 vasp.5.4.1 24Jun15 (build Jul 10 2017 15:18:27) complex                        
  
 executed on           IFC91_ompi date 2017.07.15  19:18:06
 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 3.57  17 3.57  11 3.60  12 3.60  10 3.60  18 3.60  19 3.60  20 3.60
                            32 3.65  33 3.65  36 3.65  37 3.65  40 3.65  41 3.65  34 3.68  38 3.68
   2  0.500  0.500  0.500-  14 3.57  22 3.57  15 3.60  16 3.60  21 3.60  13 3.60  23 3.60  24 3.60
                            47 3.65  50 3.65  52 3.65  53 3.65  43 3.65  46 3.65  49 3.68  44 3.68
   3  0.250  0.446  0.054-   9 3.34  14 3.34  49 3.35  31 3.35  27 3.63  29 3.63  44 3.74  39 3.74
                            47 3.76  33 3.76
   4  0.750  0.554  0.946-  17 3.34  22 3.34  48 3.35  34 3.35  28 3.63  30 3.63  45 3.74  42 3.74
                            32 3.76  50 3.76
   5  0.054  0.250  0.446-   9 3.34  14 3.34  35 3.35  44 3.35  25 3.63  29 3.63  31 3.74  54 3.74
                            46 3.76  37 3.76
   6  0.946  0.750  0.554-  17 3.34  22 3.34  38 3.35  45 3.35  26 3.63  30 3.63  34 3.74  51 3.74
                            36 3.76  43 3.76
   7  0.446  0.054  0.250-   9 3.34  14 3.34  39 3.35  54 3.35  25 3.63  27 3.63  49 3.74  35 3.74
                            52 3.76  41 3.76
   8  0.554  0.946  0.750-  17 3.34  22 3.34  42 3.35  51 3.35  26 3.63  28 3.63  48 3.74  38 3.74
                            40 3.76  53 3.76
   9  0.184  0.184  0.184-  14 2.54  31 2.63  35 2.63  39 2.63   5 3.34   7 3.34   3 3.34   1 3.57

  10  0.819  0.810  0.187-  13 2.47  37 2.56  42 2.57  32 2.58   1 3.60
  11  0.810  0.187  0.819-  15 2.47  33 2.56  38 2.57  40 2.58   1 3.60
  12  0.187  0.819  0.810-  16 2.47  41 2.56  34 2.57  36 2.58   1 3.60
  13  0.690  0.681  0.313-  10 2.47  47 2.56  51 2.57  43 2.58   2 3.60
  14  0.316  0.316  0.316-   9 2.54  44 2.63  49 2.63  54 2.63   5 3.34   7 3.34   3 3.34   2 3.57

  15  0.681  0.313  0.690-  11 2.47  52 2.56  45 2.57  50 2.58   2 3.60
  16  0.313  0.690  0.681-  12 2.47  46 2.56  48 2.57  53 2.58   2 3.60
  17  0.816  0.816  0.816-  22 2.54  34 2.63  38 2.63  42 2.63   6 3.34   8 3.34   4 3.34   1 3.57

  18  0.181  0.190  0.813-  21 2.47  36 2.56  39 2.57  33 2.58   1 3.60
  19  0.190  0.813  0.181-  23 2.47  32 2.56  35 2.57  41 2.58   1 3.60
  20  0.813  0.181  0.190-  24 2.47  40 2.56  31 2.57  37 2.58   1 3.60
  21  0.310  0.319  0.687-  18 2.47  50 2.56  54 2.57  46 2.58   2 3.60
  22  0.684  0.684  0.684-  17 2.54  45 2.63  48 2.63  51 2.63   6 3.34   8 3.34   4 3.34   2 3.57

  23  0.319  0.687  0.310-  19 2.47  53 2.56  44 2.57  47 2.58   2 3.60
  24  0.687  0.310  0.319-  20 2.47  43 2.56  49 2.57  52 2.58   2 3.60
  25  0.250  0.997  0.503-  36 2.62  53 2.62  35 2.62  54 2.62   5 3.63   7 3.63
  26  0.750  0.003  0.497-  37 2.62  52 2.62  51 2.62  38 2.62   6 3.63   8 3.63
  27  0.503  0.250  0.997-  40 2.62  50 2.62  49 2.62  39 2.62   3 3.63   7 3.63
  28  0.497  0.750  0.003-  41 2.62  47 2.62  42 2.62  48 2.62   4 3.63   8 3.63
  29  0.997  0.503  0.250-  32 2.62  43 2.62  31 2.62  44 2.62   3 3.63   5 3.63
  30  0.003  0.497  0.750-  33 2.62  46 2.62  45 2.62  34 2.62   4 3.63   6 3.63
  31  0.993  0.306  0.121-  20 2.57  29 2.62  33 2.63   9 2.63   3 3.35   1 3.68   5 3.74
  32  0.005  0.694  0.114-  19 2.56  10 2.58  29 2.62  34 2.63   1 3.65   4 3.76
  33  0.995  0.306  0.886-  11 2.56  18 2.58  30 2.62  31 2.63   1 3.65   3 3.76
  34  0.007  0.694  0.879-  12 2.57  30 2.62  32 2.63  17 2.63   4 3.35   1 3.68   6 3.74
  35  0.121  0.993  0.306-  19 2.57  25 2.62  37 2.63   9 2.63   5 3.35   1 3.68   7 3.74
  36  0.114  0.005  0.694-  18 2.56  12 2.58  25 2.62  38 2.63   1 3.65   6 3.76
  37  0.886  0.995  0.306-  10 2.56  20 2.58  26 2.62  35 2.63   1 3.65   5 3.76
  38  0.879  0.007  0.694-  11 2.57  26 2.62  36 2.63  17 2.63   6 3.35   1 3.68   8 3.74
  39  0.306  0.121  0.993-  18 2.57  27 2.62  41 2.63   9 2.63   7 3.35   1 3.68   3 3.74
  40  0.694  0.114  0.005-  20 2.56  11 2.58  27 2.62  42 2.63   1 3.65   8 3.76
  41  0.306  0.886  0.995-  12 2.56  19 2.58  28 2.62  39 2.63   1 3.65   7 3.76
  42  0.694  0.879  0.007-  10 2.57  28 2.62  40 2.63  17 2.63   8 3.35   1 3.68   4 3.74
  43  0.806  0.495  0.386-  24 2.56  13 2.58  29 2.62  45 2.63   2 3.65   6 3.76
  44  0.194  0.507  0.379-  23 2.57  29 2.62  46 2.63  14 2.63   5 3.35   2 3.68   3 3.74
  45  0.806  0.493  0.621-  15 2.57  30 2.62  43 2.63  22 2.63   6 3.35   2 3.68   4 3.74
  46  0.194  0.505  0.614-  16 2.56  21 2.58  30 2.62  44 2.63   2 3.65   5 3.76
  47  0.505  0.614  0.194-  13 2.56  23 2.58  28 2.62  49 2.63   2 3.65   3 3.76
  48  0.493  0.621  0.806-  16 2.57  28 2.62  50 2.63  22 2.63   4 3.35   2 3.68   8 3.74
  49  0.507  0.379  0.194-  24 2.57  27 2.62  47 2.63  14 2.63   3 3.35   2 3.68   7 3.74
  50  0.495  0.386  0.806-  21 2.56  15 2.58  27 2.62  48 2.63   2 3.65   4 3.76
  51  0.621  0.806  0.493-  13 2.57  26 2.62  53 2.63  22 2.63   8 3.35   2 3.68   6 3.74
  52  0.614  0.194  0.505-  15 2.56  24 2.58  26 2.62  54 2.63   2 3.65   7 3.76
  53  0.386  0.806  0.495-  23 2.56  16 2.58  25 2.62  51 2.63   2 3.65   8 3.76
  54  0.379  0.194  0.507-  21 2.57  25 2.62  52 2.63  14 2.63   7 3.35   2 3.68   5 3.74
 
  LATTYP: Found a simple cubic cell.
 ALAT       =    11.1730000000
  
  Lattice vectors:
  
 A1 = (  11.1730000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  11.1730000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  11.1730000000)


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
  0.011188  0.011188  0.011188      2.000000
  0.033563  0.011188  0.011188      6.000000
 -0.033563  0.011188  0.011188      6.000000
 -0.011188  0.011188  0.011188      6.000000
  0.033563  0.033563  0.011188      6.000000
 -0.033563  0.033563  0.011188     12.000000
 -0.011188  0.033563  0.011188     12.000000
 -0.033563 -0.033563  0.011188      6.000000
  0.033563  0.033563  0.033563      2.000000
 -0.033563  0.033563  0.033563      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= 123333
   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  10.42, 10.42, 10.42 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  20.83, 20.83, 20.83 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    65 NGY =   65 NGZ =   65
 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.  16.30 16.30 16.30*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=  -0.285E-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.               =      25.83       174.31
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.305919  2.467828 23.203695  1.705423
  Thomas-Fermi vector in A             =   2.436755
 
 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 :     1394.79
      direct lattice vectors                 reciprocal lattice vectors
    11.173000000  0.000000000  0.000000000     0.089501477  0.000000000  0.000000000
     0.000000000 11.173000000  0.000000000     0.000000000  0.089501477  0.000000000
     0.000000000  0.000000000 11.173000000     0.000000000  0.000000000  0.089501477

  length of vectors
    11.173000000 11.173000000 11.173000000     0.089501477  0.089501477  0.089501477


 
 k-points in units of 2pi/SCALE and weight: 4x4x4 Monkhorst-Pack grid               
   0.01118768  0.01118768  0.01118768       0.031
   0.03356305  0.01118768  0.01118768       0.094
  -0.03356305  0.01118768  0.01118768       0.094
  -0.01118768  0.01118768  0.01118768       0.094
   0.03356305  0.03356305  0.01118768       0.094
  -0.03356305  0.03356305  0.01118768       0.188
  -0.01118768  0.03356305  0.01118768       0.188
  -0.03356305 -0.03356305  0.01118768       0.094
   0.03356305  0.03356305  0.03356305       0.031
  -0.03356305  0.03356305  0.03356305       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  0.44562405  0.05437595
   0.75000000  0.55437595  0.94562405
   0.05437595  0.25000000  0.44562405
   0.94562405  0.75000000  0.55437595
   0.44562405  0.05437595  0.25000000
   0.55437595  0.94562405  0.75000000
   0.18447222  0.18447222  0.18447222
   0.81897873  0.80980080  0.18726646
   0.80980080  0.18726646  0.81897873
   0.18726646  0.81897873  0.80980080
   0.69019920  0.68102127  0.31273354
   0.31552778  0.31552778  0.31552778
   0.68102127  0.31273354  0.69019920
   0.31273354  0.69019920  0.68102127
   0.81552778  0.81552778  0.81552778
   0.18102127  0.19019920  0.81273354
   0.19019920  0.81273354  0.18102127
   0.81273354  0.18102127  0.19019920
   0.30980080  0.31897873  0.68726646
   0.68447222  0.68447222  0.68447222
   0.31897873  0.68726646  0.30980080
   0.68726646  0.30980080  0.31897873
   0.25000000  0.99714692  0.50285308
   0.75000000  0.00285308  0.49714692
   0.50285308  0.25000000  0.99714692
   0.49714692  0.75000000  0.00285308
   0.99714692  0.50285308  0.25000000
   0.00285308  0.49714692  0.75000000
   0.99311398  0.30640556  0.12126565
   0.00541529  0.69403210  0.11424963
   0.99458471  0.30596790  0.88575037
   0.00688602  0.69359444  0.87873435
   0.12126565  0.99311398  0.30640556
   0.11424963  0.00541529  0.69403210
   0.88575037  0.99458471  0.30596790
   0.87873435  0.00688602  0.69359444
   0.30640556  0.12126565  0.99311398
   0.69403210  0.11424963  0.00541529
   0.30596790  0.88575037  0.99458471
   0.69359444  0.87873435  0.00688602
   0.80596790  0.49458471  0.38575037
   0.19359444  0.50688602  0.37873435
   0.80640556  0.49311398  0.62126565
   0.19403210  0.50541529  0.61424963
   0.50541529  0.61424963  0.19403210
   0.49311398  0.62126565  0.80640556
   0.50688602  0.37873435  0.19359444
   0.49458471  0.38575037  0.80596790
   0.62126565  0.80640556  0.49311398
   0.61424963  0.19403210  0.50541529
   0.38575037  0.80596790  0.49458471
   0.37873435  0.19359444  0.50688602
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   5.58650000  5.58650000  5.58650000
   2.79325000  4.97895750  0.60754250
   8.37975000  6.19404250 10.56545750
   0.60754250  2.79325000  4.97895750
  10.56545750  8.37975000  6.19404250
   4.97895750  0.60754250  2.79325000
   6.19404250 10.56545750  8.37975000
   2.06110814  2.06110814  2.06110814
   9.15044936  9.04790436  2.09232814
   9.04790436  2.09232814  9.15044936
   2.09232814  9.15044936  9.04790436
   7.71159564  7.60905064  3.49417186
   3.52539186  3.52539186  3.52539186
   7.60905064  3.49417186  7.71159564
   3.49417186  7.71159564  7.60905064
   9.11189186  9.11189186  9.11189186
   2.02255064  2.12509564  9.08067186
   2.12509564  9.08067186  2.02255064
   9.08067186  2.02255064  2.12509564
   3.46140436  3.56394936  7.67882814
   7.64760814  7.64760814  7.64760814
   3.56394936  7.67882814  3.46140436
   7.67882814  3.46140436  3.56394936
   2.79325000 11.14112250  5.61837750
   8.37975000  0.03187750  5.55462250
   5.61837750  2.79325000 11.14112250
   5.55462250  8.37975000  0.03187750
  11.14112250  5.61837750  2.79325000
   0.03187750  5.55462250  8.37975000
  11.09606250  3.42346933  1.35490110
   0.06050500  7.75442067  1.27651110
  11.11249500  3.41857933  9.89648890
   0.07693750  7.74953067  9.81809890
   1.35490110 11.09606250  3.42346933
   1.27651110  0.06050500  7.75442067
   9.89648890 11.11249500  3.41857933
   9.81809890  0.07693750  7.74953067
   3.42346933  1.35490110 11.09606250
   7.75442067  1.27651110  0.06050500
   3.41857933  9.89648890 11.11249500
   7.74953067  9.81809890  0.07693750
   9.00507933  5.52599500  4.30998890
   2.16303067  5.66343750  4.23159890
   9.00996933  5.50956250  6.94140110
   2.16792067  5.64700500  6.86301110
   5.64700500  6.86301110  2.16792067
   5.50956250  6.94140110  9.00996933
   5.66343750  4.23159890  2.16303067
   5.52599500  4.30998890  9.00507933
   6.94140110  9.00996933  5.50956250
   6.86301110  2.16792067  5.64700500
   4.30998890  9.00507933  5.52599500
   4.23159890  2.16303067  5.66343750
 


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


 k-point  1 :   0.1250 0.1250 0.1250  plane waves:   18139
 k-point  2 :   0.3750 0.1250 0.1250  plane waves:   18121
 k-point  3 :  -0.3750 0.1250 0.1250  plane waves:   18121
 k-point  4 :  -0.1250 0.1250 0.1250  plane waves:   18139
 k-point  5 :   0.3750 0.3750 0.1250  plane waves:   18158
 k-point  6 :  -0.3750 0.3750 0.1250  plane waves:   18158
 k-point  7 :  -0.1250 0.3750 0.1250  plane waves:   18121
 k-point  8 :  -0.3750-0.3750 0.1250  plane waves:   18158
 k-point  9 :   0.3750 0.3750 0.3750  plane waves:   18079
 k-point 10 :  -0.3750 0.3750 0.3750  plane waves:   18079

 maximum and minimum number of plane-waves per node :      1539     1484

 maximum number of plane-waves:     18158
 maximum index in each direction: 
   IXMAX=   16   IYMAX=   16   IZMAX=   16
   IXMIN=  -16   IYMIN=  -16   IZMIN=  -16

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

 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP on root node    61007. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :       8004. kBytes
   fftplans  :       5301. kBytes
   grid      :       3718. kBytes
   one-center:         77. kBytes
   wavefun   :      13907. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 33   NGY = 33   NGZ = 33
  (NGX  =140   NGY  =140   NGZ  =140)
  gives a total of  35937 points

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


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


 Maximum index for augmentation-charges         2941 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.159
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0040: real time    0.0023


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


    POTLOK:  cpu time    0.0440: real time    0.0441
    SETDIJ:  cpu time    0.0520: real time    0.0520
     EDDAV:  cpu time    9.2846: real time    9.3131
       DOS:  cpu time    0.0000: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    9.3886: real time    9.4145

 eigenvalue-minimisations  :  8824
 total energy-change (2. order) : 0.1051484E+05  (-0.1836342E+05)
 number of electron     708.0000000 magnetization 
 augmentation part      708.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4503.37439034
  Ewald energy   TEWEN  =    -60710.96714386
  -Hartree energ DENC   =    -37070.41414628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3399.30210093
  PAW double counting   =     74674.74662798   -93125.37054927
  entropy T*S    EENTRO =        -0.00785368
  eigenvalues    EBANDS =       965.69815355
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     10514.84116406 eV

  energy without entropy =    10514.84901774  energy(sigma->0) =    10514.84312748


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




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


     EDDAV:  cpu time    9.0366: real time    9.0641
       DOS:  cpu time    0.0040: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    9.0406: real time    9.0841

 eigenvalue-minimisations  :  8480
 total energy-change (2. order) :-0.8131476E+04  (-0.7749664E+04)
 number of electron     708.0000000 magnetization 
 augmentation part      708.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4503.37439034
  Ewald energy   TEWEN  =    -60710.96714386
  -Hartree energ DENC   =    -37070.41414628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3399.30210093
  PAW double counting   =     74674.74662798   -93125.37054927
  entropy T*S    EENTRO =        -0.01732801
  eigenvalues    EBANDS =     -7165.76793393
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      2383.36560224 eV

  energy without entropy =     2383.38293025  energy(sigma->0) =     2383.36993424


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




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


     EDDAV:  cpu time    9.3166: real time    9.3430
       DOS:  cpu time    0.0040: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    9.3206: real time    9.3513

 eigenvalue-minimisations  :  8688
 total energy-change (2. order) :-0.2228368E+04  (-0.2113063E+04)
 number of electron     708.0000000 magnetization 
 augmentation part      708.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4503.37439034
  Ewald energy   TEWEN  =    -60710.96714386
  -Hartree energ DENC   =    -37070.41414628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3399.30210093
  PAW double counting   =     74674.74662798   -93125.37054927
  entropy T*S    EENTRO =         0.00450463
  eigenvalues    EBANDS =     -9394.15774144
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       154.99762738 eV

  energy without entropy =      154.99312274  energy(sigma->0) =      154.99650122


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




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


     EDDAV:  cpu time    9.9086: real time    9.9377
       DOS:  cpu time    0.0040: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    9.9126: real time    9.9449

 eigenvalue-minimisations  :  9744
 total energy-change (2. order) :-0.3496172E+03  (-0.3344598E+03)
 number of electron     708.0000000 magnetization 
 augmentation part      708.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4503.37439034
  Ewald energy   TEWEN  =    -60710.96714386
  -Hartree energ DENC   =    -37070.41414628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3399.30210093
  PAW double counting   =     74674.74662798   -93125.37054927
  entropy T*S    EENTRO =         0.00468903
  eigenvalues    EBANDS =     -9743.77509648
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -194.61954327 eV

  energy without entropy =     -194.62423229  energy(sigma->0) =     -194.62071552


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




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


     EDDAV:  cpu time    9.9406: real time    9.9657
       DOS:  cpu time    0.0000: real time    0.0035
    CHARGE:  cpu time    0.3640: real time    0.3655
    MIXING:  cpu time    0.0040: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   10.3086: real time   10.3401

 eigenvalue-minimisations  :  9800
 total energy-change (2. order) :-0.2409843E+02  (-0.2369404E+02)
 number of electron     708.0000014 magnetization 
 augmentation part      378.2024397 magnetization 

 Broyden mixing:
  rms(total) = 0.11772E+01    rms(broyden)= 0.11767E+01
  rms(prec ) = 0.16365E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4503.37439034
  Ewald energy   TEWEN  =    -60710.96714386
  -Hartree energ DENC   =    -37070.41414628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3399.30210093
  PAW double counting   =     74674.74662798   -93125.37054927
  entropy T*S    EENTRO =         0.00488754
  eigenvalues    EBANDS =     -9767.87372445
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -218.71797273 eV

  energy without entropy =     -218.72286027  energy(sigma->0) =     -218.71919462


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




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


    POTLOK:  cpu time    0.1160: real time    0.1161
    SETDIJ:  cpu time    0.0520: real time    0.0510
     EDDAV:  cpu time   13.0768: real time   13.1151
       DOS:  cpu time    0.0040: real time    0.0033
    CHARGE:  cpu time    0.3600: real time    0.3626
    MIXING:  cpu time    0.0000: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   13.6089: real time   13.6534

 eigenvalue-minimisations  : 14200
 total energy-change (2. order) : 0.1580961E+01  (-0.1867916E+01)
 number of electron     708.0000014 magnetization 
 augmentation part      377.5834575 magnetization 

 Broyden mixing:
  rms(total) = 0.62625E+00    rms(broyden)= 0.62622E+00
  rms(prec ) = 0.82997E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9671
  1.9671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4503.37439034
  Ewald energy   TEWEN  =    -60710.96714386
  -Hartree energ DENC   =    -37027.40639031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3394.15910105
  PAW double counting   =     75559.09530998   -94039.70157136
  entropy T*S    EENTRO =         0.00640213
  eigenvalues    EBANDS =     -9774.17669395
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -217.13701165 eV

  energy without entropy =     -217.14341377  energy(sigma->0) =     -217.13861218


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




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


    POTLOK:  cpu time    0.0400: real time    0.0427
    SETDIJ:  cpu time    0.0520: real time    0.0514
     EDDAV:  cpu time   10.3006: real time   10.3320
       DOS:  cpu time    0.0040: real time    0.0033
    CHARGE:  cpu time    0.3640: real time    0.3626
    MIXING:  cpu time    0.0000: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   10.7647: real time   10.7969

 eigenvalue-minimisations  : 10264
 total energy-change (2. order) : 0.5948209E+00  (-0.4007902E+00)
 number of electron     708.0000014 magnetization 
 augmentation part      377.6844918 magnetization 

 Broyden mixing:
  rms(total) = 0.17644E+00    rms(broyden)= 0.17642E+00
  rms(prec ) = 0.23381E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7024
  1.1294  2.2754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4503.37439034
  Ewald energy   TEWEN  =    -60710.96714386
  -Hartree energ DENC   =    -36995.41453653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3390.04467802
  PAW double counting   =     76476.60497908   -95000.89962406
  entropy T*S    EENTRO =         0.00329533
  eigenvalues    EBANDS =     -9757.76781344
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -216.54219078 eV

  energy without entropy =     -216.54548612  energy(sigma->0) =     -216.54301462


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




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


    POTLOK:  cpu time    0.0440: real time    0.0424
    SETDIJ:  cpu time    0.0520: real time    0.0520
     EDDAV:  cpu time   10.8087: real time   10.8423
       DOS:  cpu time    0.0040: real time    0.0035
    CHARGE:  cpu time    0.3640: real time    0.3632
    MIXING:  cpu time    0.0000: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   11.2727: real time   11.3084

 eigenvalue-minimisations  : 11008
 total energy-change (2. order) :-0.2532898E-01  (-0.6509787E-01)
 number of electron     708.0000014 magnetization 
 augmentation part      377.6218154 magnetization 

 Broyden mixing:
  rms(total) = 0.57767E-01    rms(broyden)= 0.57751E-01
  rms(prec ) = 0.81130E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6792
  1.0342  1.5478  2.4557

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4503.37439034
  Ewald energy   TEWEN  =    -60710.96714386
  -Hartree energ DENC   =    -36992.20612001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3389.37590737
  PAW double counting   =     76740.27518951   -95293.86113389
  entropy T*S    EENTRO =         0.00415387
  eigenvalues    EBANDS =     -9731.04234742
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -216.56751976 eV

  energy without entropy =     -216.57167363  energy(sigma->0) =     -216.56855823


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




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


    POTLOK:  cpu time    0.0440: real time    0.0426
    SETDIJ:  cpu time    0.0520: real time    0.0523
     EDDAV:  cpu time   10.9207: real time   10.9518
       DOS:  cpu time    0.0000: real time    0.0028
    CHARGE:  cpu time    0.3640: real time    0.3617
    MIXING:  cpu time    0.0000: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time   11.3807: real time   11.4162

 eigenvalue-minimisations  : 11160
 total energy-change (2. order) :-0.1176125E-01  (-0.1010589E-01)
 number of electron     708.0000014 magnetization 
 augmentation part      377.6169167 magnetization 

 Broyden mixing:
  rms(total) = 0.28595E-01    rms(broyden)= 0.28592E-01
  rms(prec ) = 0.38753E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6880
  2.6333  2.0075  1.0556  1.0556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4503.37439034
  Ewald energy   TEWEN  =    -60710.96714386
  -Hartree energ DENC   =    -36990.60892819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3389.28425183
  PAW double counting   =     76757.07339135   -95314.58558382
  entropy T*S    EENTRO =         0.00414045
  eigenvalues    EBANDS =     -9728.63338345
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -216.57928101 eV

  energy without entropy =     -216.58342145  energy(sigma->0) =     -216.58031612


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




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


    POTLOK:  cpu time    0.0440: real time    0.0424
    SETDIJ:  cpu time    0.0520: real time    0.0531
     EDDAV:  cpu time   10.5567: real time   10.5880
       DOS:  cpu time    0.0040: real time    0.0036
    CHARGE:  cpu time    0.3600: real time    0.3614
    MIXING:  cpu time    0.0000: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time   11.0167: real time   11.0537

 eigenvalue-minimisations  : 10656
 total energy-change (2. order) :-0.6461295E-02  (-0.2820586E-02)
 number of electron     708.0000014 magnetization 
 augmentation part      377.6127929 magnetization 

 Broyden mixing:
  rms(total) = 0.96116E-02    rms(broyden)= 0.96068E-02
  rms(prec ) = 0.13376E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6209
  2.7637  2.1887  1.1382  1.1382  0.8757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4503.37439034
  Ewald energy   TEWEN  =    -60710.96714386
  -Hartree energ DENC   =    -36991.08596438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3389.32349800
  PAW double counting   =     76743.68116156   -95303.03282122
  entropy T*S    EENTRO =         0.00423645
  eigenvalues    EBANDS =     -9726.36268354
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -216.58574230 eV

  energy without entropy =     -216.58997876  energy(sigma->0) =     -216.58680142


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




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


    POTLOK:  cpu time    0.0400: real time    0.0421
    SETDIJ:  cpu time    0.0520: real time    0.0514
     EDDAV:  cpu time   10.1766: real time   10.2673
       DOS:  cpu time    0.0040: real time    0.0032
    CHARGE:  cpu time    0.3600: real time    0.3635
    MIXING:  cpu time    0.0040: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time   10.6407: real time   10.7328

 eigenvalue-minimisations  : 10040
 total energy-change (2. order) :-0.1063168E-02  (-0.4241685E-03)
 number of electron     708.0000014 magnetization 
 augmentation part      377.6173502 magnetization 

 Broyden mixing:
  rms(total) = 0.52443E-02    rms(broyden)= 0.52383E-02
  rms(prec ) = 0.74977E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6640
  2.7828  2.3022  1.8515  1.1088  1.1088  0.8299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4503.37439034
  Ewald energy   TEWEN  =    -60710.96714386
  -Hartree energ DENC   =    -36992.22682017
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3389.35076162
  PAW double counting   =     76737.98577210   -95297.38497434
  entropy T*S    EENTRO =         0.00431855
  eigenvalues    EBANDS =     -9725.20269405
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -216.58680547 eV

  energy without entropy =     -216.59112402  energy(sigma->0) =     -216.58788511


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




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


    POTLOK:  cpu time    0.0440: real time    0.0424
    SETDIJ:  cpu time    0.0520: real time    0.0525
     EDDAV:  cpu time    9.8366: real time    9.8654
       DOS:  cpu time    0.0000: real time    0.0032
    CHARGE:  cpu time    0.3640: real time    0.3610
    MIXING:  cpu time    0.0000: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time   10.2966: real time   10.3298

 eigenvalue-minimisations  :  9632
 total energy-change (2. order) :-0.3835878E-03  (-0.1735146E-03)
 number of electron     708.0000014 magnetization 
 augmentation part      377.6194022 magnetization 

 Broyden mixing:
  rms(total) = 0.21444E-02    rms(broyden)= 0.21298E-02
  rms(prec ) = 0.28977E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6379
  3.0976  2.5296  1.9545  1.0888  1.0888  0.9681  0.7381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4503.37439034
  Ewald energy   TEWEN  =    -60710.96714386
  -Hartree energ DENC   =    -36993.63227099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3389.37817491
  PAW double counting   =     76733.27513215   -95292.33374532
  entropy T*S    EENTRO =         0.00432949
  eigenvalues    EBANDS =     -9724.16564012
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -216.58718906 eV

  energy without entropy =     -216.59151855  energy(sigma->0) =     -216.58827143


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




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


    POTLOK:  cpu time    0.0440: real time    0.0424
    SETDIJ:  cpu time    0.0480: real time    0.0512
     EDDAV:  cpu time   10.3686: real time   10.3994
       DOS:  cpu time    0.0040: real time    0.0035
    CHARGE:  cpu time    0.3600: real time    0.3617
    MIXING:  cpu time    0.0000: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   10.8287: real time   10.8633

 eigenvalue-minimisations  : 10384
 total energy-change (2. order) :-0.6886246E-04  (-0.4123687E-04)
 number of electron     708.0000014 magnetization 
 augmentation part      377.6190839 magnetization 

 Broyden mixing:
  rms(total) = 0.92602E-03    rms(broyden)= 0.89257E-03
  rms(prec ) = 0.12626E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6292
  3.3236  2.4930  1.6844  1.6844  1.1077  1.1077  0.9287  0.7041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4503.37439034
  Ewald energy   TEWEN  =    -60710.96714386
  -Hartree energ DENC   =    -36994.01911123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3389.38943219
  PAW double counting   =     76731.29541573   -95290.22915473
  entropy T*S    EENTRO =         0.00433455
  eigenvalues    EBANDS =     -9723.91500525
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -216.58725792 eV

  energy without entropy =     -216.59159247  energy(sigma->0) =     -216.58834156


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




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


    POTLOK:  cpu time    0.0440: real time    0.0438
    SETDIJ:  cpu time    0.0520: real time    0.0511
     EDDAV:  cpu time   11.5327: real time   11.5653
       DOS:  cpu time    0.0040: real time    0.0034
    CHARGE:  cpu time    0.3600: real time    0.3632
    MIXING:  cpu time    0.0040: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time   11.9967: real time   12.0307

 eigenvalue-minimisations  : 12032
 total energy-change (2. order) :-0.3962984E-04  (-0.3260904E-04)
 number of electron     708.0000014 magnetization 
 augmentation part      377.6187723 magnetization 

 Broyden mixing:
  rms(total) = 0.51702E-03    rms(broyden)= 0.45471E-03
  rms(prec ) = 0.57794E-03
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6633
  3.4282  2.6168  2.2457  1.6850  1.0750  1.0750  1.1692  0.9730  0.7014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4503.37439034
  Ewald energy   TEWEN  =    -60710.96714386
  -Hartree energ DENC   =    -36994.07502469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3389.39282153
  PAW double counting   =     76730.90040594   -95289.79946374
  entropy T*S    EENTRO =         0.00434285
  eigenvalues    EBANDS =     -9723.89721024
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -216.58729755 eV

  energy without entropy =     -216.59164040  energy(sigma->0) =     -216.58838326


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




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


    POTLOK:  cpu time    0.0440: real time    0.0428
    SETDIJ:  cpu time    0.0480: real time    0.0511
     EDDAV:  cpu time   10.2406: real time   10.2703
       DOS:  cpu time    0.0040: real time    0.0032
    CHARGE:  cpu time    0.3640: real time    0.3628
    MIXING:  cpu time    0.0000: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time   10.7007: real time   10.7354

 eigenvalue-minimisations  : 10208
 total energy-change (2. order) :-0.4608766E-05  (-0.1692090E-05)
 number of electron     708.0000014 magnetization 
 augmentation part      377.6188714 magnetization 

 Broyden mixing:
  rms(total) = 0.31114E-03    rms(broyden)= 0.19075E-03
  rms(prec ) = 0.23589E-03
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6300
  3.5339  2.6372  2.1619  1.5408  1.3118  1.3118  1.0774  1.0774  0.9607  0.6867

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4503.37439034
  Ewald energy   TEWEN  =    -60710.96714386
  -Hartree energ DENC   =    -36994.13957239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3389.39334151
  PAW double counting   =     76731.20998591   -95290.05417872
  entropy T*S    EENTRO =         0.00434330
  eigenvalues    EBANDS =     -9723.88805260
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -216.58730216 eV

  energy without entropy =     -216.59164546  energy(sigma->0) =     -216.58838798


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




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


    POTLOK:  cpu time    0.0440: real time    0.0423
    SETDIJ:  cpu time    0.0480: real time    0.0509
     EDDAV:  cpu time   11.2527: real time   11.2882
       DOS:  cpu time    0.0040: real time    0.0035
    CHARGE:  cpu time    0.3640: real time    0.3639
    MIXING:  cpu time    0.0000: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time   11.7167: real time   11.7546

 eigenvalue-minimisations  : 11552
 total energy-change (2. order) :-0.2999150E-06  (-0.2121262E-06)
 number of electron     708.0000014 magnetization 
 augmentation part      377.6188028 magnetization 

 Broyden mixing:
  rms(total) = 0.26149E-03    rms(broyden)= 0.89301E-04
  rms(prec ) = 0.11425E-03
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6682
  3.6222  2.6644  2.2565  2.2565  1.3575  1.3575  1.0879  1.0879  0.9848  0.9848
  0.6907

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4503.37439034
  Ewald energy   TEWEN  =    -60710.96714386
  -Hartree energ DENC   =    -36994.15559236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3389.39370287
  PAW double counting   =     76731.24485002   -95290.09909916
  entropy T*S    EENTRO =         0.00434242
  eigenvalues    EBANDS =     -9723.86233707
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -216.58730246 eV

  energy without entropy =     -216.59164488  energy(sigma->0) =     -216.58838806


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




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


    POTLOK:  cpu time    0.0440: real time    0.0425
    SETDIJ:  cpu time    0.0520: real time    0.0525
     EDDAV:  cpu time   11.3407: real time   11.3733
       DOS:  cpu time    0.0040: real time    0.0037
    CHARGE:  cpu time    0.3600: real time    0.3635
    MIXING:  cpu time    0.0040: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   11.8047: real time   11.8407

 eigenvalue-minimisations  : 11760
 total energy-change (2. order) :-0.3813911E-06  (-0.7058089E-07)
 number of electron     708.0000014 magnetization 
 augmentation part      377.6187641 magnetization 

 Broyden mixing:
  rms(total) = 0.24723E-03    rms(broyden)= 0.26858E-04
  rms(prec ) = 0.35181E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6377
  3.6330  2.8187  2.4506  1.8136  1.6358  1.3006  1.3006  1.0704  1.0704  0.9706
  0.8988  0.6900

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4503.37439034
  Ewald energy   TEWEN  =    -60710.96714386
  -Hartree energ DENC   =    -36994.15255144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3389.39377130
  PAW double counting   =     76731.28869788   -95290.15263442
  entropy T*S    EENTRO =         0.00434196
  eigenvalues    EBANDS =     -9723.85575895
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -216.58730284 eV

  energy without entropy =     -216.59164480  energy(sigma->0) =     -216.58838833


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




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


    POTLOK:  cpu time    0.0440: real time    0.0422
    SETDIJ:  cpu time    0.0480: real time    0.0518
     EDDAV:  cpu time   10.0206: real time   10.0529
       DOS:  cpu time    0.0040: real time    0.0034
    CHARGE:  cpu time    0.3640: real time    0.3623
    MIXING:  cpu time    0.0000: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time   10.4847: real time   10.5185

 eigenvalue-minimisations  :  9896
 total energy-change (2. order) :-0.1523149E-06  (-0.2755822E-07)
 number of electron     708.0000014 magnetization 
 augmentation part      377.6187491 magnetization 

 Broyden mixing:
  rms(total) = 0.24659E-03    rms(broyden)= 0.20116E-04
  rms(prec ) = 0.23667E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6441
  3.6482  2.8801  2.4559  1.9342  1.9342  1.3468  1.3468  1.0786  1.0786  1.0284
  0.9746  0.9746  0.6924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4503.37439034
  Ewald energy   TEWEN  =    -60710.96714386
  -Hartree energ DENC   =    -36994.15176606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3389.39362368
  PAW double counting   =     76731.32270939   -95290.18595773
  entropy T*S    EENTRO =         0.00434196
  eigenvalues    EBANDS =     -9723.85708505
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -216.58730299 eV

  energy without entropy =     -216.59164495  energy(sigma->0) =     -216.58838848


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




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


    POTLOK:  cpu time    0.0440: real time    0.0424
    SETDIJ:  cpu time    0.0520: real time    0.0508
     EDDAV:  cpu time    9.7086: real time    9.7365
       DOS:  cpu time    0.0000: real time    0.0033
    CHARGE:  cpu time    0.3640: real time    0.3623
    MIXING:  cpu time    0.0000: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   10.1686: real time   10.2007

 eigenvalue-minimisations  :  9424
 total energy-change (2. order) :-0.1047738E-08  (-0.3875192E-08)
 number of electron     708.0000014 magnetization 
 augmentation part      377.6187455 magnetization 

 Broyden mixing:
  rms(total) = 0.24588E-03    rms(broyden)= 0.74530E-05
  rms(prec ) = 0.95870E-05
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6666
  3.6691  3.0056  2.5102  2.5102  2.0758  1.3369  1.3369  1.2697  1.0649  1.0649
  0.6931  0.9675  0.9141  0.9141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4503.37439034
  Ewald energy   TEWEN  =    -60710.96714386
  -Hartree energ DENC   =    -36994.15035826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3389.39351402
  PAW double counting   =     76731.32553495   -95290.18702123
  entropy T*S    EENTRO =         0.00434193
  eigenvalues    EBANDS =     -9723.86014522
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -216.58730299 eV

  energy without entropy =     -216.59164493  energy(sigma->0) =     -216.58838848


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




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


    POTLOK:  cpu time    0.0440: real time    0.0421
    SETDIJ:  cpu time    0.0520: real time    0.0523
     EDDAV:  cpu time    8.6325: real time    8.6560
       DOS:  cpu time    0.0040: real time    0.0039
    CHARGE:  cpu time    0.3600: real time    0.3631
    MIXING:  cpu time    0.0040: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    9.0966: real time    9.1235

 eigenvalue-minimisations  :  7848
 total energy-change (2. order) : 0.3521563E-08  (-0.1544389E-08)
 number of electron     708.0000014 magnetization 
 augmentation part      377.6187464 magnetization 

 Broyden mixing:
  rms(total) = 0.24578E-03    rms(broyden)= 0.28089E-05
  rms(prec ) = 0.35771E-05
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6392
  3.7093  3.0289  2.5357  2.5357  1.6230  1.5193  1.5193  1.3282  0.6927  1.0723
  1.0723  1.0079  1.0079  0.9678  0.9678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4503.37439034
  Ewald energy   TEWEN  =    -60710.96714386
  -Hartree energ DENC   =    -36994.14917446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3389.39347032
  PAW double counting   =     76731.32348873   -95290.18493019
  entropy T*S    EENTRO =         0.00434195
  eigenvalues    EBANDS =     -9723.86133016
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -216.58730299 eV

  energy without entropy =     -216.59164494  energy(sigma->0) =     -216.58838848


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




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


    POTLOK:  cpu time    0.0440: real time    0.0427
    SETDIJ:  cpu time    0.0480: real time    0.0514
     EDDAV:  cpu time    6.7124: real time    6.7321
       DOS:  cpu time    0.0040: real time    0.0037
    CHARGE:  cpu time    0.3600: real time    0.3612
    MIXING:  cpu time    0.0040: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    7.1724: real time    7.1968

 eigenvalue-minimisations  :  5048
 total energy-change (2. order) :-0.5456968E-08  (-0.9232328E-10)
 number of electron     708.0000014 magnetization 
 augmentation part      377.6187430 magnetization 

 Broyden mixing:
  rms(total) = 0.24578E-03    rms(broyden)= 0.24029E-05
  rms(prec ) = 0.28640E-05
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6482
  3.7111  3.1089  2.4395  2.4395  2.0976  2.0976  1.3517  1.3517  0.6930  1.1204
  1.1204  1.0293  1.0293  0.9061  0.9374  0.9374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4503.37439034
  Ewald energy   TEWEN  =    -60710.96714386
  -Hartree energ DENC   =    -36994.14948237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3389.39349317
  PAW double counting   =     76731.32328357   -95290.18536465
  entropy T*S    EENTRO =         0.00434195
  eigenvalues    EBANDS =     -9723.86040548
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -216.58730300 eV

  energy without entropy =     -216.59164495  energy(sigma->0) =     -216.58838848


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




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


    POTLOK:  cpu time    0.0440: real time    0.0419
    SETDIJ:  cpu time    0.0480: real time    0.0509
     EDDAV:  cpu time    6.6524: real time    6.6693
       DOS:  cpu time    0.0000: real time    0.0031
    CHARGE:  cpu time    0.3640: real time    0.3624
    MIXING:  cpu time    0.0000: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    7.1084: real time    7.1329

 eigenvalue-minimisations  :  4960
 total energy-change (2. order) :-0.3914465E-08  (-0.1293685E-10)
 number of electron     708.0000014 magnetization 
 augmentation part      377.6187423 magnetization 

 Broyden mixing:
  rms(total) = 0.24577E-03    rms(broyden)= 0.12026E-05
  rms(prec ) = 0.14246E-05
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6228
  3.7303  3.1503  2.6319  2.3706  2.3706  1.8328  1.4062  1.2874  1.1828  1.1828
  0.6929  1.0390  1.0390  0.9294  0.9294  0.9481  0.8642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4503.37439034
  Ewald energy   TEWEN  =    -60710.96714386
  -Hartree energ DENC   =    -36994.14946820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3389.39349371
  PAW double counting   =     76731.32382432   -95290.18591579
  entropy T*S    EENTRO =         0.00434194
  eigenvalues    EBANDS =     -9723.86040980
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -216.58730300 eV

  energy without entropy =     -216.59164494  energy(sigma->0) =     -216.58838848


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




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


    POTLOK:  cpu time    0.0400: real time    0.0423
    SETDIJ:  cpu time    0.0520: real time    0.0518
     EDDAV:  cpu time    6.7004: real time    6.7192
       DOS:  cpu time    0.0040: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    6.8004: real time    6.8204

 eigenvalue-minimisations  :  4960
 total energy-change (2. order) : 0.9313226E-09  (-0.8550740E-11)
 number of electron     708.0000014 magnetization 
 augmentation part      377.6187423 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4503.37439034
  Ewald energy   TEWEN  =    -60710.96714386
  -Hartree energ DENC   =    -36994.14944890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3389.39348999
  PAW double counting   =     76731.32400363   -95290.18601040
  entropy T*S    EENTRO =         0.00434194
  eigenvalues    EBANDS =     -9723.86051008
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -216.58730300 eV

  energy without entropy =     -216.59164494  energy(sigma->0) =     -216.58838848


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




 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 -37.8179       2 -37.8179       3 -38.2850       4 -38.2850       5 -38.2850
       6 -38.2850       7 -38.2850       8 -38.2850       9 -30.5919      10 -30.4318
      11 -30.4318      12 -30.4318      13 -30.4318      14 -30.5919      15 -30.4318
      16 -30.4318      17 -30.5919      18 -30.4318      19 -30.4318      20 -30.4318
      21 -30.4318      22 -30.5919      23 -30.4318      24 -30.4318      25 -32.1394
      26 -32.1394      27 -32.1394      28 -32.1394      29 -32.1394      30 -32.1394
      31 -31.7859      32 -31.7841      33 -31.7841      34 -31.7859      35 -31.7859
      36 -31.7841      37 -31.7841      38 -31.7859      39 -31.7859      40 -31.7841
      41 -31.7841      42 -31.7859      43 -31.7841      44 -31.7859      45 -31.7859
      46 -31.7841      47 -31.7841      48 -31.7859      49 -31.7859      50 -31.7841
      51 -31.7859      52 -31.7841      53 -31.7841      54 -31.7859
 
 
 
 E-fermi :   2.8373     XC(G=0):  -9.5888     alpha+bet : -8.6150


 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -25.9171      2.00000
      2     -25.9168      2.00000
      3     -25.9156      2.00000
      4     -25.9156      2.00000
      5     -25.9153      2.00000
      6     -25.9153      2.00000
      7     -25.4711      2.00000
      8     -25.4711      2.00000
      9     -22.0624      2.00000
     10     -22.0624      2.00000
     11     -22.0624      2.00000
     12     -22.0615      2.00000
     13     -22.0615      2.00000
     14     -22.0615      2.00000
     15     -22.0569      2.00000
     16     -22.0569      2.00000
     17     -22.0568      2.00000
     18     -22.0556      2.00000
     19     -22.0556      2.00000
     20     -22.0555      2.00000
     21     -22.0528      2.00000
     22     -22.0528      2.00000
     23     -22.0527      2.00000
     24     -22.0527      2.00000
     25     -22.0527      2.00000
     26     -22.0527      2.00000
     27     -22.0308      2.00000
     28     -22.0308      2.00000
     29     -22.0308      2.00000
     30     -22.0299      2.00000
     31     -22.0299      2.00000
     32     -22.0299      2.00000
     33     -22.0278      2.00000
     34     -22.0278      2.00000
     35     -22.0278      2.00000
     36     -22.0272      2.00000
     37     -22.0272      2.00000
     38     -22.0272      2.00000
     39     -21.7793      2.00000
     40     -21.7792      2.00000
     41     -21.7791      2.00000
     42     -21.7791      2.00000
     43     -21.7791      2.00000
     44     -21.7791      2.00000
     45     -21.7791      2.00000
     46     -21.7789      2.00000
     47     -21.7789      2.00000
     48     -21.7757      2.00000
     49     -21.7754      2.00000
     50     -21.7754      2.00000
     51     -21.7397      2.00000
     52     -21.7397      2.00000
     53     -21.7393      2.00000
     54     -21.7274      2.00000
     55     -21.7274      2.00000
     56     -21.7270      2.00000
     57     -21.7240      2.00000
     58     -21.7240      2.00000
     59     -21.7240      2.00000
     60     -21.7223      2.00000
     61     -21.7223      2.00000
     62     -21.7217      2.00000
     63     -21.7062      2.00000
     64     -21.7060      2.00000
     65     -21.7060      2.00000
     66     -21.7040      2.00000
     67     -21.7040      2.00000
     68     -21.7040      2.00000
     69     -21.7036      2.00000
     70     -21.7036      2.00000
     71     -21.7035      2.00000
     72     -21.7033      2.00000
     73     -21.7033      2.00000
     74     -21.7033      2.00000
     75     -21.6918      2.00000
     76     -21.6918      2.00000
     77     -21.6917      2.00000
     78     -21.6836      2.00000
     79     -21.6832      2.00000
     80     -21.6828      2.00000
     81     -21.6826      2.00000
     82     -21.6826      2.00000
     83     -21.6817      2.00000
     84     -21.6817      2.00000
     85     -21.6816      2.00000
     86     -21.6815      2.00000
     87     -21.6815      2.00000
     88     -21.6812      2.00000
     89     -21.6812      2.00000
     90     -21.6790      2.00000
     91     -21.6790      2.00000
     92     -21.6789      2.00000
     93     -21.6756      2.00000
     94     -21.6755      2.00000
     95     -21.6755      2.00000
     96     -21.6741      2.00000
     97     -21.6741      2.00000
     98     -21.6735      2.00000
     99     -21.6697      2.00000
    100     -21.6697      2.00000
    101     -21.6690      2.00000
    102     -21.6687      2.00000
    103     -21.6687      2.00000
    104     -21.6684      2.00000
    105     -21.6677      2.00000
    106     -21.6676      2.00000
    107     -21.6676      2.00000
    108     -21.6675      2.00000
    109     -21.6672      2.00000
    110     -21.6672      2.00000
    111     -21.6668      2.00000
    112     -21.6668      2.00000
    113     -21.6666      2.00000
    114     -21.6663      2.00000
    115     -21.6663      2.00000
    116     -21.6658      2.00000
    117     -21.6656      2.00000
    118     -21.6655      2.00000
    119     -21.6655      2.00000
    120     -21.6651      2.00000
    121     -21.6645      2.00000
    122     -21.6645      2.00000
    123     -21.6620      2.00000
    124     -21.6619      2.00000
    125     -21.6619      2.00000
    126     -21.6610      2.00000
    127     -21.6610      2.00000
    128     -21.6608      2.00000
    129     -21.6603      2.00000
    130     -21.6603      2.00000
    131     -21.6597      2.00000
    132     -21.6596      2.00000
    133     -21.6594      2.00000
    134     -21.6594      2.00000
    135     -21.6536      2.00000
    136     -21.6536      2.00000
    137     -21.6535      2.00000
    138     -21.6522      2.00000
    139     -21.6522      2.00000
    140     -21.6520      2.00000
    141     -21.6520      2.00000
    142     -21.6520      2.00000
    143     -21.6518      2.00000
    144     -21.6515      2.00000
    145     -21.6515      2.00000
    146     -21.6513      2.00000
    147     -21.6345      2.00000
    148     -21.6343      2.00000
    149     -21.6343      2.00000
    150     -21.6343      2.00000
    151     -21.6342      2.00000
    152     -21.6342      2.00000
    153     -21.6334      2.00000
    154     -21.6334      2.00000
    155     -21.6334      2.00000
    156     -21.6329      2.00000
    157     -21.6328      2.00000
    158     -21.6328      2.00000
    159     -12.1660      2.00000
    160     -12.1637      2.00000
    161     -12.0873      2.00000
    162     -12.0873      2.00000
    163     -12.0871      2.00000
    164     -12.0871      2.00000
    165     -12.0232      2.00000
    166     -12.0232      2.00000
    167     -12.0160      2.00000
    168     -12.0138      2.00000
    169     -12.0138      2.00000
    170     -12.0133      2.00000
    171     -12.0056      2.00000
    172     -12.0056      2.00000
    173     -12.0051      2.00000
    174     -12.0051      2.00000
    175     -11.9885      2.00000
    176     -11.9885      2.00000
    177     -11.9884      2.00000
    178     -11.9884      2.00000
    179     -11.8983      2.00000
    180     -11.8983      2.00000
    181     -11.8947      2.00000
    182     -11.8938      2.00000
    183     -11.8938      2.00000
    184     -11.8938      2.00000
    185     -11.8895      2.00000
    186     -11.8895      2.00000
    187     -11.8870      2.00000
    188     -11.8870      2.00000
    189     -11.8860      2.00000
    190     -11.8815      2.00000
    191     -11.8815      2.00000
    192     -11.8783      2.00000
    193     -11.8781      2.00000
    194     -11.8781      2.00000
    195     -11.8507      2.00000
    196     -11.8490      2.00000
    197     -11.8371      2.00000
    198     -11.8371      2.00000
    199     -11.8356      2.00000
    200     -11.8337      2.00000
    201     -11.8337      2.00000
    202     -11.8312      2.00000
    203     -11.8301      2.00000
    204     -11.8282      2.00000
    205     -11.8282      2.00000
    206     -11.8251      2.00000
    207     -11.8251      2.00000
    208     -11.8248      2.00000
    209     -11.8158      2.00000
    210     -11.8158      2.00000
    211     -11.8124      2.00000
    212     -11.8124      2.00000
    213     -11.8123      2.00000
    214     -11.8107      2.00000
    215     -11.8064      2.00000
    216     -11.8039      2.00000
    217     -11.8039      2.00000
    218     -11.8002      2.00000
    219     -11.7996      2.00000
    220     -11.7996      2.00000
    221     -11.7086      2.00000
    222     -11.7086      2.00000
    223     -11.7073      2.00000
    224     -11.7046      2.00000
    225     -11.7046      2.00000
    226     -11.7034      2.00000
    227     -11.6995      2.00000
    228     -11.6960      2.00000
    229     -11.6960      2.00000
    230     -11.6940      2.00000
    231     -11.6940      2.00000
    232     -11.6930      2.00000
    233     -11.6416      2.00000
    234     -11.6416      2.00000
    235     -11.6347      2.00000
    236     -11.6289      2.00000
    237     -11.6288      2.00000
    238     -11.6288      2.00000
    239     -11.3628      2.00000
    240     -11.3480      2.00000
    241     -11.3016      2.00000
    242     -11.3016      2.00000
    243     -11.2772      2.00000
    244     -11.2772      2.00000
    245     -11.2520      2.00000
    246     -11.2324      2.00000
    247     -11.2143      2.00000
    248     -11.2135      2.00000
    249     -11.2135      2.00000
    250     -11.2106      2.00000
    251     -11.2084      2.00000
    252     -11.2084      2.00000
    253     -11.1921      2.00000
    254     -11.1921      2.00000
    255     -11.1898      2.00000
    256     -11.1898      2.00000
    257     -10.8485      2.00000
    258     -10.8485      2.00000
    259     -10.8484      2.00000
    260     -10.8475      2.00000
    261     -10.8475      2.00000
    262     -10.8471      2.00000
    263      -8.2946      2.00000
    264      -7.6463      2.00000
    265      -7.6463      2.00000
    266      -7.4812      2.00000
    267      -7.3145      2.00000
    268      -7.3145      2.00000
    269      -7.0528      2.00000
    270      -6.7833      2.00000
    271      -6.7521      2.00000
    272      -6.7521      2.00000
    273      -6.7109      2.00000
    274      -6.6466      2.00000
    275      -6.6466      2.00000
    276      -6.3309      2.00000
    277      -6.3309      2.00000
    278      -5.7572      2.00000
    279      -5.7572      2.00000
    280      -5.6396      2.00000
    281      -5.3296      2.00000
    282      -5.3023      2.00000
    283      -5.2303      2.00000
    284      -5.2303      2.00000
    285      -5.0527      2.00000
    286      -5.0527      2.00000
    287      -4.8828      2.00000
    288      -4.3539      2.00000
    289      -4.3539      2.00000
    290      -4.1829      2.00000
    291      -4.1002      2.00000
    292      -3.9487      2.00000
    293      -3.9487      2.00000
    294      -3.1421      2.00000
    295      -2.8290      2.00000
    296      -2.8290      2.00000
    297      -2.6334      2.00000
    298      -2.2631      2.00000
    299      -2.1831      2.00000
    300      -2.1831      2.00000
    301      -2.0891      2.00000
    302      -1.9534      2.00000
    303      -1.9010      2.00000
    304      -1.9010      2.00000
    305      -1.8775      2.00000
    306      -1.8089      2.00000
    307      -1.7252      2.00000
    308      -1.7252      2.00000
    309      -0.5844      2.00000
    310      -0.5844      2.00000
    311      -0.3960      2.00000
    312      -0.3343      2.00000
    313      -0.3343      2.00000
    314      -0.2673      2.00000
    315      -0.2673      2.00000
    316      -0.1858      2.00000
    317       0.0825      2.00000
    318       0.1215      2.00000
    319       0.1215      2.00000
    320       0.1656      2.00000
    321       0.1656      2.00000
    322       0.3351      2.00000
    323       0.3409      2.00000
    324       0.3409      2.00000
    325       0.4732      2.00000
    326       0.5658      2.00000
    327       0.5658      2.00000
    328       0.6380      2.00000
    329       0.6977      2.00000
    330       0.7757      2.00000
    331       0.7757      2.00000
    332       0.9487      2.00000
    333       0.9487      2.00000
    334       1.0415      2.00000
    335       1.0415      2.00000
    336       1.0437      2.00000
    337       1.1262      2.00000
    338       1.3168      2.00000
    339       1.3168      2.00000
    340       1.4930      2.00000
    341       1.4930      2.00000
    342       1.5344      2.00000
    343       1.6294      2.00000
    344       1.7257      2.00000
    345       1.7257      2.00000
    346       1.7902      2.00000
    347       1.9381      2.00000
    348       1.9381      2.00000
    349       2.1716      1.99989
    350       2.2603      1.99900
    351       2.2603      1.99900
    352       2.4203      1.99036
    353       2.4203      1.99036
    354       2.9340      0.14113
    355       2.9805     -0.05019
    356       2.9805     -0.05019
    357       3.3557      0.00309
    358       3.3557      0.00309
    359       3.3956      0.00147
    360       3.4132      0.00102
    361       3.4491      0.00045
    362       3.4491      0.00045
    363       3.6108      0.00000
    364       3.6503      0.00000
    365       3.7103      0.00000
    366       3.9291      0.00000
    367       3.9291      0.00000
    368       3.9388      0.00000
    369       4.0649      0.00000
    370       4.0649      0.00000
    371       4.2077      0.00000
    372       4.2077      0.00000
    373       4.2603      0.00000
    374       4.2603      0.00000
    375       4.2888      0.00000
    376       4.5316      0.00000
    377       4.5316      0.00000
    378       4.6200      0.00000
    379       4.6560      0.00000
    380       4.7745      0.00000
    381       4.7745      0.00000
    382       4.9266      0.00000
    383       4.9266      0.00000
    384       4.9584      0.00000
    385       5.0036      0.00000
    386       5.0036      0.00000
    387       5.1336      0.00000
    388       5.1740      0.00000
    389       5.3037      0.00000
    390       5.3037      0.00000
    391       5.4186      0.00000
    392       5.4435      0.00000
    393       5.4435      0.00000
    394       5.4866      0.00000
    395       5.5050      0.00000
    396       5.5050      0.00000
    397       5.5341      0.00000
    398       5.5341      0.00000
    399       5.5463      0.00000
    400       5.6067      0.00000
    401       5.7288      0.00000
    402       5.7288      0.00000
    403       5.7443      0.00000
    404       5.8128      0.00000
    405       5.8128      0.00000
    406       6.0006      0.00000
    407       6.0182      0.00000
    408       6.0234      0.00000
    409       6.0234      0.00000
    410       6.0983      0.00000
    411       6.1239      0.00000
    412       6.1239      0.00000
    413       6.1987      0.00000
    414       6.1987      0.00000
    415       6.3158      0.00000
    416       6.4964      0.00000
    417       6.4964      0.00000
    418       6.5802      0.00000
    419       6.6492      0.00000
    420       6.7219      0.00000
    421       6.7221      0.00000
    422       6.8666      0.00000
    423       6.8749      0.00000
    424       6.9009      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -25.9171      2.00000
      2     -25.9168      2.00000
      3     -25.9156      2.00000
      4     -25.9156      2.00000
      5     -25.9154      2.00000
      6     -25.9153      2.00000
      7     -25.4711      2.00000
      8     -25.4711      2.00000
      9     -22.0624      2.00000
     10     -22.0624      2.00000
     11     -22.0621      2.00000
     12     -22.0617      2.00000
     13     -22.0615      2.00000
     14     -22.0615      2.00000
     15     -22.0569      2.00000
     16     -22.0568      2.00000
     17     -22.0565      2.00000
     18     -22.0560      2.00000
     19     -22.0556      2.00000
     20     -22.0556      2.00000
     21     -22.0528      2.00000
     22     -22.0528      2.00000
     23     -22.0527      2.00000
     24     -22.0527      2.00000
     25     -22.0527      2.00000
     26     -22.0527      2.00000
     27     -22.0308      2.00000
     28     -22.0308      2.00000
     29     -22.0305      2.00000
     30     -22.0301      2.00000
     31     -22.0299      2.00000
     32     -22.0299      2.00000
     33     -22.0278      2.00000
     34     -22.0278      2.00000
     35     -22.0276      2.00000
     36     -22.0274      2.00000
     37     -22.0272      2.00000
     38     -22.0272      2.00000
     39     -21.7793      2.00000
     40     -21.7792      2.00000
     41     -21.7791      2.00000
     42     -21.7791      2.00000
     43     -21.7791      2.00000
     44     -21.7791      2.00000
     45     -21.7790      2.00000
     46     -21.7789      2.00000
     47     -21.7779      2.00000
     48     -21.7765      2.00000
     49     -21.7756      2.00000
     50     -21.7755      2.00000
     51     -21.7397      2.00000
     52     -21.7396      2.00000
     53     -21.7356      2.00000
     54     -21.7288      2.00000
     55     -21.7273      2.00000
     56     -21.7271      2.00000
     57     -21.7262      2.00000
     58     -21.7249      2.00000
     59     -21.7240      2.00000
     60     -21.7239      2.00000
     61     -21.7223      2.00000
     62     -21.7221      2.00000
     63     -21.7061      2.00000
     64     -21.7061      2.00000
     65     -21.7053      2.00000
     66     -21.7046      2.00000
     67     -21.7039      2.00000
     68     -21.7039      2.00000
     69     -21.7036      2.00000
     70     -21.7036      2.00000
     71     -21.7035      2.00000
     72     -21.7034      2.00000
     73     -21.7033      2.00000
     74     -21.7033      2.00000
     75     -21.6918      2.00000
     76     -21.6917      2.00000
     77     -21.6866      2.00000
     78     -21.6837      2.00000
     79     -21.6831      2.00000
     80     -21.6830      2.00000
     81     -21.6828      2.00000
     82     -21.6826      2.00000
     83     -21.6823      2.00000
     84     -21.6818      2.00000
     85     -21.6817      2.00000
     86     -21.6815      2.00000
     87     -21.6813      2.00000
     88     -21.6812      2.00000
     89     -21.6812      2.00000
     90     -21.6793      2.00000
     91     -21.6790      2.00000
     92     -21.6789      2.00000
     93     -21.6763      2.00000
     94     -21.6756      2.00000
     95     -21.6755      2.00000
     96     -21.6745      2.00000
     97     -21.6740      2.00000
     98     -21.6738      2.00000
     99     -21.6697      2.00000
    100     -21.6695      2.00000
    101     -21.6690      2.00000
    102     -21.6689      2.00000
    103     -21.6686      2.00000
    104     -21.6681      2.00000
    105     -21.6681      2.00000
    106     -21.6677      2.00000
    107     -21.6676      2.00000
    108     -21.6676      2.00000
    109     -21.6674      2.00000
    110     -21.6673      2.00000
    111     -21.6670      2.00000
    112     -21.6667      2.00000
    113     -21.6665      2.00000
    114     -21.6664      2.00000
    115     -21.6661      2.00000
    116     -21.6658      2.00000
    117     -21.6656      2.00000
    118     -21.6655      2.00000
    119     -21.6651      2.00000
    120     -21.6648      2.00000
    121     -21.6646      2.00000
    122     -21.6644      2.00000
    123     -21.6620      2.00000
    124     -21.6619      2.00000
    125     -21.6617      2.00000
    126     -21.6613      2.00000
    127     -21.6610      2.00000
    128     -21.6609      2.00000
    129     -21.6603      2.00000
    130     -21.6602      2.00000
    131     -21.6598      2.00000
    132     -21.6597      2.00000
    133     -21.6594      2.00000
    134     -21.6593      2.00000
    135     -21.6536      2.00000
    136     -21.6536      2.00000
    137     -21.6530      2.00000
    138     -21.6522      2.00000
    139     -21.6521      2.00000
    140     -21.6521      2.00000
    141     -21.6520      2.00000
    142     -21.6520      2.00000
    143     -21.6520      2.00000
    144     -21.6519      2.00000
    145     -21.6515      2.00000
    146     -21.6514      2.00000
    147     -21.6345      2.00000
    148     -21.6344      2.00000
    149     -21.6343      2.00000
    150     -21.6343      2.00000
    151     -21.6342      2.00000
    152     -21.6342      2.00000
    153     -21.6334      2.00000
    154     -21.6334      2.00000
    155     -21.6332      2.00000
    156     -21.6330      2.00000
    157     -21.6329      2.00000
    158     -21.6328      2.00000
    159     -12.1659      2.00000
    160     -12.1638      2.00000
    161     -12.0875      2.00000
    162     -12.0874      2.00000
    163     -12.0871      2.00000
    164     -12.0870      2.00000
    165     -12.0227      2.00000
    166     -12.0205      2.00000
    167     -12.0169      2.00000
    168     -12.0165      2.00000
    169     -12.0137      2.00000
    170     -12.0134      2.00000
    171     -12.0056      2.00000
    172     -12.0056      2.00000
    173     -12.0051      2.00000
    174     -12.0050      2.00000
    175     -11.9886      2.00000
    176     -11.9886      2.00000
    177     -11.9884      2.00000
    178     -11.9883      2.00000
    179     -11.8980      2.00000
    180     -11.8978      2.00000
    181     -11.8956      2.00000
    182     -11.8948      2.00000
    183     -11.8925      2.00000
    184     -11.8922      2.00000
    185     -11.8902      2.00000
    186     -11.8899      2.00000
    187     -11.8874      2.00000
    188     -11.8863      2.00000
    189     -11.8849      2.00000
    190     -11.8825      2.00000
    191     -11.8811      2.00000
    192     -11.8797      2.00000
    193     -11.8784      2.00000
    194     -11.8782      2.00000
    195     -11.8508      2.00000
    196     -11.8488      2.00000
    197     -11.8365      2.00000
    198     -11.8359      2.00000
    199     -11.8353      2.00000
    200     -11.8336      2.00000
    201     -11.8324      2.00000
    202     -11.8313      2.00000
    203     -11.8304      2.00000
    204     -11.8297      2.00000
    205     -11.8279      2.00000
    206     -11.8273      2.00000
    207     -11.8254      2.00000
    208     -11.8251      2.00000
    209     -11.8153      2.00000
    210     -11.8149      2.00000
    211     -11.8133      2.00000
    212     -11.8117      2.00000
    213     -11.8106      2.00000
    214     -11.8104      2.00000
    215     -11.8054      2.00000
    216     -11.8052      2.00000
    217     -11.8035      2.00000
    218     -11.8010      2.00000
    219     -11.7999      2.00000
    220     -11.7998      2.00000
    221     -11.7080      2.00000
    222     -11.7070      2.00000
    223     -11.7067      2.00000
    224     -11.7053      2.00000
    225     -11.7021      2.00000
    226     -11.7021      2.00000
    227     -11.6998      2.00000
    228     -11.6977      2.00000
    229     -11.6965      2.00000
    230     -11.6957      2.00000
    231     -11.6945      2.00000
    232     -11.6937      2.00000
    233     -11.6413      2.00000
    234     -11.6378      2.00000
    235     -11.6350      2.00000
    236     -11.6324      2.00000
    237     -11.6293      2.00000
    238     -11.6285      2.00000
    239     -11.3582      2.00000
    240     -11.3524      2.00000
    241     -11.3024      2.00000
    242     -11.2971      2.00000
    243     -11.2803      2.00000
    244     -11.2787      2.00000
    245     -11.2465      2.00000
    246     -11.2291      2.00000
    247     -11.2192      2.00000
    248     -11.2176      2.00000
    249     -11.2151      2.00000
    250     -11.2143      2.00000
    251     -11.2057      2.00000
    252     -11.2057      2.00000
    253     -11.1926      2.00000
    254     -11.1926      2.00000
    255     -11.1896      2.00000
    256     -11.1887      2.00000
    257     -10.8503      2.00000
    258     -10.8500      2.00000
    259     -10.8487      2.00000
    260     -10.8471      2.00000
    261     -10.8466      2.00000
    262     -10.8461      2.00000
    263      -8.1551      2.00000
    264      -7.9004      2.00000
    265      -7.5626      2.00000
    266      -7.4762      2.00000
    267      -7.3734      2.00000
    268      -7.3205      2.00000
    269      -7.0013      2.00000
    270      -6.9502      2.00000
    271      -6.7716      2.00000
    272      -6.7257      2.00000
    273      -6.7025      2.00000
    274      -6.6747      2.00000
    275      -6.5223      2.00000
    276      -6.3588      2.00000
    277      -6.0545      2.00000
    278      -5.7260      2.00000
    279      -5.6230      2.00000
    280      -5.6162      2.00000
    281      -5.5021      2.00000
    282      -5.4471      2.00000
    283      -5.1972      2.00000
    284      -5.1810      2.00000
    285      -5.0829      2.00000
    286      -5.0309      2.00000
    287      -4.9387      2.00000
    288      -4.6525      2.00000
    289      -4.3941      2.00000
    290      -4.3282      2.00000
    291      -3.8232      2.00000
    292      -3.8051      2.00000
    293      -3.7826      2.00000
    294      -3.4273      2.00000
    295      -2.7990      2.00000
    296      -2.7645      2.00000
    297      -2.5294      2.00000
    298      -2.3634      2.00000
    299      -2.1239      2.00000
    300      -2.0616      2.00000
    301      -2.0578      2.00000
    302      -2.0132      2.00000
    303      -1.9611      2.00000
    304      -1.9124      2.00000
    305      -1.8570      2.00000
    306      -1.8187      2.00000
    307      -1.7314      2.00000
    308      -1.7135      2.00000
    309      -0.6622      2.00000
    310      -0.6130      2.00000
    311      -0.4897      2.00000
    312      -0.4832      2.00000
    313      -0.3786      2.00000
    314      -0.3764      2.00000
    315      -0.1627      2.00000
    316      -0.0994      2.00000
    317       0.0381      2.00000
    318       0.1560      2.00000
    319       0.1911      2.00000
    320       0.2106      2.00000
    321       0.2892      2.00000
    322       0.3166      2.00000
    323       0.3874      2.00000
    324       0.4704      2.00000
    325       0.5044      2.00000
    326       0.5674      2.00000
    327       0.6067      2.00000
    328       0.6590      2.00000
    329       0.7185      2.00000
    330       0.8716      2.00000
    331       0.9168      2.00000
    332       0.9407      2.00000
    333       0.9710      2.00000
    334       1.0609      2.00000
    335       1.1293      2.00000
    336       1.1875      2.00000
    337       1.2056      2.00000
    338       1.3015      2.00000
    339       1.3850      2.00000
    340       1.4401      2.00000
    341       1.4526      2.00000
    342       1.5097      2.00000
    343       1.5235      2.00000
    344       1.6551      2.00000
    345       1.6769      2.00000
    346       1.7292      2.00000
    347       1.8392      2.00000
    348       1.8691      2.00000
    349       2.0735      1.99999
    350       2.0925      1.99999
    351       2.2087      1.99970
    352       2.2624      1.99895
    353       2.5051      2.00317
    354       2.6605      2.09908
    355       2.8407      0.96371
    356       3.0775     -0.07531
    357       3.1404     -0.01967
    358       3.3485      0.00348
    359       3.3637      0.00269
    360       3.3862      0.00177
    361       3.4502      0.00044
    362       3.4850      0.00018
    363       3.4851      0.00018
    364       3.6344      0.00000
    365       3.7365      0.00000
    366       3.7476      0.00000
    367       3.9778      0.00000
    368       3.9936      0.00000
    369       3.9962      0.00000
    370       4.0846      0.00000
    371       4.1460      0.00000
    372       4.1951      0.00000
    373       4.2447      0.00000
    374       4.2820      0.00000
    375       4.4562      0.00000
    376       4.5704      0.00000
    377       4.5829      0.00000
    378       4.6553      0.00000
    379       4.7653      0.00000
    380       4.7718      0.00000
    381       4.8677      0.00000
    382       4.9082      0.00000
    383       4.9290      0.00000
    384       4.9737      0.00000
    385       5.0474      0.00000
    386       5.0682      0.00000
    387       5.1032      0.00000
    388       5.1513      0.00000
    389       5.2192      0.00000
    390       5.2207      0.00000
    391       5.3698      0.00000
    392       5.3754      0.00000
    393       5.3882      0.00000
    394       5.4482      0.00000
    395       5.4528      0.00000
    396       5.5787      0.00000
    397       5.5891      0.00000
    398       5.6257      0.00000
    399       5.7194      0.00000
    400       5.7208      0.00000
    401       5.7841      0.00000
    402       5.8013      0.00000
    403       5.8662      0.00000
    404       5.9468      0.00000
    405       5.9620      0.00000
    406       6.0334      0.00000
    407       6.0402      0.00000
    408       6.0691      0.00000
    409       6.1188      0.00000
    410       6.1865      0.00000
    411       6.2620      0.00000
    412       6.2872      0.00000
    413       6.3729      0.00000
    414       6.3963      0.00000
    415       6.4360      0.00000
    416       6.4671      0.00000
    417       6.5153      0.00000
    418       6.5730      0.00000
    419       6.6699      0.00000
    420       6.7034      0.00000
    421       6.7241      0.00000
    422       6.7823      0.00000
    423       6.8030      0.00000
    424       6.9351      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -25.9170      2.00000
      2     -25.9169      2.00000
      3     -25.9156      2.00000
      4     -25.9155      2.00000
      5     -25.9154      2.00000
      6     -25.9154      2.00000
      7     -25.4711      2.00000
      8     -25.4711      2.00000
      9     -22.0624      2.00000
     10     -22.0624      2.00000
     11     -22.0621      2.00000
     12     -22.0617      2.00000
     13     -22.0615      2.00000
     14     -22.0615      2.00000
     15     -22.0569      2.00000
     16     -22.0569      2.00000
     17     -22.0565      2.00000
     18     -22.0560      2.00000
     19     -22.0556      2.00000
     20     -22.0556      2.00000
     21     -22.0528      2.00000
     22     -22.0528      2.00000
     23     -22.0527      2.00000
     24     -22.0527      2.00000
     25     -22.0527      2.00000
     26     -22.0526      2.00000
     27     -22.0308      2.00000
     28     -22.0308      2.00000
     29     -22.0305      2.00000
     30     -22.0301      2.00000
     31     -22.0299      2.00000
     32     -22.0299      2.00000
     33     -22.0278      2.00000
     34     -22.0278      2.00000
     35     -22.0276      2.00000
     36     -22.0274      2.00000
     37     -22.0272      2.00000
     38     -22.0272      2.00000
     39     -21.7793      2.00000
     40     -21.7792      2.00000
     41     -21.7792      2.00000
     42     -21.7791      2.00000
     43     -21.7791      2.00000
     44     -21.7791      2.00000
     45     -21.7790      2.00000
     46     -21.7789      2.00000
     47     -21.7779      2.00000
     48     -21.7765      2.00000
     49     -21.7755      2.00000
     50     -21.7755      2.00000
     51     -21.7397      2.00000
     52     -21.7396      2.00000
     53     -21.7356      2.00000
     54     -21.7288      2.00000
     55     -21.7273      2.00000
     56     -21.7272      2.00000
     57     -21.7263      2.00000
     58     -21.7249      2.00000
     59     -21.7241      2.00000
     60     -21.7238      2.00000
     61     -21.7222      2.00000
     62     -21.7221      2.00000
     63     -21.7062      2.00000
     64     -21.7060      2.00000
     65     -21.7053      2.00000
     66     -21.7046      2.00000
     67     -21.7039      2.00000
     68     -21.7039      2.00000
     69     -21.7036      2.00000
     70     -21.7035      2.00000
     71     -21.7035      2.00000
     72     -21.7034      2.00000
     73     -21.7033      2.00000
     74     -21.7033      2.00000
     75     -21.6919      2.00000
     76     -21.6916      2.00000
     77     -21.6866      2.00000
     78     -21.6840      2.00000
     79     -21.6831      2.00000
     80     -21.6829      2.00000
     81     -21.6826      2.00000
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    414       6.3612      0.00000
    415       6.3838      0.00000
    416       6.4893      0.00000
    417       6.6617      0.00000
    418       6.6657      0.00000
    419       6.6792      0.00000
    420       6.7186      0.00000
    421       6.7836      0.00000
    422       6.8802      0.00000
    423       6.8821      0.00000
    424       6.9438      0.00000

 k-point     6 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
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      2     -25.9169      2.00000
      3     -25.9156      2.00000
      4     -25.9155      2.00000
      5     -25.9154      2.00000
      6     -25.9154      2.00000
      7     -25.4711      2.00000
      8     -25.4711      2.00000
      9     -22.0624      2.00000
     10     -22.0621      2.00000
     11     -22.0621      2.00000
     12     -22.0617      2.00000
     13     -22.0617      2.00000
     14     -22.0615      2.00000
     15     -22.0568      2.00000
     16     -22.0565      2.00000
     17     -22.0565      2.00000
     18     -22.0560      2.00000
     19     -22.0559      2.00000
     20     -22.0556      2.00000
     21     -22.0528      2.00000
     22     -22.0528      2.00000
     23     -22.0527      2.00000
     24     -22.0527      2.00000
     25     -22.0527      2.00000
     26     -22.0527      2.00000
     27     -22.0308      2.00000
     28     -22.0305      2.00000
     29     -22.0305      2.00000
     30     -22.0301      2.00000
     31     -22.0301      2.00000
     32     -22.0299      2.00000
     33     -22.0278      2.00000
     34     -22.0276      2.00000
     35     -22.0276      2.00000
     36     -22.0274      2.00000
     37     -22.0274      2.00000
     38     -22.0272      2.00000
     39     -21.7793      2.00000
     40     -21.7793      2.00000
     41     -21.7791      2.00000
     42     -21.7791      2.00000
     43     -21.7791      2.00000
     44     -21.7790      2.00000
     45     -21.7790      2.00000
     46     -21.7780      2.00000
     47     -21.7779      2.00000
     48     -21.7766      2.00000
     49     -21.7765      2.00000
     50     -21.7755      2.00000
     51     -21.7397      2.00000
     52     -21.7357      2.00000
     53     -21.7356      2.00000
     54     -21.7289      2.00000
     55     -21.7287      2.00000
     56     -21.7272      2.00000
     57     -21.7263      2.00000
     58     -21.7262      2.00000
     59     -21.7249      2.00000
     60     -21.7248      2.00000
     61     -21.7238      2.00000
     62     -21.7222      2.00000
     63     -21.7061      2.00000
     64     -21.7053      2.00000
     65     -21.7053      2.00000
     66     -21.7046      2.00000
     67     -21.7045      2.00000
     68     -21.7039      2.00000
     69     -21.7035      2.00000
     70     -21.7035      2.00000
     71     -21.7034      2.00000
     72     -21.7034      2.00000
     73     -21.7033      2.00000
     74     -21.7033      2.00000
     75     -21.6917      2.00000
     76     -21.6868      2.00000
     77     -21.6865      2.00000
     78     -21.6841      2.00000
     79     -21.6834      2.00000
     80     -21.6830      2.00000
     81     -21.6826      2.00000
     82     -21.6824      2.00000
     83     -21.6823      2.00000
     84     -21.6821      2.00000
     85     -21.6818      2.00000
     86     -21.6816      2.00000
     87     -21.6815      2.00000
     88     -21.6813      2.00000
     89     -21.6812      2.00000
     90     -21.6794      2.00000
     91     -21.6793      2.00000
     92     -21.6790      2.00000
     93     -21.6764      2.00000
     94     -21.6763      2.00000
     95     -21.6755      2.00000
     96     -21.6746      2.00000
     97     -21.6744      2.00000
     98     -21.6739      2.00000
     99     -21.6696      2.00000
    100     -21.6693      2.00000
    101     -21.6691      2.00000
    102     -21.6689      2.00000
    103     -21.6686      2.00000
    104     -21.6684      2.00000
    105     -21.6679      2.00000
    106     -21.6678      2.00000
    107     -21.6677      2.00000
    108     -21.6676      2.00000
    109     -21.6675      2.00000
    110     -21.6674      2.00000
    111     -21.6670      2.00000
    112     -21.6668      2.00000
    113     -21.6665      2.00000
    114     -21.6664      2.00000
    115     -21.6660      2.00000
    116     -21.6659      2.00000
    117     -21.6655      2.00000
    118     -21.6653      2.00000
    119     -21.6650      2.00000
    120     -21.6649      2.00000
    121     -21.6645      2.00000
    122     -21.6643      2.00000
    123     -21.6620      2.00000
    124     -21.6618      2.00000
    125     -21.6617      2.00000
    126     -21.6613      2.00000
    127     -21.6613      2.00000
    128     -21.6610      2.00000
    129     -21.6602      2.00000
    130     -21.6601      2.00000
    131     -21.6599      2.00000
    132     -21.6597      2.00000
    133     -21.6596      2.00000
    134     -21.6593      2.00000
    135     -21.6536      2.00000
    136     -21.6530      2.00000
    137     -21.6530      2.00000
    138     -21.6522      2.00000
    139     -21.6522      2.00000
    140     -21.6521      2.00000
    141     -21.6520      2.00000
    142     -21.6520      2.00000
    143     -21.6519      2.00000
    144     -21.6519      2.00000
    145     -21.6519      2.00000
    146     -21.6514      2.00000
    147     -21.6344      2.00000
    148     -21.6344      2.00000
    149     -21.6344      2.00000
    150     -21.6343      2.00000
    151     -21.6343      2.00000
    152     -21.6342      2.00000
    153     -21.6334      2.00000
    154     -21.6332      2.00000
    155     -21.6332      2.00000
    156     -21.6330      2.00000
    157     -21.6330      2.00000
    158     -21.6329      2.00000
    159     -12.1674      2.00000
    160     -12.1622      2.00000
    161     -12.0877      2.00000
    162     -12.0873      2.00000
    163     -12.0871      2.00000
    164     -12.0869      2.00000
    165     -12.0224      2.00000
    166     -12.0205      2.00000
    167     -12.0168      2.00000
    168     -12.0166      2.00000
    169     -12.0145      2.00000
    170     -12.0135      2.00000
    171     -12.0055      2.00000
    172     -12.0053      2.00000
    173     -12.0053      2.00000
    174     -12.0050      2.00000
    175     -11.9887      2.00000
    176     -11.9885      2.00000
    177     -11.9885      2.00000
    178     -11.9883      2.00000
    179     -11.8970      2.00000
    180     -11.8970      2.00000
    181     -11.8960      2.00000
    182     -11.8956      2.00000
    183     -11.8931      2.00000
    184     -11.8927      2.00000
    185     -11.8901      2.00000
    186     -11.8884      2.00000
    187     -11.8879      2.00000
    188     -11.8853      2.00000
    189     -11.8838      2.00000
    190     -11.8826      2.00000
    191     -11.8813      2.00000
    192     -11.8809      2.00000
    193     -11.8797      2.00000
    194     -11.8785      2.00000
    195     -11.8521      2.00000
    196     -11.8476      2.00000
    197     -11.8353      2.00000
    198     -11.8350      2.00000
    199     -11.8338      2.00000
    200     -11.8336      2.00000
    201     -11.8323      2.00000
    202     -11.8315      2.00000
    203     -11.8310      2.00000
    204     -11.8302      2.00000
    205     -11.8295      2.00000
    206     -11.8278      2.00000
    207     -11.8265      2.00000
    208     -11.8257      2.00000
    209     -11.8149      2.00000
    210     -11.8139      2.00000
    211     -11.8130      2.00000
    212     -11.8119      2.00000
    213     -11.8096      2.00000
    214     -11.8087      2.00000
    215     -11.8073      2.00000
    216     -11.8033      2.00000
    217     -11.8032      2.00000
    218     -11.8025      2.00000
    219     -11.8006      2.00000
    220     -11.8002      2.00000
    221     -11.7068      2.00000
    222     -11.7066      2.00000
    223     -11.7056      2.00000
    224     -11.7032      2.00000
    225     -11.7019      2.00000
    226     -11.7007      2.00000
    227     -11.6995      2.00000
    228     -11.6991      2.00000
    229     -11.6973      2.00000
    230     -11.6972      2.00000
    231     -11.6964      2.00000
    232     -11.6944      2.00000
    233     -11.6410      2.00000
    234     -11.6381      2.00000
    235     -11.6336      2.00000
    236     -11.6324      2.00000
    237     -11.6305      2.00000
    238     -11.6289      2.00000
    239     -11.3563      2.00000
    240     -11.3533      2.00000
    241     -11.3012      2.00000
    242     -11.2944      2.00000
    243     -11.2831      2.00000
    244     -11.2787      2.00000
    245     -11.2442      2.00000
    246     -11.2320      2.00000
    247     -11.2205      2.00000
    248     -11.2199      2.00000
    249     -11.2141      2.00000
    250     -11.2114      2.00000
    251     -11.2080      2.00000
    252     -11.2050      2.00000
    253     -11.1933      2.00000
    254     -11.1917      2.00000
    255     -11.1902      2.00000
    256     -11.1892      2.00000
    257     -10.8523      2.00000
    258     -10.8512      2.00000
    259     -10.8484      2.00000
    260     -10.8474      2.00000
    261     -10.8459      2.00000
    262     -10.8445      2.00000
    263      -8.0206      2.00000
    264      -7.8168      2.00000
    265      -7.7556      2.00000
    266      -7.5795      2.00000
    267      -7.4383      2.00000
    268      -7.3144      2.00000
    269      -7.0917      2.00000
    270      -7.0464      2.00000
    271      -6.7336      2.00000
    272      -6.7045      2.00000
    273      -6.6138      2.00000
    274      -6.4526      2.00000
    275      -6.4426      2.00000
    276      -6.2767      2.00000
    277      -6.0251      2.00000
    278      -5.7648      2.00000
    279      -5.7177      2.00000
    280      -5.6792      2.00000
    281      -5.5825      2.00000
    282      -5.3706      2.00000
    283      -5.2930      2.00000
    284      -5.1745      2.00000
    285      -5.0772      2.00000
    286      -5.0301      2.00000
    287      -4.7938      2.00000
    288      -4.6451      2.00000
    289      -4.5761      2.00000
    290      -4.2912      2.00000
    291      -4.1306      2.00000
    292      -3.7115      2.00000
    293      -3.5070      2.00000
    294      -3.4399      2.00000
    295      -2.7980      2.00000
    296      -2.7100      2.00000
    297      -2.4731      2.00000
    298      -2.3337      2.00000
    299      -2.2387      2.00000
    300      -2.1757      2.00000
    301      -2.0481      2.00000
    302      -1.9875      2.00000
    303      -1.9643      2.00000
    304      -1.9181      2.00000
    305      -1.8502      2.00000
    306      -1.7985      2.00000
    307      -1.7567      2.00000
    308      -1.7393      2.00000
    309      -0.6986      2.00000
    310      -0.6899      2.00000
    311      -0.5339      2.00000
    312      -0.5001      2.00000
    313      -0.4145      2.00000
    314      -0.3822      2.00000
    315      -0.0240      2.00000
    316      -0.0195      2.00000
    317       0.0773      2.00000
    318       0.1148      2.00000
    319       0.2783      2.00000
    320       0.3648      2.00000
    321       0.3977      2.00000
    322       0.4258      2.00000
    323       0.4441      2.00000
    324       0.4870      2.00000
    325       0.5550      2.00000
    326       0.6658      2.00000
    327       0.7082      2.00000
    328       0.7388      2.00000
    329       0.7902      2.00000
    330       0.8274      2.00000
    331       0.8809      2.00000
    332       0.9064      2.00000
    333       0.9812      2.00000
    334       1.0324      2.00000
    335       1.0739      2.00000
    336       1.1744      2.00000
    337       1.2010      2.00000
    338       1.2470      2.00000
    339       1.3129      2.00000
    340       1.4097      2.00000
    341       1.4736      2.00000
    342       1.4924      2.00000
    343       1.5051      2.00000
    344       1.5984      2.00000
    345       1.6906      2.00000
    346       1.7147      2.00000
    347       1.8088      2.00000
    348       1.8945      2.00000
    349       1.9341      2.00000
    350       1.9849      2.00000
    351       2.0810      1.99999
    352       2.2018      1.99975
    353       2.2846      1.99835
    354       2.4106      1.99077
    355       2.9393      0.11137
    356       3.0386     -0.10178
    357       3.1201     -0.03553
    358       3.2234      0.00931
    359       3.3173      0.00551
    360       3.3515      0.00332
    361       3.4251      0.00079
    362       3.4741      0.00024
    363       3.4989      0.00013
    364       3.6046      0.00000
    365       3.6718      0.00000
    366       3.7431      0.00000
    367       3.8078      0.00000
    368       3.9605      0.00000
    369       4.0005      0.00000
    370       4.0658      0.00000
    371       4.1606      0.00000
    372       4.2926      0.00000
    373       4.3569      0.00000
    374       4.4184      0.00000
    375       4.4868      0.00000
    376       4.5592      0.00000
    377       4.5857      0.00000
    378       4.6826      0.00000
    379       4.7205      0.00000
    380       4.7782      0.00000
    381       4.8245      0.00000
    382       4.8813      0.00000
    383       4.9590      0.00000
    384       4.9981      0.00000
    385       5.0310      0.00000
    386       5.1316      0.00000
    387       5.1405      0.00000
    388       5.1946      0.00000
    389       5.2311      0.00000
    390       5.2940      0.00000
    391       5.3122      0.00000
    392       5.3479      0.00000
    393       5.4205      0.00000
    394       5.5046      0.00000
    395       5.5288      0.00000
    396       5.5512      0.00000
    397       5.6563      0.00000
    398       5.6876      0.00000
    399       5.7080      0.00000
    400       5.7775      0.00000
    401       5.8372      0.00000
    402       5.9272      0.00000
    403       5.9361      0.00000
    404       5.9680      0.00000
    405       6.0433      0.00000
    406       6.0906      0.00000
    407       6.1254      0.00000
    408       6.1666      0.00000
    409       6.2182      0.00000
    410       6.2472      0.00000
    411       6.2956      0.00000
    412       6.3543      0.00000
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    414       6.4169      0.00000
    415       6.4892      0.00000
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    417       6.5696      0.00000
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    421       6.7938      0.00000
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    423       6.8218      0.00000
    424       6.8832      0.00000

 k-point     7 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -25.9170      2.00000
      2     -25.9169      2.00000
      3     -25.9156      2.00000
      4     -25.9155      2.00000
      5     -25.9154      2.00000
      6     -25.9153      2.00000
      7     -25.4711      2.00000
      8     -25.4711      2.00000
      9     -22.0624      2.00000
     10     -22.0624      2.00000
     11     -22.0621      2.00000
     12     -22.0617      2.00000
     13     -22.0615      2.00000
     14     -22.0615      2.00000
     15     -22.0569      2.00000
     16     -22.0568      2.00000
     17     -22.0565      2.00000
     18     -22.0560      2.00000
     19     -22.0556      2.00000
     20     -22.0556      2.00000
     21     -22.0528      2.00000
     22     -22.0528      2.00000
     23     -22.0527      2.00000
     24     -22.0527      2.00000
     25     -22.0527      2.00000
     26     -22.0526      2.00000
     27     -22.0308      2.00000
     28     -22.0308      2.00000
     29     -22.0305      2.00000
     30     -22.0301      2.00000
     31     -22.0299      2.00000
     32     -22.0299      2.00000
     33     -22.0278      2.00000
     34     -22.0278      2.00000
     35     -22.0276      2.00000
     36     -22.0274      2.00000
     37     -22.0272      2.00000
     38     -22.0272      2.00000
     39     -21.7793      2.00000
     40     -21.7792      2.00000
     41     -21.7791      2.00000
     42     -21.7791      2.00000
     43     -21.7791      2.00000
     44     -21.7791      2.00000
     45     -21.7790      2.00000
     46     -21.7789      2.00000
     47     -21.7779      2.00000
     48     -21.7765      2.00000
     49     -21.7755      2.00000
     50     -21.7755      2.00000
     51     -21.7397      2.00000
     52     -21.7396      2.00000
     53     -21.7356      2.00000
     54     -21.7288      2.00000
     55     -21.7273      2.00000
     56     -21.7272      2.00000
     57     -21.7263      2.00000
     58     -21.7249      2.00000
     59     -21.7240      2.00000
     60     -21.7239      2.00000
     61     -21.7223      2.00000
     62     -21.7221      2.00000
     63     -21.7061      2.00000
     64     -21.7061      2.00000
     65     -21.7053      2.00000
     66     -21.7046      2.00000
     67     -21.7040      2.00000
     68     -21.7039      2.00000
     69     -21.7036      2.00000
     70     -21.7035      2.00000
     71     -21.7035      2.00000
     72     -21.7034      2.00000
     73     -21.7033      2.00000
     74     -21.7033      2.00000
     75     -21.6917      2.00000
     76     -21.6917      2.00000
     77     -21.6866      2.00000
     78     -21.6839      2.00000
     79     -21.6833      2.00000
     80     -21.6830      2.00000
     81     -21.6826      2.00000
     82     -21.6824      2.00000
     83     -21.6822      2.00000
     84     -21.6818      2.00000
     85     -21.6817      2.00000
     86     -21.6816      2.00000
     87     -21.6815      2.00000
     88     -21.6812      2.00000
     89     -21.6811      2.00000
     90     -21.6793      2.00000
     91     -21.6790      2.00000
     92     -21.6789      2.00000
     93     -21.6764      2.00000
     94     -21.6755      2.00000
     95     -21.6755      2.00000
     96     -21.6745      2.00000
     97     -21.6740      2.00000
     98     -21.6738      2.00000
     99     -21.6696      2.00000
    100     -21.6695      2.00000
    101     -21.6691      2.00000
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    103     -21.6686      2.00000
    104     -21.6682      2.00000
    105     -21.6679      2.00000
    106     -21.6677      2.00000
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    108     -21.6675      2.00000
    109     -21.6673      2.00000
    110     -21.6673      2.00000
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    113     -21.6665      2.00000
    114     -21.6664      2.00000
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    120     -21.6648      2.00000
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    122     -21.6644      2.00000
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    125     -21.6617      2.00000
    126     -21.6613      2.00000
    127     -21.6610      2.00000
    128     -21.6609      2.00000
    129     -21.6602      2.00000
    130     -21.6602      2.00000
    131     -21.6599      2.00000
    132     -21.6597      2.00000
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    140     -21.6521      2.00000
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    144     -21.6519      2.00000
    145     -21.6514      2.00000
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    147     -21.6344      2.00000
    148     -21.6344      2.00000
    149     -21.6343      2.00000
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    315      -0.0468      2.00000
    316      -0.0279      2.00000
    317       0.0825      2.00000
    318       0.1767      2.00000
    319       0.2552      2.00000
    320       0.3449      2.00000
    321       0.3585      2.00000
    322       0.4558      2.00000
    323       0.4719      2.00000
    324       0.4733      2.00000
    325       0.6343      2.00000
    326       0.6614      2.00000
    327       0.7303      2.00000
    328       0.7516      2.00000
    329       0.7738      2.00000
    330       0.8225      2.00000
    331       0.8454      2.00000
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    333       0.9675      2.00000
    334       1.0077      2.00000
    335       1.0666      2.00000
    336       1.1394      2.00000
    337       1.2628      2.00000
    338       1.2912      2.00000
    339       1.3289      2.00000
    340       1.3828      2.00000
    341       1.4194      2.00000
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    344       1.6073      2.00000
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    346       1.7337      2.00000
    347       1.7573      2.00000
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    349       1.9754      2.00000
    350       1.9914      2.00000
    351       2.0890      1.99999
    352       2.2113      1.99968
    353       2.2933      1.99805
    354       2.4172      1.99047
    355       2.9028      0.36189
    356       2.9707     -0.02304
    357       3.1623     -0.00655
    358       3.2023      0.00674
    359       3.2475      0.00982
    360       3.3561      0.00307
    361       3.4223      0.00084
    362       3.5527      0.00003
    363       3.5616      0.00002
    364       3.6093      0.00000
    365       3.6741      0.00000
    366       3.8066      0.00000
    367       3.8196      0.00000
    368       3.9327      0.00000
    369       4.0441      0.00000
    370       4.1305      0.00000
    371       4.2225      0.00000
    372       4.2553      0.00000
    373       4.3540      0.00000
    374       4.3722      0.00000
    375       4.5009      0.00000
    376       4.6294      0.00000
    377       4.6367      0.00000
    378       4.6716      0.00000
    379       4.6927      0.00000
    380       4.7575      0.00000
    381       4.8007      0.00000
    382       4.8525      0.00000
    383       4.9210      0.00000
    384       4.9555      0.00000
    385       5.0240      0.00000
    386       5.0473      0.00000
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    393       5.4004      0.00000
    394       5.5023      0.00000
    395       5.5269      0.00000
    396       5.5534      0.00000
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    398       5.6302      0.00000
    399       5.7041      0.00000
    400       5.7132      0.00000
    401       5.7923      0.00000
    402       5.9347      0.00000
    403       5.9747      0.00000
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    405       6.0411      0.00000
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    411       6.2699      0.00000
    412       6.3545      0.00000
    413       6.3635      0.00000
    414       6.4125      0.00000
    415       6.4222      0.00000
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    418       6.6234      0.00000
    419       6.6596      0.00000
    420       6.7378      0.00000
    421       6.7980      0.00000
    422       6.8317      0.00000
    423       6.9150      0.00000
    424       6.9232      0.00000

 k-point     9 :       0.3750    0.3750    0.3750
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      2     -25.9169      2.00000
      3     -25.9155      2.00000
      4     -25.9155      2.00000
      5     -25.9154      2.00000
      6     -25.9154      2.00000
      7     -25.4711      2.00000
      8     -25.4711      2.00000
      9     -22.0621      2.00000
     10     -22.0621      2.00000
     11     -22.0621      2.00000
     12     -22.0617      2.00000
     13     -22.0617      2.00000
     14     -22.0617      2.00000
     15     -22.0565      2.00000
     16     -22.0565      2.00000
     17     -22.0565      2.00000
     18     -22.0560      2.00000
     19     -22.0560      2.00000
     20     -22.0559      2.00000
     21     -22.0528      2.00000
     22     -22.0528      2.00000
     23     -22.0527      2.00000
     24     -22.0527      2.00000
     25     -22.0527      2.00000
     26     -22.0527      2.00000
     27     -22.0305      2.00000
     28     -22.0305      2.00000
     29     -22.0305      2.00000
     30     -22.0301      2.00000
     31     -22.0301      2.00000
     32     -22.0301      2.00000
     33     -22.0276      2.00000
     34     -22.0276      2.00000
     35     -22.0276      2.00000
     36     -22.0274      2.00000
     37     -22.0274      2.00000
     38     -22.0274      2.00000
     39     -21.7794      2.00000
     40     -21.7793      2.00000
     41     -21.7790      2.00000
     42     -21.7790      2.00000
     43     -21.7790      2.00000
     44     -21.7790      2.00000
     45     -21.7781      2.00000
     46     -21.7780      2.00000
     47     -21.7780      2.00000
     48     -21.7766      2.00000
     49     -21.7765      2.00000
     50     -21.7765      2.00000
     51     -21.7357      2.00000
     52     -21.7357      2.00000
     53     -21.7356      2.00000
     54     -21.7288      2.00000
     55     -21.7288      2.00000
     56     -21.7288      2.00000
     57     -21.7264      2.00000
     58     -21.7264      2.00000
     59     -21.7257      2.00000
     60     -21.7251      2.00000
     61     -21.7251      2.00000
     62     -21.7243      2.00000
     63     -21.7053      2.00000
     64     -21.7053      2.00000
     65     -21.7053      2.00000
     66     -21.7046      2.00000
     67     -21.7046      2.00000
     68     -21.7044      2.00000
     69     -21.7034      2.00000
     70     -21.7034      2.00000
     71     -21.7034      2.00000
     72     -21.7033      2.00000
     73     -21.7033      2.00000
     74     -21.7033      2.00000
     75     -21.6871      2.00000
     76     -21.6864      2.00000
     77     -21.6864      2.00000
     78     -21.6839      2.00000
     79     -21.6835      2.00000
     80     -21.6835      2.00000
     81     -21.6826      2.00000
     82     -21.6825      2.00000
     83     -21.6823      2.00000
     84     -21.6821      2.00000
     85     -21.6821      2.00000
     86     -21.6817      2.00000
     87     -21.6817      2.00000
     88     -21.6813      2.00000
     89     -21.6813      2.00000
     90     -21.6795      2.00000
     91     -21.6792      2.00000
     92     -21.6792      2.00000
     93     -21.6765      2.00000
     94     -21.6762      2.00000
     95     -21.6762      2.00000
     96     -21.6745      2.00000
     97     -21.6744      2.00000
     98     -21.6744      2.00000
     99     -21.6693      2.00000
    100     -21.6693      2.00000
    101     -21.6689      2.00000
    102     -21.6689      2.00000
    103     -21.6687      2.00000
    104     -21.6684      2.00000
    105     -21.6682      2.00000
    106     -21.6680      2.00000
    107     -21.6677      2.00000
    108     -21.6677      2.00000
    109     -21.6677      2.00000
    110     -21.6677      2.00000
    111     -21.6667      2.00000
    112     -21.6667      2.00000
    113     -21.6665      2.00000
    114     -21.6665      2.00000
    115     -21.6661      2.00000
    116     -21.6657      2.00000
    117     -21.6652      2.00000
    118     -21.6649      2.00000
    119     -21.6648      2.00000
    120     -21.6648      2.00000
    121     -21.6645      2.00000
    122     -21.6645      2.00000
    123     -21.6618      2.00000
    124     -21.6617      2.00000
    125     -21.6617      2.00000
    126     -21.6613      2.00000
    127     -21.6613      2.00000
    128     -21.6613      2.00000
    129     -21.6601      2.00000
    130     -21.6601      2.00000
    131     -21.6597      2.00000
    132     -21.6597      2.00000
    133     -21.6597      2.00000
    134     -21.6596      2.00000
    135     -21.6531      2.00000
    136     -21.6531      2.00000
    137     -21.6529      2.00000
    138     -21.6522      2.00000
    139     -21.6522      2.00000
    140     -21.6521      2.00000
    141     -21.6521      2.00000
    142     -21.6521      2.00000
    143     -21.6520      2.00000
    144     -21.6520      2.00000
    145     -21.6520      2.00000
    146     -21.6519      2.00000
    147     -21.6344      2.00000
    148     -21.6344      2.00000
    149     -21.6343      2.00000
    150     -21.6343      2.00000
    151     -21.6343      2.00000
    152     -21.6343      2.00000
    153     -21.6333      2.00000
    154     -21.6332      2.00000
    155     -21.6332      2.00000
    156     -21.6331      2.00000
    157     -21.6330      2.00000
    158     -21.6330      2.00000
    159     -12.1674      2.00000
    160     -12.1622      2.00000
    161     -12.0876      2.00000
    162     -12.0876      2.00000
    163     -12.0870      2.00000
    164     -12.0870      2.00000
    165     -12.0206      2.00000
    166     -12.0206      2.00000
    167     -12.0166      2.00000
    168     -12.0166      2.00000
    169     -12.0156      2.00000
    170     -12.0147      2.00000
    171     -12.0054      2.00000
    172     -12.0054      2.00000
    173     -12.0051      2.00000
    174     -12.0051      2.00000
    175     -11.9886      2.00000
    176     -11.9886      2.00000
    177     -11.9885      2.00000
    178     -11.9885      2.00000
    179     -11.8969      2.00000
    180     -11.8969      2.00000
    181     -11.8955      2.00000
    182     -11.8947      2.00000
    183     -11.8936      2.00000
    184     -11.8936      2.00000
    185     -11.8894      2.00000
    186     -11.8894      2.00000
    187     -11.8863      2.00000
    188     -11.8863      2.00000
    189     -11.8831      2.00000
    190     -11.8820      2.00000
    191     -11.8820      2.00000
    192     -11.8803      2.00000
    193     -11.8801      2.00000
    194     -11.8801      2.00000
    195     -11.8521      2.00000
    196     -11.8475      2.00000
    197     -11.8343      2.00000
    198     -11.8343      2.00000
    199     -11.8336      2.00000
    200     -11.8320      2.00000
    201     -11.8320      2.00000
    202     -11.8311      2.00000
    203     -11.8298      2.00000
    204     -11.8298      2.00000
    205     -11.8298      2.00000
    206     -11.8292      2.00000
    207     -11.8292      2.00000
    208     -11.8280      2.00000
    209     -11.8139      2.00000
    210     -11.8126      2.00000
    211     -11.8123      2.00000
    212     -11.8123      2.00000
    213     -11.8088      2.00000
    214     -11.8088      2.00000
    215     -11.8053      2.00000
    216     -11.8053      2.00000
    217     -11.8032      2.00000
    218     -11.8018      2.00000
    219     -11.8018      2.00000
    220     -11.8009      2.00000
    221     -11.7046      2.00000
    222     -11.7046      2.00000
    223     -11.7033      2.00000
    224     -11.7026      2.00000
    225     -11.7025      2.00000
    226     -11.7025      2.00000
    227     -11.7002      2.00000
    228     -11.6983      2.00000
    229     -11.6983      2.00000
    230     -11.6973      2.00000
    231     -11.6973      2.00000
    232     -11.6968      2.00000
    233     -11.6382      2.00000
    234     -11.6382      2.00000
    235     -11.6328      2.00000
    236     -11.6328      2.00000
    237     -11.6324      2.00000
    238     -11.6304      2.00000
    239     -11.3545      2.00000
    240     -11.3539      2.00000
    241     -11.2948      2.00000
    242     -11.2948      2.00000
    243     -11.2828      2.00000
    244     -11.2828      2.00000
    245     -11.2508      2.00000
    246     -11.2315      2.00000
    247     -11.2191      2.00000
    248     -11.2164      2.00000
    249     -11.2127      2.00000
    250     -11.2127      2.00000
    251     -11.2078      2.00000
    252     -11.2078      2.00000
    253     -11.1921      2.00000
    254     -11.1921      2.00000
    255     -11.1903      2.00000
    256     -11.1903      2.00000
    257     -10.8522      2.00000
    258     -10.8502      2.00000
    259     -10.8502      2.00000
    260     -10.8467      2.00000
    261     -10.8467      2.00000
    262     -10.8445      2.00000
    263      -7.9048      2.00000
    264      -7.6953      2.00000
    265      -7.6953      2.00000
    266      -7.6253      2.00000
    267      -7.5183      2.00000
    268      -7.5183      2.00000
    269      -7.3161      2.00000
    270      -7.2613      2.00000
    271      -6.4830      2.00000
    272      -6.4830      2.00000
    273      -6.4374      2.00000
    274      -6.4374      2.00000
    275      -6.3295      2.00000
    276      -6.1417      2.00000
    277      -6.1417      2.00000
    278      -5.7821      2.00000
    279      -5.7802      2.00000
    280      -5.7802      2.00000
    281      -5.5262      2.00000
    282      -5.5262      2.00000
    283      -5.4238      2.00000
    284      -5.2077      2.00000
    285      -5.1836      2.00000
    286      -5.1836      2.00000
    287      -4.5268      2.00000
    288      -4.5169      2.00000
    289      -4.5169      2.00000
    290      -4.1772      2.00000
    291      -3.9330      2.00000
    292      -3.9330      2.00000
    293      -3.6561      2.00000
    294      -3.6292      2.00000
    295      -2.5404      2.00000
    296      -2.5280      2.00000
    297      -2.5280      2.00000
    298      -2.3825      2.00000
    299      -2.2588      2.00000
    300      -2.2588      2.00000
    301      -2.1222      2.00000
    302      -2.0137      2.00000
    303      -2.0112      2.00000
    304      -2.0112      2.00000
    305      -1.8732      2.00000
    306      -1.8732      2.00000
    307      -1.7200      2.00000
    308      -1.6454      2.00000
    309      -0.6659      2.00000
    310      -0.6659      2.00000
    311      -0.6523      2.00000
    312      -0.6523      2.00000
    313      -0.3886      2.00000
    314      -0.3657      2.00000
    315       0.2289      2.00000
    316       0.2289      2.00000
    317       0.3180      2.00000
    318       0.3272      2.00000
    319       0.3272      2.00000
    320       0.4350      2.00000
    321       0.4408      2.00000
    322       0.4517      2.00000
    323       0.4517      2.00000
    324       0.6418      2.00000
    325       0.6418      2.00000
    326       0.6460      2.00000
    327       0.7070      2.00000
    328       0.7070      2.00000
    329       0.7840      2.00000
    330       0.7840      2.00000
    331       0.8869      2.00000
    332       0.9155      2.00000
    333       0.9610      2.00000
    334       0.9610      2.00000
    335       1.0780      2.00000
    336       1.0780      2.00000
    337       1.1603      2.00000
    338       1.3375      2.00000
    339       1.3756      2.00000
    340       1.3756      2.00000
    341       1.3915      2.00000
    342       1.4884      2.00000
    343       1.4884      2.00000
    344       1.5651      2.00000
    345       1.5651      2.00000
    346       1.7056      2.00000
    347       1.7942      2.00000
    348       1.7942      2.00000
    349       1.8292      2.00000
    350       1.8292      2.00000
    351       1.9075      2.00000
    352       1.9162      2.00000
    353       1.9298      2.00000
    354       1.9298      2.00000
    355       3.2365      0.00983
    356       3.2712      0.00883
    357       3.2712      0.00883
    358       3.3192      0.00538
    359       3.3517      0.00330
    360       3.3517      0.00330
    361       3.5530      0.00003
    362       3.5804      0.00001
    363       3.5804      0.00001
    364       3.6418      0.00000
    365       3.6418      0.00000
    366       3.8018      0.00000
    367       3.9032      0.00000
    368       4.0242      0.00000
    369       4.0242      0.00000
    370       4.1774      0.00000
    371       4.1774      0.00000
    372       4.2457      0.00000
    373       4.2457      0.00000
    374       4.2692      0.00000
    375       4.3998      0.00000
    376       4.4336      0.00000
    377       4.4336      0.00000
    378       4.5060      0.00000
    379       4.5060      0.00000
    380       4.5363      0.00000
    381       4.7526      0.00000
    382       4.7526      0.00000
    383       4.9189      0.00000
    384       4.9665      0.00000
    385       4.9665      0.00000
    386       5.0113      0.00000
    387       5.1080      0.00000
    388       5.1482      0.00000
    389       5.1601      0.00000
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    391       5.4700      0.00000
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    393       5.5482      0.00000
    394       5.5597      0.00000
    395       5.5597      0.00000
    396       5.6689      0.00000
    397       5.6730      0.00000
    398       5.6730      0.00000
    399       5.8365      0.00000
    400       5.9237      0.00000
    401       5.9711      0.00000
    402       5.9867      0.00000
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    404       6.0522      0.00000
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    407       6.2007      0.00000
    408       6.3558      0.00000
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    411       6.4265      0.00000
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    415       6.6459      0.00000
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    417       6.6910      0.00000
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    421       6.7571      0.00000
    422       6.8232      0.00000
    423       6.8391      0.00000
    424       6.8940      0.00000

 k-point    10 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1     -25.9170      2.00000
      2     -25.9169      2.00000
      3     -25.9155      2.00000
      4     -25.9155      2.00000
      5     -25.9155      2.00000
      6     -25.9154      2.00000
      7     -25.4711      2.00000
      8     -25.4711      2.00000
      9     -22.0621      2.00000
     10     -22.0621      2.00000
     11     -22.0621      2.00000
     12     -22.0617      2.00000
     13     -22.0617      2.00000
     14     -22.0617      2.00000
     15     -22.0565      2.00000
     16     -22.0565      2.00000
     17     -22.0565      2.00000
     18     -22.0560      2.00000
     19     -22.0560      2.00000
     20     -22.0560      2.00000
     21     -22.0528      2.00000
     22     -22.0528      2.00000
     23     -22.0527      2.00000
     24     -22.0527      2.00000
     25     -22.0527      2.00000
     26     -22.0527      2.00000
     27     -22.0305      2.00000
     28     -22.0305      2.00000
     29     -22.0305      2.00000
     30     -22.0301      2.00000
     31     -22.0301      2.00000
     32     -22.0301      2.00000
     33     -22.0276      2.00000
     34     -22.0276      2.00000
     35     -22.0276      2.00000
     36     -22.0274      2.00000
     37     -22.0274      2.00000
     38     -22.0274      2.00000
     39     -21.7794      2.00000
     40     -21.7793      2.00000
     41     -21.7790      2.00000
     42     -21.7790      2.00000
     43     -21.7790      2.00000
     44     -21.7790      2.00000
     45     -21.7780      2.00000
     46     -21.7780      2.00000
     47     -21.7780      2.00000
     48     -21.7766      2.00000
     49     -21.7765      2.00000
     50     -21.7765      2.00000
     51     -21.7357      2.00000
     52     -21.7357      2.00000
     53     -21.7356      2.00000
     54     -21.7288      2.00000
     55     -21.7288      2.00000
     56     -21.7288      2.00000
     57     -21.7264      2.00000
     58     -21.7262      2.00000
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    192     -11.8812      2.00000
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    216     -11.8038      2.00000
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    220     -11.8011      2.00000
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    240     -11.3536      2.00000
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    242     -11.2915      2.00000
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    250     -11.2107      2.00000
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    256     -11.1901      2.00000
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    266      -7.6051      2.00000
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    276      -6.1444      2.00000
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    280      -5.7741      2.00000
    281      -5.5244      2.00000
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    284      -5.2684      2.00000
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    290      -4.0823      2.00000
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    302      -2.0511      2.00000
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    314      -0.3678      2.00000
    315       0.1900      2.00000
    316       0.2029      2.00000
    317       0.2577      2.00000
    318       0.3004      2.00000
    319       0.3115      2.00000
    320       0.4671      2.00000
    321       0.4854      2.00000
    322       0.5219      2.00000
    323       0.5352      2.00000
    324       0.6377      2.00000
    325       0.6424      2.00000
    326       0.6527      2.00000
    327       0.7385      2.00000
    328       0.7654      2.00000
    329       0.7745      2.00000
    330       0.8725      2.00000
    331       0.8788      2.00000
    332       0.9002      2.00000
    333       0.9373      2.00000
    334       0.9896      2.00000
    335       1.0233      2.00000
    336       1.0268      2.00000
    337       1.1762      2.00000
    338       1.2451      2.00000
    339       1.3155      2.00000
    340       1.3462      2.00000
    341       1.3705      2.00000
    342       1.4489      2.00000
    343       1.4758      2.00000
    344       1.5554      2.00000
    345       1.5735      2.00000
    346       1.6466      2.00000
    347       1.7308      2.00000
    348       1.7783      2.00000
    349       1.8319      2.00000
    350       1.8730      2.00000
    351       1.9008      2.00000
    352       1.9432      2.00000
    353       1.9863      2.00000
    354       1.9978      2.00000
    355       3.1514     -0.01249
    356       3.1749     -0.00094
    357       3.2127      0.00831
    358       3.2976      0.00697
    359       3.3492      0.00344
    360       3.4212      0.00086
    361       3.5720      0.00001
    362       3.6319      0.00000
    363       3.6977      0.00000
    364       3.7472      0.00000
    365       3.7644      0.00000
    366       3.7955      0.00000
    367       3.9106      0.00000
    368       3.9214      0.00000
    369       4.0342      0.00000
    370       4.1465      0.00000
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    372       4.2565      0.00000
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    375       4.3828      0.00000
    376       4.4767      0.00000
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    378       4.5209      0.00000
    379       4.5980      0.00000
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    381       4.6276      0.00000
    382       4.7336      0.00000
    383       4.8161      0.00000
    384       4.8591      0.00000
    385       4.9170      0.00000
    386       4.9848      0.00000
    387       4.9934      0.00000
    388       5.0833      0.00000
    389       5.3414      0.00000
    390       5.3441      0.00000
    391       5.3908      0.00000
    392       5.4575      0.00000
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    394       5.5196      0.00000
    395       5.5217      0.00000
    396       5.7777      0.00000
    397       5.7781      0.00000
    398       5.8410      0.00000
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    400       5.8959      0.00000
    401       5.9285      0.00000
    402       5.9640      0.00000
    403       6.0190      0.00000
    404       6.0211      0.00000
    405       6.0552      0.00000
    406       6.1196      0.00000
    407       6.1875      0.00000
    408       6.2297      0.00000
    409       6.2540      0.00000
    410       6.3199      0.00000
    411       6.3256      0.00000
    412       6.3689      0.00000
    413       6.3972      0.00000
    414       6.5247      0.00000
    415       6.5503      0.00000
    416       6.5670      0.00000
    417       6.6036      0.00000
    418       6.6626      0.00000
    419       6.7432      0.00000
    420       6.7765      0.00000
    421       6.8595      0.00000
    422       6.8622      0.00000
    423       6.8896      0.00000
    424       6.9202      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
  3.232  -4.831   0.000   0.000   0.000   0.000   0.000   0.000
 -4.831  -2.773  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -7.205   0.000   0.000   1.331   0.000   0.000
  0.000  -0.000   0.000  -7.205   0.000   0.000   1.331   0.000
  0.000  -0.000   0.000   0.000  -7.205   0.000   0.000   1.331
  0.000   0.000   1.331   0.000   0.000   7.407   0.000   0.000
  0.000   0.000   0.000   1.331   0.000   0.000   7.407   0.000
  0.000   0.000   0.000   0.000   1.331   0.000   0.000   7.407
  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
  2.085  -0.211   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.001   0.000   0.001   0.000  -0.001  -0.001   0.000
 -0.211   0.517   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.001   0.000   0.002   0.002   0.000
  0.000   0.000   2.007  -0.001  -0.001  -0.008   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.001   2.007  -0.001   0.000  -0.008   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.001  -0.001   2.007   0.000   0.000  -0.008   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.008   0.000   0.000   0.008  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.008   0.000  -0.000   0.008  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.008  -0.000  -0.000   0.008   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.001  -0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.122  -0.000   0.001  -0.000  -0.002  -0.206  -0.001  -0.001
  0.001  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.122   0.001  -0.000   0.001  -0.001  -0.206  -0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.001   0.080  -0.002   0.000  -0.001  -0.001  -0.151
  0.001  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.002   0.122   0.000  -0.001  -0.001   0.003
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002   0.001  -0.000   0.000   0.080   0.002  -0.002   0.000
 -0.001   0.002   0.000   0.000   0.000   0.000   0.000   0.000  -0.206  -0.001  -0.001  -0.001   0.002   0.399   0.002   0.004
 -0.001   0.002   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.206  -0.001  -0.001  -0.002   0.002   0.399   0.001
  0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001  -0.151   0.003   0.000   0.004   0.001   0.323
 -0.001   0.002   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.003  -0.206   0.000   0.002   0.002  -0.005
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.002  -0.002  -0.000   0.000  -0.151  -0.003   0.005   0.000


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


    CHARGE:  cpu time    0.3520: real time    0.3517
    FORLOC:  cpu time    0.0080: real time    0.0080
    FORNL :  cpu time    6.1804: real time    6.2549
    STRESS:  cpu time    6.4844: real time    6.5020
    FORCOR:  cpu time    0.0480: real time    0.0481
    FORHAR:  cpu time    0.0200: real time    0.0180
    MIXING:  cpu time    0.0000: 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  4503.37439  4503.37439  4503.37439
  Ewald  -20237.09950-20237.09950-20237.09950   222.19219   222.19219   222.19219
  Hartree 12331.38314 12331.38314 12331.38314   176.96543   176.96543   176.96543
  E(xc)   -3939.43338 -3939.43338 -3939.43339     0.02904     0.02903     0.02903
  Local    6504.26006  6504.26006  6504.26006  -399.73429  -399.73429  -399.73429
  n-local  -658.99309  -658.78051  -657.44089     0.26716     0.85352     0.11057
  augment -2537.44897 -2537.44897 -2537.44881    -0.15537    -0.15537    -0.15537
  Kinetic  4018.96774  4018.84568  4020.14150    -0.41121     0.66683    -1.06950
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.05073   -14.05073   -14.05073    -0.56393    -0.56393    -0.56393
  in kB     -16.13988   -16.13988   -16.13988    -0.64778    -0.64778    -0.64778
  external pressure =      -16.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      320.00
  volume of cell :     1394.79
      direct lattice vectors                 reciprocal lattice vectors
    11.173000000  0.000000000  0.000000000     0.089501477  0.000000000  0.000000000
     0.000000000 11.173000000  0.000000000     0.000000000  0.089501477  0.000000000
     0.000000000  0.000000000 11.173000000     0.000000000  0.000000000  0.089501477

  length of vectors
    11.173000000 11.173000000 11.173000000     0.089501477  0.089501477  0.089501477


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.281E-13 0.310E-13 0.297E-13   0.568E-13 0.195E-13 -.235E-13   -.375E-25 -.164E-24 0.289E-25   0.209E-13 -.777E-14 0.247E-12
   -.841E-12 0.422E-11 -.348E-11   0.163E-12 0.426E-13 -.284E-13   0.329E-24 0.348E-24 0.353E-24   -.162E-12 -.214E-12 -.138E-12
   -.484E-08 -.169E+03 0.169E+03   -.586E-13 0.168E+03 -.168E+03   -.117E-17 0.145E+01 -.145E+01   -.266E-12 0.624E-06 -.624E-06
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   -.435E-06 -.549E+02 0.549E+02   0.142E-13 0.557E+02 -.557E+02   -.121E-17 -.777E+00 0.777E+00   0.505E-12 0.307E-05 -.307E-05
   -.549E+02 -.435E-06 0.549E+02   0.557E+02 -.568E-13 -.557E+02   -.777E+00 -.125E-17 0.777E+00   0.307E-05 -.719E-12 -.307E-05
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   -.549E+02 0.549E+02 0.413E-11   0.557E+02 -.557E+02 0.639E-13   -.777E+00 0.777E+00 -.167E-17   0.307E-05 -.307E-05 -.153E-12
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   0.568E+02 -.152E+03 0.804E+02   -.559E+02 0.149E+03 -.827E+02   -.818E+00 0.225E+01 0.216E+01   -.121E-05 0.132E-05 -.369E-05
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   -.165E+02 -.156E+03 0.175E+02   0.146E+02 0.152E+03 -.174E+02   0.191E+01 0.404E+01 0.300E-01   -.689E-06 0.636E-05 -.112E-05
   -.568E+02 0.152E+03 -.804E+02   0.559E+02 -.149E+03 0.827E+02   0.818E+00 -.225E+01 -.216E+01   0.121E-05 -.132E-05 0.369E-05
 -----------------------------------------------------------------------------------------------
   0.879E-10 0.322E-10 0.265E-10   -.647E-12 0.256E-12 0.711E-13   0.178E-14 -.178E-14 -.888E-15   0.371E-12 0.309E-12 -.136E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000     -0.000000
      5.58650      5.58650      5.58650         0.000000     -0.000000     -0.000000
      2.79325      4.97896      0.60754         0.000000      0.514022     -0.514022
      8.37975      6.19404     10.56546         0.000000     -0.514022      0.514022
      0.60754      2.79325      4.97896        -0.514022     -0.000000      0.514022
     10.56546      8.37975      6.19404         0.514022     -0.000000     -0.514022
      4.97896      0.60754      2.79325         0.514022     -0.514022     -0.000000
      6.19404     10.56546      8.37975        -0.514022      0.514022     -0.000000
      2.06111      2.06111      2.06111        -0.234422     -0.234422     -0.234422
      9.15045      9.04790      2.09233         0.029042     -0.050802     -0.031258
      9.04790      2.09233      9.15045        -0.050802     -0.031258      0.029042
      2.09233      9.15045      9.04790        -0.031258      0.029042     -0.050802
      7.71160      7.60905      3.49417         0.050802     -0.029042      0.031258
      3.52539      3.52539      3.52539         0.234422      0.234422      0.234422
      7.60905      3.49417      7.71160        -0.029042      0.031258      0.050802
      3.49417      7.71160      7.60905         0.031258      0.050802     -0.029042
      9.11189      9.11189      9.11189         0.234422      0.234422      0.234422
      2.02255      2.12510      9.08067        -0.029042      0.050802      0.031258
      2.12510      9.08067      2.02255         0.050802      0.031258     -0.029042
      9.08067      2.02255      2.12510         0.031258     -0.029042      0.050802
      3.46140      3.56395      7.67883        -0.050802      0.029042     -0.031258
      7.64761      7.64761      7.64761        -0.234422     -0.234422     -0.234422
      3.56395      7.67883      3.46140         0.029042     -0.031258     -0.050802
      7.67883      3.46140      3.56395        -0.031258     -0.050802      0.029042
      2.79325     11.14112      5.61838         0.000000     -0.057727      0.057727
      8.37975      0.03188      5.55462         0.000000      0.057727     -0.057727
      5.61838      2.79325     11.14112         0.057727     -0.000000     -0.057727
      5.55462      8.37975      0.03188        -0.057727     -0.000000      0.057727
     11.14112      5.61838      2.79325        -0.057727      0.057727     -0.000000
      0.03188      5.55462      8.37975         0.057727     -0.057727     -0.000000
     11.09606      3.42347      1.35490        -0.112279     -0.167169     -0.003028
      0.06051      7.75442      1.27651        -0.092826      0.024989      0.035019
     11.11249      3.41858      9.89649         0.092826     -0.024989     -0.035019
      0.07694      7.74953      9.81810         0.112279      0.167169      0.003028
      1.35490     11.09606      3.42347        -0.003028     -0.112279     -0.167169
      1.27651      0.06051      7.75442         0.035019     -0.092826      0.024989
      9.89649     11.11249      3.41858        -0.035019      0.092826     -0.024989
      9.81810      0.07694      7.74953         0.003028      0.112279      0.167169
      3.42347      1.35490     11.09606        -0.167169     -0.003028     -0.112279
      7.75442      1.27651      0.06051         0.024989      0.035019     -0.092826
      3.41858      9.89649     11.11249        -0.024989     -0.035019      0.092826
      7.74953      9.81810      0.07694         0.167169      0.003028      0.112279
      9.00508      5.52599      4.30999        -0.024989      0.092826     -0.035019
      2.16303      5.66344      4.23160         0.167169      0.112279      0.003028
      9.00997      5.50956      6.94140        -0.167169     -0.112279     -0.003028
      2.16792      5.64701      6.86301         0.024989     -0.092826      0.035019
      5.64701      6.86301      2.16792        -0.092826      0.035019      0.024989
      5.50956      6.94140      9.00997        -0.112279     -0.003028     -0.167169
      5.66344      4.23160      2.16303         0.112279      0.003028      0.167169
      5.52599      4.30999      9.00508         0.092826     -0.035019     -0.024989
      6.94140      9.00997      5.50956        -0.003028     -0.167169     -0.112279
      6.86301      2.16792      5.64701         0.035019      0.024989     -0.092826
      4.30999      9.00508      5.52599        -0.035019     -0.024989      0.092826
      4.23160      2.16303      5.66344         0.003028      0.167169      0.112279
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -216.58730300 eV

  energy  without entropy=     -216.59164494  energy(sigma->0) =     -216.58838848
 


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


    POTLOK:  cpu time    0.0960: real time    0.0971


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


     LOOP+:  cpu time  248.1235: real time  249.0329
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node    61007. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :       8004. kBytes
   fftplans  :       5301. kBytes
   grid      :       3718. kBytes
   one-center:         77. kBytes
   wavefun   :      13907. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      254.492
                            User time (sec):      254.172
                          System time (sec):        0.320
                         Elapsed time (sec):      255.429
  
                   Maximum memory used (kb):      109856.
                   Average memory used (kb):           0.
  
                          Minor page faults:        36587
                          Major page faults:            0
                 Voluntary context switches:         1604
