015878     -0.042323      0.017746
      2.90275     11.59478      5.82172        -0.000000     -0.052292      0.052292
      8.70825      0.01622      5.78928        -0.000000      0.052292     -0.052292
      5.82172      2.90275     11.59478         0.052292      0.000000     -0.052292
      5.78928      8.70825      0.01622        -0.052292      0.000000      0.052292
     11.59478      5.82172      2.90275        -0.052292      0.052292     -0.000000
      0.01622      5.78928      8.70825         0.052292     -0.052292      0.000000
     11.57594      3.55104      1.38579        -0.125566     -0.152888      0.037316
      0.03036      8.07275      1.34380        -0.060433      0.049602      0.053949
     11.58064      3.53825     10.26720         0.060433     -0.049602     -0.053949
      0.03506      8.05996     10.22521         0.125566      0.152888     -0.037316
      1.38579     11.57594      3.55104         0.037316     -0.125566     -0.152888
      1.34380      0.03036      8.07275         0.053949     -0.060433      0.049602
     10.26720     11.58064      3.53825        -0.053949      0.060433     -0.049602
     10.22521      0.03506      8.05996        -0.037316      0.125566      0.152888
      3.55104      1.38579     11.57594        -0.152888      0.037316     -0.125566
      8.07275      1.34380      0.03036         0.049602      0.053949     -0.060433
      3.53825     10.26720     11.58064        -0.049602     -0.053949      0.060433
      8.05996     10.22521      0.03506         0.152888     -0.037316      0.125566
      9.34375      5.77514      4.46170        -0.049602      0.060433     -0.053949
      2.25446      5.84056      4.41971         0.152888      0.125566     -0.037316
      9.35654      5.77044      7.19129        -0.152888     -0.125566      0.037316
      2.26725      5.83586      7.14930         0.049602     -0.060433      0.053949
      5.83586      7.14930      2.26725        -0.060433      0.053949      0.049602
      5.77044      7.19129      9.35654        -0.125566      0.037316     -0.152888
      5.84056      4.41971      2.25446         0.125566     -0.037316      0.152888
      5.77514      4.46170      9.34375         0.060433     -0.053949     -0.049602
      7.19129      9.35654      5.77044         0.037316     -0.152888     -0.125566
      7.14930      2.26725      5.83586         0.053949      0.049602     -0.060433
      4.46170      9.34375      5.77514        -0.053949     -0.049602      0.060433
      4.41971      2.25446      5.84056        -0.037316      0.152888      0.125566
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -212.84515838 eV

  energy  without entropy=     -212.84255007  energy(sigma->0) =     -212.84450630
 


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


    POTLOK:  cpu time    0.0880: real time    0.0878


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


     LOOP+:  cpu time  267.3567: real time  268.3311
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node    63086. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :       8792. kBytes
   fftplans  :       5303. kBytes
   grid      :       3718. kBytes
   one-center:         77. kBytes
   wavefun   :      15196. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      274.261
                            User time (sec):      273.829
                          System time (sec):        0.432
                         Elapsed time (sec):      275.231
  
                   Maximum memory used (kb):      110732.
                   Average memory used (kb):           0.
  
                          Minor page faults:        36858
                          Major page faults:            0
                 Voluntary context switches:         1427
