 vasp.5.4.1 24Jun15 (build Jul 10 2017 15:18:27) complex                        
  
 executed on           IFC91_ompi date 2017.07.18  18:42:44
 running on   96 total cores
 distrk:  each k-point on   96 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  12 cores,    8 groups


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


 INCAR:
 POTCAR:   PAW_PBE Ba_sv 06Sep2000                
 POTCAR:   PAW_PBE Ga_d 06Sep2000                 
 POTCAR:   PAW_PBE Ge_d 06Sep2000                 
 POTCAR:   PAW_PBE Ba_sv 06Sep2000                
   VRHFIN =Ba: 5s5p6s                                                           
   LEXCH  = PE                                                                  
   EATOM  =   700.2255 eV,   51.4651 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ba_sv 06Sep2000                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.400    partial core radius                                     
   POMASS =  137.327; ZVAL   =   10.000    mass and valenz                      
   RCORE  =    2.800    outmost cutoff radius                                   
   RWIGS  =    3.740; RWIGS  =    1.979    wigner-seitz radius (au A)           
   ENMAX  =  187.210; ENMIN  =  140.408 eV                                      
   RCLOC  =    2.516    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  351.165                                                            
   DEXC   =     .000                                                            
   RMAX   =    3.370    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.976    radius for radial grids                                 
   QCUT   =   -3.709; QGAM   =    7.419    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     0   .000     23  2.800                                                     
     0   .000     23  2.800                                                     
     1   .000     23  2.700                                                     
     1  2.000     23  2.700                                                     
     2   .000     23  2.700                                                     
     2   .000     23  2.700                                                     
  local pseudopotential read in
  partial core-charges read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:   PAW_PBE Ga_d 06Sep2000                 
   VRHFIN =Ga: s2p1                                                             
   LEXCH  = PE                                                                  
   EATOM  =  2149.0616 eV,  157.9516 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ga_d 06Sep2000                                              
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   69.723; ZVAL   =   13.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.300; RWIGS  =    1.217    wigner-seitz radius (au A)           
   ENMAX  =  282.697; ENMIN  =  212.022 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  490.690                                                            
   DEXC   =    -.001                                                            
   RMAX   =    2.742    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.413    radius for radial grids                                 
   QCUT   =   -4.558; QGAM   =    9.117    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     2   .000     23  2.300                                                     
     2  -.400     23  2.300                                                     
     0   .000     23  2.300                                                     
     0   .000     23  2.300                                                     
     1   .000     23  2.300                                                     
     1   .000     23  2.300                                                     
     3  -.100      7  2.300                                                     
  local pseudopotential read in
  partial core-charges read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:   PAW_PBE Ge_d 06Sep2000                 
   VRHFIN =Ge: 3d4s4p                                                           
   LEXCH  = PE                                                                  
   EATOM  =  2596.4246 eV,  190.8318 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ge_d 06Sep2000                                              
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   72.610; ZVAL   =   14.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.300; RWIGS  =    1.217    wigner-seitz radius (au A)           
   ENMAX  =  287.568; ENMIN  =  215.676 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  531.356                                                            
   DEXC   =     .000                                                            
   RMAX   =    2.719    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.318    radius for radial grids                                 
   QCUT   =   -4.597; QGAM   =    9.195    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     2   .000     23  2.300                                                     
     2  -.100     23  2.300                                                     
     0   .000     23  2.300                                                     
     0   .000     23  2.300                                                     
     1   .000     23  2.300                                                     
     1   .000     23  2.300                                                     
     3  -.100      7  2.300                                                     
  local pseudopotential read in
  partial core-charges read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'large supercell' and for larger cells       |
|      it might be more efficient to use real space projection operators      |
|      So try LREAL= Auto  in the INCAR   file.                               |
|      Mind: If you want to do a very accurate calculations keep the          |
|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

 PAW_PBE Ba_sv 06Sep2000                :
 energy of atom  1       EATOM= -700.2255
 kinetic energy error for atom=    0.0026 (will be added to EATOM!!)
 PAW_PBE Ga_d 06Sep2000                 :
 energy of atom  2       EATOM=-2149.0616
 kinetic energy error for atom=    0.0252 (will be added to EATOM!!)
 PAW_PBE Ge_d 06Sep2000                 :
 energy of atom  3       EATOM=-2596.4246
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Disp. Num. 1 ( 25.000000 Angstrom, 1 : ,
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-  10 3.44  11 3.44  18 3.44  19 3.44  17 3.47   9 3.47  12 3.47  20 3.47
                            31 3.51  34 3.51  39 3.53  40 3.53  41 3.53  42 3.53  35 3.54  36 3.54
   2  0.500  0.500  0.500-  13 3.44  15 3.44  21 3.44  23 3.44  14 3.47  22 3.47  16 3.47  24 3.47
                            48 3.51  49 3.51  45 3.53  46 3.53  43 3.53  44 3.53  51 3.54  52 3.54
   3  0.250  0.500  0.000-  31 3.54  34 3.54  48 3.54  49 3.54  47 3.70  33 3.70  32 3.70  50 3.70
                            27 3.80  28 3.80  29 3.80  30 3.80
   4  0.750  0.500  0.000-  31 3.54  34 3.54  48 3.54  49 3.54  47 3.70  33 3.70  32 3.70  50 3.70
                            27 3.80  28 3.80  29 3.80  30 3.80
   5  0.000  0.250  0.593-  33 2.99  18 3.16  11 3.16  30 3.23  36 3.34  38 3.34  45 3.40  46 3.40
                            15 3.52  21 3.52
   6  0.000  0.750  0.407-  32 2.99  19 3.16  10 3.16  29 3.23  35 3.34  37 3.34  43 3.40  44 3.40
                            13 3.52  23 3.52
   7  0.500  0.907  0.250-  47 2.99  23 3.16  13 3.16  28 3.23  51 3.34  53 3.34  42 3.40  41 3.40
                            19 3.52  10 3.52
   8  0.500  0.093  0.750-  50 2.99  21 3.16  15 3.16  27 3.23  52 3.34  54 3.34  40 3.40  39 3.40
                            18 3.52  11 3.52
   9  0.184  0.197  0.178-  14 2.36  35 2.45  31 2.46  39 2.47   1 3.47
  10  0.813  0.826  0.193-  13 2.43  42 2.52  32 2.53  37 2.54   6 3.16   1 3.44   7 3.52
  11  0.813  0.174  0.807-  15 2.43  40 2.52  33 2.53  38 2.54   5 3.16   1 3.44   8 3.52
  12  0.184  0.803  0.822-  16 2.36  36 2.45  34 2.46  41 2.47   1 3.47
  13  0.687  0.693  0.326-  10 2.43  43 2.52  47 2.53  51 2.54   7 3.16   2 3.44   6 3.52
  14  0.316  0.322  0.303-   9 2.36  54 2.45  49 2.46  44 2.47   2 3.47
  15  0.687  0.307  0.674-  11 2.43  45 2.52  50 2.53  52 2.54   8 3.16   2 3.44   5 3.52
  16  0.316  0.678  0.697-  12 2.36  53 2.45  48 2.46  46 2.47   2 3.47
  17  0.816  0.803  0.822-  22 2.36  38 2.45  34 2.46  42 2.47   1 3.47
  18  0.187  0.174  0.807-  21 2.43  39 2.52  33 2.53  36 2.54   5 3.16   1 3.44   8 3.52
  19  0.187  0.826  0.193-  23 2.43  41 2.52  32 2.53  35 2.54   6 3.16   1 3.44   7 3.52
  20  0.816  0.197  0.178-  24 2.36  37 2.45  31 2.46  40 2.47   1 3.47
  21  0.313  0.307  0.674-  18 2.43  46 2.52  50 2.53  54 2.54   8 3.16   2 3.44   5 3.52
  22  0.684  0.678  0.697-  17 2.36  51 2.45  48 2.46  45 2.47   2 3.47
  23  0.313  0.693  0.326-  19 2.43  44 2.52  47 2.53  53 2.54   7 3.16   2 3.44   6 3.52
  24  0.684  0.322  0.303-  20 2.36  52 2.45  49 2.46  43 2.47   2 3.47
  25  0.250  0.000  0.500-  35 2.52  36 2.52  53 2.52  54 2.52
  26  0.750  0.000  0.500-  37 2.52  38 2.52  51 2.52  52 2.52
  27  0.500  0.250  0.007-  39 2.51  40 2.51  50 2.52  49 2.52   8 3.23   4 3.80   3 3.80
  28  0.500  0.750  0.993-  41 2.51  42 2.51  47 2.52  48 2.52   7 3.23   4 3.80   3 3.80
  29  0.000  0.493  0.250-  43 2.51  44 2.51  32 2.52  31 2.52   6 3.23   4 3.80   3 3.80
  30  0.000  0.507  0.750-  45 2.51  46 2.51  33 2.52  34 2.52   5 3.23   4 3.80   3 3.80
  31  0.000  0.311  0.102-   9 2.46  20 2.46  29 2.52  33 2.53   1 3.51   3 3.54   4 3.54
  32  0.000  0.696  0.133-  29 2.52  34 2.53  10 2.53  19 2.53   6 2.99   1 3.56   4 3.70   3 3.70

  33  0.000  0.304  0.867-  30 2.52  31 2.53  11 2.53  18 2.53   5 2.99   1 3.56   4 3.70   3 3.70

  34  0.000  0.689  0.898-  12 2.46  17 2.46  30 2.52  32 2.53   1 3.51   3 3.54   4 3.54
  35  0.118  0.021  0.307-   9 2.45  25 2.52  37 2.53  19 2.54   6 3.34   1 3.54
  36  0.118  0.979  0.693-  12 2.45  25 2.52  38 2.53  18 2.54   5 3.34   1 3.54
  37  0.882  0.021  0.307-  20 2.45  26 2.52  35 2.53  10 2.54   6 3.34   1 3.54
  38  0.882  0.979  0.693-  17 2.45  26 2.52  36 2.53  11 2.54   5 3.34   1 3.54
  39  0.307  0.118  0.001-   9 2.47  27 2.51  18 2.52  41 2.53   8 3.40   1 3.53
  40  0.693  0.118  0.001-  20 2.47  27 2.51  11 2.52  42 2.53   8 3.40   1 3.53
  41  0.307  0.882  0.999-  12 2.47  28 2.51  19 2.52  39 2.53   7 3.40   1 3.53
  42  0.693  0.882  0.999-  17 2.47  28 2.51  10 2.52  40 2.53   7 3.40   1 3.53
  43  0.807  0.499  0.382-  24 2.47  29 2.51  13 2.52  45 2.53   6 3.40   2 3.53
  44  0.193  0.499  0.382-  14 2.47  29 2.51  23 2.52  46 2.53   6 3.40   2 3.53
  45  0.807  0.501  0.618-  22 2.47  30 2.51  15 2.52  43 2.53   5 3.40   2 3.53
  46  0.193  0.501  0.618-  16 2.47  30 2.51  21 2.52  44 2.53   5 3.40   2 3.53
  47  0.500  0.633  0.196-  28 2.52  49 2.53  13 2.53  23 2.53   7 2.99   2 3.56   4 3.70   3 3.70

  48  0.500  0.602  0.811-  16 2.46  22 2.46  28 2.52  50 2.53   2 3.51   3 3.54   4 3.54
  49  0.500  0.398  0.189-  14 2.46  24 2.46  27 2.52  47 2.53   2 3.51   3 3.54   4 3.54
  50  0.500  0.367  0.804-  27 2.52  48 2.53  15 2.53  21 2.53   8 2.99   2 3.56   4 3.70   3 3.70

  51  0.618  0.807  0.521-  22 2.45  26 2.52  53 2.53  13 2.54   7 3.34   2 3.54
  52  0.618  0.193  0.479-  24 2.45  26 2.52  54 2.53  15 2.54   8 3.34   2 3.54
  53  0.382  0.807  0.521-  16 2.45  25 2.52  51 2.53  23 2.54   7 3.34   2 3.54
  54  0.382  0.193  0.479-  14 2.45  25 2.52  52 2.53  21 2.54   8 3.34   2 3.54
 
  LATTYP: Found a simple cubic cell.
 ALAT       =    10.7350000000
  
  Lattice vectors:
  
 A1 = (  10.7350000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  10.7350000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  10.7350000000)


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  8 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_2h.
 The point group associated with its full space group is D_2h.


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  8 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_2h.
 The point group associated with its full space group is D_2h.


 Subroutine INISYM returns: Found  8 space group operations
 (whereof  4 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     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    3     1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    4    -1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    5     1.000000   180.000000     0.000000     0.707107     0.707107     0.500000     0.500000     0.500000
    6    -1.000000   180.000000     0.000000     0.707107     0.707107     0.500000     0.500000     0.500000
    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
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     12 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.125000  0.125000  0.125000      4.000000
  0.375000  0.125000  0.125000      4.000000
  0.125000  0.375000  0.125000      8.000000
  0.375000  0.375000  0.125000      8.000000
  0.125000 -0.375000  0.125000      8.000000
  0.375000 -0.375000  0.125000      8.000000
  0.125000 -0.125000  0.125000      4.000000
  0.375000 -0.125000  0.125000      4.000000
  0.125000  0.375000  0.375000      4.000000
  0.375000  0.375000  0.375000      4.000000
  0.125000 -0.375000  0.375000      4.000000
  0.375000 -0.375000  0.375000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.011644  0.011644  0.011644      4.000000
  0.034932  0.011644  0.011644      4.000000
  0.011644  0.034932  0.011644      8.000000
  0.034932  0.034932  0.011644      8.000000
  0.011644 -0.034932  0.011644      8.000000
  0.034932 -0.034932  0.011644      8.000000
  0.011644 -0.011644  0.011644      4.000000
  0.034932 -0.011644  0.011644      4.000000
  0.011644  0.034932  0.034932      4.000000
  0.034932  0.034932  0.034932      4.000000
  0.011644 -0.034932  0.034932      4.000000
  0.034932 -0.034932  0.034932      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     12   k-points in BZ     NKDIM =     12   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 = 262144
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX= 106302
   dimension x,y,z NGX =    64 NGY =   64 NGZ =   64
   dimension x,y,z NGXF=   128 NGYF=  128 NGZF=  128
   support grid    NGXF=   256 NGYF=  256 NGZF=  256
   ions per type =               8  16  30
 NGX,Y,Z   is equivalent  to a cutoff of   9.91,  9.91,  9.91 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  19.82, 19.82, 19.82 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    63 NGY =   63 NGZ =   63
 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.  15.66 15.66 15.66*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=  -0.263E-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.               =      22.91       154.60
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.359202  2.568519 25.135796  1.847429
  Thomas-Fermi vector in A             =   2.485970
 
 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 :     1237.10
      direct lattice vectors                 reciprocal lattice vectors
    10.735000000  0.000000000  0.000000000     0.093153237  0.000000000  0.000000000
     0.000000000 10.735000000  0.000000000     0.000000000  0.093153237  0.000000000
     0.000000000  0.000000000 10.735000000     0.000000000  0.000000000  0.093153237

  length of vectors
    10.735000000 10.735000000 10.735000000     0.093153237  0.093153237  0.093153237


 
 k-points in units of 2pi/SCALE and weight: 4x4x4 Monkhorst-Pack grid               
   0.01164415  0.01164415  0.01164415       0.062
   0.03493246  0.01164415  0.01164415       0.062
   0.01164415  0.03493246  0.01164415       0.125
   0.03493246  0.03493246  0.01164415       0.125
   0.01164415 -0.03493246  0.01164415       0.125
   0.03493246 -0.03493246  0.01164415       0.125
   0.01164415 -0.01164415  0.01164415       0.062
   0.03493246 -0.01164415  0.01164415       0.062
   0.01164415  0.03493246  0.03493246       0.062
   0.03493246  0.03493246  0.03493246       0.062
   0.01164415 -0.03493246  0.03493246       0.062
   0.03493246 -0.03493246  0.03493246       0.062
 
 k-points in reciprocal lattice and weights: 4x4x4 Monkhorst-Pack grid               
   0.12500000  0.12500000  0.12500000       0.062
   0.37500000  0.12500000  0.12500000       0.062
   0.12500000  0.37500000  0.12500000       0.125
   0.37500000  0.37500000  0.12500000       0.125
   0.12500000 -0.37500000  0.12500000       0.125
   0.37500000 -0.37500000  0.12500000       0.125
   0.12500000 -0.12500000  0.12500000       0.062
   0.37500000 -0.12500000  0.12500000       0.062
   0.12500000  0.37500000  0.37500000       0.062
   0.37500000  0.37500000  0.37500000       0.062
   0.12500000 -0.37500000  0.37500000       0.062
   0.37500000 -0.37500000  0.37500000       0.062
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.50000000  0.50000000  0.50000000
   0.25000000  0.50000000  0.00000000
   0.75000000  0.50000000  0.00000000
   0.00000000  0.25000000  0.59345622
   0.00000000  0.75000000  0.40654378
   0.50000000  0.90654378  0.25000000
   0.50000000  0.09345622  0.75000000
   0.18389652  0.19726796  0.17827542
   0.81264843  0.82601988  0.19297267
   0.81264843  0.17398012  0.80702733
   0.18389652  0.80273204  0.82172458
   0.68735157  0.69297267  0.32601988
   0.31610348  0.32172458  0.30273204
   0.68735157  0.30702733  0.67398012
   0.31610348  0.67827542  0.69726796
   0.81610348  0.80273204  0.82172458
   0.18735157  0.17398012  0.80702733
   0.18735157  0.82601988  0.19297267
   0.81610348  0.19726796  0.17827542
   0.31264843  0.30702733  0.67398012
   0.68389652  0.67827542  0.69726796
   0.31264843  0.69297267  0.32601988
   0.68389652  0.32172458  0.30273204
   0.25000000  0.00000000  0.50000000
   0.75000000  0.00000000  0.50000000
   0.50000000  0.25000000  0.00693945
   0.50000000  0.75000000  0.99306055
   0.00000000  0.49306055  0.25000000
   0.00000000  0.50693945  0.75000000
   0.00000000  0.31097405  0.10243935
   0.00000000  0.69607160  0.13294098
   0.00000000  0.30392840  0.86705902
   0.00000000  0.68902595  0.89756065
   0.11769017  0.02091220  0.30745123
   0.11769017  0.97908780  0.69254877
   0.88230983  0.02091220  0.30745123
   0.88230983  0.97908780  0.69254877
   0.30745123  0.11769017  0.00085817
   0.69254877  0.11769017  0.00085817
   0.30745123  0.88230983  0.99914183
   0.69254877  0.88230983  0.99914183
   0.80745123  0.49914183  0.38230983
   0.19254877  0.49914183  0.38230983
   0.80745123  0.50085817  0.61769017
   0.19254877  0.50085817  0.61769017
   0.50000000  0.63294098  0.19607160
   0.50000000  0.60243935  0.81097405
   0.50000000  0.39756065  0.18902595
   0.50000000  0.36705902  0.80392840
   0.61769017  0.80745123  0.52091220
   0.61769017  0.19254877  0.47908780
   0.38230983  0.80745123  0.52091220
   0.38230983  0.19254877  0.47908780
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   5.36750000  5.36750000  5.36750000
   2.68375000  5.36750000  0.00000000
   8.05125000  5.36750000  0.00000000
   0.00000000  2.68375000  6.37075250
   0.00000000  8.05125000  4.36424750
   5.36750000  9.73174750  2.68375000
   5.36750000  1.00325250  8.05125000
   1.97412909  2.11767159  1.91378659
   8.72378091  8.86732341  2.07156159
   8.72378091  1.86767659  8.66343841
   1.97412909  8.61732841  8.82121341
   7.37871909  7.43906159  3.49982341
   3.39337091  3.45371341  3.24982841
   7.37871909  3.29593841  7.23517659
   3.39337091  7.28128659  7.48517159
   8.76087091  8.61732841  8.82121341
   2.01121909  1.86767659  8.66343841
   2.01121909  8.86732341  2.07156159
   8.76087091  2.11767159  1.91378659
   3.35628091  3.29593841  7.23517659
   7.34162909  7.28128659  7.48517159
   3.35628091  7.43906159  3.49982341
   7.34162909  3.45371341  3.24982841
   2.68375000  0.00000000  5.36750000
   8.05125000  0.00000000  5.36750000
   5.36750000  2.68375000  0.07449500
   5.36750000  8.05125000 10.66050500
   0.00000000  5.29300500  2.68375000
   0.00000000  5.44199500  8.05125000
   0.00000000  3.33830640  1.09968646
   0.00000000  7.47232860  1.42712146
   0.00000000  3.26267140  9.30787854
   0.00000000  7.39669360  9.63531354
   1.26340396  0.22449250  3.30048890
   1.26340396 10.51050750  7.43451110
   9.47159604  0.22449250  3.30048890
   9.47159604 10.51050750  7.43451110
   3.30048890  1.26340396  0.00921250
   7.43451110  1.26340396  0.00921250
   3.30048890  9.47159604 10.72578750
   7.43451110  9.47159604 10.72578750
   8.66798890  5.35828750  4.10409604
   2.06701110  5.35828750  4.10409604
   8.66798890  5.37671250  6.63090396
   2.06701110  5.37671250  6.63090396
   5.36750000  6.79462146  2.10482860
   5.36750000  6.46718646  8.70580640
   5.36750000  4.26781354  2.02919360
   5.36750000  3.94037854  8.63017140
   6.63090396  8.66798890  5.59199250
   6.63090396  2.06701110  5.14300750
   4.10409604  8.66798890  5.59199250
   4.10409604  2.06701110  5.14300750
 


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


 k-point  1 :   0.1250 0.1250 0.1250  plane waves:   16083
 k-point  2 :   0.3750 0.1250 0.1250  plane waves:   16082
 k-point  3 :   0.1250 0.3750 0.1250  plane waves:   16082
 k-point  4 :   0.3750 0.3750 0.1250  plane waves:   16083
 k-point  5 :   0.1250-0.3750 0.1250  plane waves:   16082
 k-point  6 :   0.3750-0.3750 0.1250  plane waves:   16083
 k-point  7 :   0.1250-0.1250 0.1250  plane waves:   16083
 k-point  8 :   0.3750-0.1250 0.1250  plane waves:   16082
 k-point  9 :   0.1250 0.3750 0.3750  plane waves:   16083
 k-point 10 :   0.3750 0.3750 0.3750  plane waves:   16047
 k-point 11 :   0.1250-0.3750 0.3750  plane waves:   16083
 k-point 12 :   0.3750-0.3750 0.3750  plane waves:   16047

 maximum and minimum number of plane-waves per node :      1380     1307

 maximum number of plane-waves:     16083
 maximum index in each direction: 
   IXMAX=   15   IYMAX=   16   IZMAX=   15
   IXMIN=  -16   IYMIN=  -16   IZMIN=  -16

 NGX is ok and might be reduce to  64
 WARNING: aliasing errors must be expected set NGY to  66 to avoid them
 NGZ is ok and might be reduce to  64
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings

 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    60588. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :       8225. kBytes
   fftplans  :       4360. kBytes
   grid      :       3110. kBytes
   one-center:         77. kBytes
   wavefun   :      14816. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 31   NGY = 31   NGZ = 31
  (NGX  =128   NGY  =128   NGZ  =128)
  gives a total of  29791 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         2661 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.165
 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    0.0025


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


    POTLOK:  cpu time    0.0400: real time    0.0386
    SETDIJ:  cpu time    0.0400: real time    0.0392
     EDDAV:  cpu time    9.3206: real time    9.3474
       DOS:  cpu time    0.0040: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    9.4046: real time    9.4314

 eigenvalue-minimisations  : 10312
 total energy-change (2. order) : 0.1063404E+05  (-0.1777825E+05)
 number of electron     708.0000000 magnetization 
 augmentation part      708.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5077.39912387
  Ewald energy   TEWEN  =    -63297.98859926
  -Hartree energ DENC   =    -35550.54539476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3416.68053459
  PAW double counting   =     74674.74662798   -93125.37054927
  entropy T*S    EENTRO =        -0.00520006
  eigenvalues    EBANDS =      1560.64470046
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     10634.04082789 eV

  energy without entropy =    10634.04602795  energy(sigma->0) =    10634.04212791


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




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


     EDDAV:  cpu time    9.5526: real time    9.5940
       DOS:  cpu time    0.0040: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    9.5566: real time    9.6025

 eigenvalue-minimisations  : 10176
 total energy-change (2. order) :-0.8211663E+04  (-0.7809841E+04)
 number of electron     708.0000000 magnetization 
 augmentation part      708.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5077.39912387
  Ewald energy   TEWEN  =    -63297.98859926
  -Hartree energ DENC   =    -35550.54539476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3416.68053459
  PAW double counting   =     74674.74662798   -93125.37054927
  entropy T*S    EENTRO =        -0.01501659
  eigenvalues    EBANDS =     -6651.00888198
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      2422.37742892 eV

  energy without entropy =     2422.39244551  energy(sigma->0) =     2422.38118307


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




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


     EDDAV:  cpu time    9.2246: real time    9.2484
       DOS:  cpu time    0.0000: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    9.2246: real time    9.2556

 eigenvalue-minimisations  : 10280
 total energy-change (2. order) :-0.2253811E+04  (-0.2140391E+04)
 number of electron     708.0000000 magnetization 
 augmentation part      708.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5077.39912387
  Ewald energy   TEWEN  =    -63297.98859926
  -Hartree energ DENC   =    -35550.54539476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3416.68053459
  PAW double counting   =     74674.74662798   -93125.37054927
  entropy T*S    EENTRO =        -0.01012545
  eigenvalues    EBANDS =     -8904.82525655
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       168.56594549 eV

  energy without entropy =      168.57607094  energy(sigma->0) =      168.56847686


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




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


     EDDAV:  cpu time    9.8686: real time    9.8998
       DOS:  cpu time    0.0040: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    9.8766: real time    9.9069

 eigenvalue-minimisations  : 11544
 total energy-change (2. order) :-0.3600791E+03  (-0.3421512E+03)
 number of electron     708.0000000 magnetization 
 augmentation part      708.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5077.39912387
  Ewald energy   TEWEN  =    -63297.98859926
  -Hartree energ DENC   =    -35550.54539476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3416.68053459
  PAW double counting   =     74674.74662798   -93125.37054927
  entropy T*S    EENTRO =         0.00303220
  eigenvalues    EBANDS =     -9264.91752224
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.51316255 eV

  energy without entropy =     -191.51619475  energy(sigma->0) =     -191.51392060


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




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


     EDDAV:  cpu time   10.0566: real time   10.0836
       DOS:  cpu time    0.0040: real time    0.0040
    CHARGE:  cpu time    0.2800: real time    0.2809
    MIXING:  cpu time    0.0040: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time   10.3446: real time   10.3756

 eigenvalue-minimisations  : 11864
 total energy-change (2. order) :-0.2593311E+02  (-0.2545452E+02)
 number of electron     708.0000007 magnetization 
 augmentation part      377.7653184 magnetization 

 Broyden mixing:
  rms(total) = 0.13058E+01    rms(broyden)= 0.13049E+01
  rms(prec ) = 0.18108E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5077.39912387
  Ewald energy   TEWEN  =    -63297.98859926
  -Hartree energ DENC   =    -35550.54539476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3416.68053459
  PAW double counting   =     74674.74662798   -93125.37054927
  entropy T*S    EENTRO =         0.01038972
  eigenvalues    EBANDS =     -9290.85799276
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -217.44627554 eV

  energy without entropy =     -217.45666526  energy(sigma->0) =     -217.44887297


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




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


    POTLOK:  cpu time    0.0360: real time    0.0373
    SETDIJ:  cpu time    0.0360: real time    0.0375
     EDDAV:  cpu time   12.9048: real time   12.9383
       DOS:  cpu time    0.0040: real time    0.0035
    CHARGE:  cpu time    0.2760: real time    0.2803
    MIXING:  cpu time    0.0040: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time   13.2608: real time   13.3018

 eigenvalue-minimisations  : 16776
 total energy-change (2. order) : 0.2213143E+01  (-0.2012672E+01)
 number of electron     708.0000007 magnetization 
 augmentation part      377.0724415 magnetization 

 Broyden mixing:
  rms(total) = 0.69149E+00    rms(broyden)= 0.69143E+00
  rms(prec ) = 0.91170E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9760
  1.9760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5077.39912387
  Ewald energy   TEWEN  =    -63297.98859926
  -Hartree energ DENC   =    -35491.49230220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3410.49104526
  PAW double counting   =     75910.93819607   -94402.33750049
  entropy T*S    EENTRO =         0.01131029
  eigenvalues    EBANDS =     -9300.73399008
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.23313219 eV

  energy without entropy =     -215.24444248  energy(sigma->0) =     -215.23595976


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




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


    POTLOK:  cpu time    0.0360: real time    0.0368
    SETDIJ:  cpu time    0.0400: real time    0.0386
     EDDAV:  cpu time   10.4327: real time   10.4644
       DOS:  cpu time    0.0040: real time    0.0030
    CHARGE:  cpu time    0.2760: real time    0.2768
    MIXING:  cpu time    0.0000: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time   10.7887: real time   10.8258

 eigenvalue-minimisations  : 12352
 total energy-change (2. order) : 0.7049232E+00  (-0.5142115E+00)
 number of electron     708.0000007 magnetization 
 augmentation part      377.2064953 magnetization 

 Broyden mixing:
  rms(total) = 0.18160E+00    rms(broyden)= 0.18156E+00
  rms(prec ) = 0.24068E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6861
  1.1520  2.2201

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5077.39912387
  Ewald energy   TEWEN  =    -63297.98859926
  -Hartree energ DENC   =    -35438.34104044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3405.14966773
  PAW double counting   =     77209.94116966   -95756.46789818
  entropy T*S    EENTRO =         0.01451614
  eigenvalues    EBANDS =     -9292.71473282
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -214.52820896 eV

  energy without entropy =     -214.54272510  energy(sigma->0) =     -214.53183799


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




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


    POTLOK:  cpu time    0.0360: real time    0.0370
    SETDIJ:  cpu time    0.0360: real time    0.0375
     EDDAV:  cpu time   10.3846: real time   10.4111
       DOS:  cpu time    0.0040: real time    0.0039
    CHARGE:  cpu time    0.2760: real time    0.2799
    MIXING:  cpu time    0.0040: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time   10.7447: real time   10.7737

 eigenvalue-minimisations  : 12536
 total energy-change (2. order) :-0.3075570E-01  (-0.8781017E-01)
 number of electron     708.0000007 magnetization 
 augmentation part      377.1161389 magnetization 

 Broyden mixing:
  rms(total) = 0.62625E-01    rms(broyden)= 0.62607E-01
  rms(prec ) = 0.86978E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6151
  2.4005  1.0148  1.4300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5077.39912387
  Ewald energy   TEWEN  =    -63297.98859926
  -Hartree energ DENC   =    -35429.26751256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3404.33419392
  PAW double counting   =     77555.17709782   -96136.22495564
  entropy T*S    EENTRO =         0.01451910
  eigenvalues    EBANDS =     -9266.48241624
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -214.55896466 eV

  energy without entropy =     -214.57348375  energy(sigma->0) =     -214.56259443


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




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


    POTLOK:  cpu time    0.0360: real time    0.0369
    SETDIJ:  cpu time    0.0400: real time    0.0386
     EDDAV:  cpu time   11.2727: real time   11.3733
       DOS:  cpu time    0.0040: real time    0.0038
    CHARGE:  cpu time    0.2760: real time    0.2779
    MIXING:  cpu time    0.0000: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time   11.6287: real time   11.7365

 eigenvalue-minimisations  : 14016
 total energy-change (2. order) :-0.1127573E-01  (-0.1253711E-01)
 number of electron     708.0000007 magnetization 
 augmentation part      377.1180422 magnetization 

 Broyden mixing:
  rms(total) = 0.31232E-01    rms(broyden)= 0.31227E-01
  rms(prec ) = 0.42569E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6484
  2.5437  1.9222  1.0639  1.0639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5077.39912387
  Ewald energy   TEWEN  =    -63297.98859926
  -Hartree energ DENC   =    -35425.01140994
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3404.07963519
  PAW double counting   =     77616.63601413   -96203.26270814
  entropy T*S    EENTRO =         0.01446704
  eigenvalues    EBANDS =     -9264.91634762
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -214.57024039 eV

  energy without entropy =     -214.58470742  energy(sigma->0) =     -214.57385714


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




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


    POTLOK:  cpu time    0.0360: real time    0.0371
    SETDIJ:  cpu time    0.0360: real time    0.0384
     EDDAV:  cpu time   11.4687: real time   11.5004
       DOS:  cpu time    0.0040: real time    0.0041
    CHARGE:  cpu time    0.2800: real time    0.2781
    MIXING:  cpu time    0.0000: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   11.8287: real time   11.8636

 eigenvalue-minimisations  : 14344
 total energy-change (2. order) :-0.4425113E-02  (-0.2267124E-02)
 number of electron     708.0000007 magnetization 
 augmentation part      377.1115819 magnetization 

 Broyden mixing:
  rms(total) = 0.10345E-01    rms(broyden)= 0.10340E-01
  rms(prec ) = 0.14444E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6227
  2.7230  2.1381  1.1639  1.1639  0.9247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5077.39912387
  Ewald energy   TEWEN  =    -63297.98859926
  -Hartree energ DENC   =    -35424.03875749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3404.05514570
  PAW double counting   =     77615.66361089   -96204.73230116
  entropy T*S    EENTRO =         0.01433707
  eigenvalues    EBANDS =     -9263.42680947
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -214.57466550 eV

  energy without entropy =     -214.58900257  energy(sigma->0) =     -214.57824977


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




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


    POTLOK:  cpu time    0.0360: real time    0.0370
    SETDIJ:  cpu time    0.0400: real time    0.0391
     EDDAV:  cpu time    9.9726: real time    9.9986
       DOS:  cpu time    0.0040: real time    0.0042
    CHARGE:  cpu time    0.2760: real time    0.2779
    MIXING:  cpu time    0.0040: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time   10.3326: real time   10.3641

 eigenvalue-minimisations  : 11728
 total energy-change (2. order) :-0.1530249E-02  (-0.7708960E-03)
 number of electron     708.0000007 magnetization 
 augmentation part      377.1126085 magnetization 

 Broyden mixing:
  rms(total) = 0.53267E-02    rms(broyden)= 0.53186E-02
  rms(prec ) = 0.74900E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6098
  2.7317  2.2176  1.4704  0.9803  1.1294  1.1294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5077.39912387
  Ewald energy   TEWEN  =    -63297.98859926
  -Hartree energ DENC   =    -35424.79925218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3404.06884152
  PAW double counting   =     77612.24711041   -96201.86773403
  entropy T*S    EENTRO =         0.01430874
  eigenvalues    EBANDS =     -9262.12957917
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -214.57619575 eV

  energy without entropy =     -214.59050449  energy(sigma->0) =     -214.57977293


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




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


    POTLOK:  cpu time    0.0360: real time    0.0367
    SETDIJ:  cpu time    0.0400: real time    0.0376
     EDDAV:  cpu time   10.5807: real time   10.6118
       DOS:  cpu time    0.0040: real time    0.0038
    CHARGE:  cpu time    0.2800: real time    0.2790
    MIXING:  cpu time    0.0000: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time   10.9407: real time   10.9734

 eigenvalue-minimisations  : 12816
 total energy-change (2. order) :-0.2273863E-03  (-0.1228334E-03)
 number of electron     708.0000007 magnetization 
 augmentation part      377.1140839 magnetization 

 Broyden mixing:
  rms(total) = 0.21363E-02    rms(broyden)= 0.21179E-02
  rms(prec ) = 0.29747E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6181
  2.9185  2.4771  1.8822  1.1147  1.1147  0.9097  0.9097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5077.39912387
  Ewald energy   TEWEN  =    -63297.98859926
  -Hartree energ DENC   =    -35425.85639603
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3404.08861708
  PAW double counting   =     77606.77543331   -96196.00221404
  entropy T*S    EENTRO =         0.01432927
  eigenvalues    EBANDS =     -9261.48630167
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -214.57642313 eV

  energy without entropy =     -214.59075240  energy(sigma->0) =     -214.58000545


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




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


    POTLOK:  cpu time    0.0360: real time    0.0368
    SETDIJ:  cpu time    0.0400: real time    0.0380
     EDDAV:  cpu time   10.2166: real time   10.2447
       DOS:  cpu time    0.0000: real time    0.0036
    CHARGE:  cpu time    0.2760: real time    0.2791
    MIXING:  cpu time    0.0040: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   10.5767: real time   10.6080

 eigenvalue-minimisations  : 12056
 total energy-change (2. order) :-0.8538808E-04  (-0.4255730E-04)
 number of electron     708.0000007 magnetization 
 augmentation part      377.1146434 magnetization 

 Broyden mixing:
  rms(total) = 0.92244E-03    rms(broyden)= 0.87953E-03
  rms(prec ) = 0.12415E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6489
  3.2223  2.4642  1.7402  1.7402  1.0966  1.0966  0.9154  0.9154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5077.39912387
  Ewald energy   TEWEN  =    -63297.98859926
  -Hartree energ DENC   =    -35426.35716094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3404.10045540
  PAW double counting   =     77604.18213172   -96193.25001362
  entropy T*S    EENTRO =         0.01433229
  eigenvalues    EBANDS =     -9261.15636232
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -214.57650852 eV

  energy without entropy =     -214.59084081  energy(sigma->0) =     -214.58009159


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




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


    POTLOK:  cpu time    0.0360: real time    0.0371
    SETDIJ:  cpu time    0.0360: real time    0.0376
     EDDAV:  cpu time   10.8567: real time   10.8841
       DOS:  cpu time    0.0040: real time    0.0038
    CHARGE:  cpu time    0.2760: real time    0.2778
    MIXING:  cpu time    0.0000: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   11.2087: real time   11.2456

 eigenvalue-minimisations  : 13280
 total energy-change (2. order) :-0.1024769E-04  (-0.4472722E-05)
 number of electron     708.0000007 magnetization 
 augmentation part      377.1143742 magnetization 

 Broyden mixing:
  rms(total) = 0.46024E-03    rms(broyden)= 0.36722E-03
  rms(prec ) = 0.49268E-03
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6424
  3.2526  2.5254  2.0416  1.8005  1.1420  1.1420  0.9907  0.9907  0.8964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5077.39912387
  Ewald energy   TEWEN  =    -63297.98859926
  -Hartree energ DENC   =    -35426.43955026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3404.10434722
  PAW double counting   =     77603.57269729   -96192.58145210
  entropy T*S    EENTRO =         0.01432253
  eigenvalues    EBANDS =     -9261.13699240
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -214.57651877 eV

  energy without entropy =     -214.59084130  energy(sigma->0) =     -214.58009940


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




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


    POTLOK:  cpu time    0.0400: real time    0.0368
    SETDIJ:  cpu time    0.0360: real time    0.0382
     EDDAV:  cpu time   10.0446: real time   10.0728
       DOS:  cpu time    0.0040: real time    0.0042
    CHARGE:  cpu time    0.2800: real time    0.2799
    MIXING:  cpu time    0.0040: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   10.4087: real time   10.4378

 eigenvalue-minimisations  : 11864
 total energy-change (2. order) :-0.3494628E-05  (-0.2085639E-05)
 number of electron     708.0000007 magnetization 
 augmentation part      377.1144264 magnetization 

 Broyden mixing:
  rms(total) = 0.34357E-03    rms(broyden)= 0.20271E-03
  rms(prec ) = 0.25486E-03
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6117
  3.3559  2.5935  2.0860  1.5246  1.5246  1.1256  1.1256  0.9017  0.9397  0.9397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5077.39912387
  Ewald energy   TEWEN  =    -63297.98859926
  -Hartree energ DENC   =    -35426.49603803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3404.10548762
  PAW double counting   =     77603.64925381   -96192.61662615
  entropy T*S    EENTRO =         0.01432216
  eigenvalues    EBANDS =     -9261.12303064
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -214.57652226 eV

  energy without entropy =     -214.59084443  energy(sigma->0) =     -214.58010281


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




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


    POTLOK:  cpu time    0.0360: real time    0.0366
    SETDIJ:  cpu time    0.0360: real time    0.0380
     EDDAV:  cpu time   11.2527: real time   11.2837
       DOS:  cpu time    0.0040: real time    0.0037
    CHARGE:  cpu time    0.2800: real time    0.2809
    MIXING:  cpu time    0.0040: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   11.6127: real time   11.6484

 eigenvalue-minimisations  : 13968
 total energy-change (2. order) :-0.2869201E-06  (-0.1037523E-06)
 number of electron     708.0000007 magnetization 
 augmentation part      377.1143803 magnetization 

 Broyden mixing:
  rms(total) = 0.28887E-03    rms(broyden)= 0.80771E-04
  rms(prec ) = 0.10693E-03
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6597
  3.5532  2.5993  2.2076  2.2076  1.3939  1.3939  1.0955  1.0955  0.9130  0.9130
  0.8842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5077.39912387
  Ewald energy   TEWEN  =    -63297.98859926
  -Hartree energ DENC   =    -35426.51886275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3404.10608126
  PAW double counting   =     77603.66749177   -96192.63651634
  entropy T*S    EENTRO =         0.01432220
  eigenvalues    EBANDS =     -9261.09914763
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -214.57652255 eV

  energy without entropy =     -214.59084475  energy(sigma->0) =     -214.58010310


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




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


    POTLOK:  cpu time    0.0360: real time    0.0367
    SETDIJ:  cpu time    0.0400: real time    0.0387
     EDDAV:  cpu time   10.6087: real time   10.6413
       DOS:  cpu time    0.0040: real time    0.0040
    CHARGE:  cpu time    0.2800: real time    0.2794
    MIXING:  cpu time    0.0040: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time   10.9727: real time   11.0078

 eigenvalue-minimisations  : 12832
 total energy-change (2. order) :-0.4275207E-06  (-0.5265180E-07)
 number of electron     708.0000007 magnetization 
 augmentation part      377.1143479 magnetization 

 Broyden mixing:
  rms(total) = 0.28111E-03    rms(broyden)= 0.45866E-04
  rms(prec ) = 0.57639E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6206
  3.5439  2.7350  2.4119  1.6572  1.6572  1.2493  1.1738  1.1738  0.8945  0.9405
  1.0049  1.0049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5077.39912387
  Ewald energy   TEWEN  =    -63297.98859926
  -Hartree energ DENC   =    -35426.51902953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3404.10619561
  PAW double counting   =     77603.72865073   -96192.70321041
  entropy T*S    EENTRO =         0.01432163
  eigenvalues    EBANDS =     -9261.09355996
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -214.57652298 eV

  energy without entropy =     -214.59084461  energy(sigma->0) =     -214.58010339


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




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


    POTLOK:  cpu time    0.0400: real time    0.0376
    SETDIJ:  cpu time    0.0360: real time    0.0376
     EDDAV:  cpu time   10.6847: real time   10.7140
       DOS:  cpu time    0.0040: real time    0.0041
    CHARGE:  cpu time    0.2800: real time    0.2803
    MIXING:  cpu time    0.0000: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   11.0447: real time   11.0771

 eigenvalue-minimisations  : 12760
 total energy-change (2. order) :-0.7815834E-07  (-0.3089686E-07)
 number of electron     708.0000007 magnetization 
 augmentation part      377.1143370 magnetization 

 Broyden mixing:
  rms(total) = 0.27787E-03    rms(broyden)= 0.17114E-04
  rms(prec ) = 0.22764E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6243
  3.5631  2.7369  2.4408  1.7613  1.7613  1.5033  1.2424  1.2424  0.8714  1.0123
  1.0123  0.9840  0.9840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5077.39912387
  Ewald energy   TEWEN  =    -63297.98859926
  -Hartree energ DENC   =    -35426.51790269
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3404.10608681
  PAW double counting   =     77603.74882487   -96192.72189927
  entropy T*S    EENTRO =         0.01432173
  eigenvalues    EBANDS =     -9261.09606346
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -214.57652306 eV

  energy without entropy =     -214.59084479  energy(sigma->0) =     -214.58010349


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




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


    POTLOK:  cpu time    0.0400: real time    0.0369
    SETDIJ:  cpu time    0.0360: real time    0.0383
     EDDAV:  cpu time    9.3806: real time    9.4065
       DOS:  cpu time    0.0040: real time    0.0039
    CHARGE:  cpu time    0.2800: real time    0.2802
    MIXING:  cpu time    0.0040: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    9.7446: real time    9.7726

 eigenvalue-minimisations  : 10640
 total energy-change (2. order) :-0.1931039E-07  (-0.8435749E-08)
 number of electron     708.0000007 magnetization 
 augmentation part      377.1143390 magnetization 

 Broyden mixing:
  rms(total) = 0.27747E-03    rms(broyden)= 0.82790E-05
  rms(prec ) = 0.10830E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6494
  3.5921  2.8883  2.4111  2.4111  1.8743  1.4321  1.4321  1.1282  1.1282  0.8777
  0.9769  0.9769  0.9812  0.9812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5077.39912387
  Ewald energy   TEWEN  =    -63297.98859926
  -Hartree energ DENC   =    -35426.51676948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3404.10601000
  PAW double counting   =     77603.75372201   -96192.72594547
  entropy T*S    EENTRO =         0.01432181
  eigenvalues    EBANDS =     -9261.09797090
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -214.57652308 eV

  energy without entropy =     -214.59084489  energy(sigma->0) =     -214.58010353


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




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


    POTLOK:  cpu time    0.0360: real time    0.0365
    SETDIJ:  cpu time    0.0400: real time    0.0387
     EDDAV:  cpu time    8.8246: real time    8.9133
       DOS:  cpu time    0.0040: real time    0.0035
    CHARGE:  cpu time    0.2800: real time    0.2806
    MIXING:  cpu time    0.0040: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    9.1886: real time    9.2788

 eigenvalue-minimisations  :  9616
 total energy-change (2. order) :-0.1551234E-07  (-0.5209766E-09)
 number of electron     708.0000007 magnetization 
 augmentation part      377.1143397 magnetization 

 Broyden mixing:
  rms(total) = 0.27736E-03    rms(broyden)= 0.31378E-05
  rms(prec ) = 0.42360E-05
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6307
  3.6346  2.9300  2.4011  2.4011  1.6766  1.5678  1.5678  1.1403  1.1403  1.0326
  1.0326  1.1162  0.8756  0.9718  0.9718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5077.39912387
  Ewald energy   TEWEN  =    -63297.98859926
  -Hartree energ DENC   =    -35426.51617395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3404.10597598
  PAW double counting   =     77603.75729126   -96192.72943841
  entropy T*S    EENTRO =         0.01432183
  eigenvalues    EBANDS =     -9261.09860876
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -214.57652309 eV

  energy without entropy =     -214.59084492  energy(sigma->0) =     -214.58010355


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




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


    POTLOK:  cpu time    0.0360: real time    0.0367
    SETDIJ:  cpu time    0.0400: real time    0.0380
     EDDAV:  cpu time    7.5925: real time    7.6137
       DOS:  cpu time    0.0040: real time    0.0037
    CHARGE:  cpu time    0.2760: real time    0.2791
    MIXING:  cpu time    0.0040: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time    7.9525: real time    7.9770

 eigenvalue-minimisations  :  7416
 total energy-change (2. order) :-0.6650225E-08  (-0.4680970E-09)
 number of electron     708.0000007 magnetization 
 augmentation part      377.1143357 magnetization 

 Broyden mixing:
  rms(total) = 0.27735E-03    rms(broyden)= 0.20382E-05
  rms(prec ) = 0.26357E-05
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5892
  3.6361  3.0033  2.4743  2.0630  2.0630  1.5299  1.5299  1.2411  1.2411  1.0841
  1.0841  0.9275  0.8875  0.8875  0.8873  0.8873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5077.39912387
  Ewald energy   TEWEN  =    -63297.98859926
  -Hartree energ DENC   =    -35426.51605704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3404.10598057
  PAW double counting   =     77603.75780563   -96192.73032633
  entropy T*S    EENTRO =         0.01432180
  eigenvalues    EBANDS =     -9261.09835668
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -214.57652310 eV

  energy without entropy =     -214.59084490  energy(sigma->0) =     -214.58010355


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




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


    POTLOK:  cpu time    0.0360: real time    0.0368
    SETDIJ:  cpu time    0.0400: real time    0.0378
     EDDAV:  cpu time    7.1804: real time    7.1995
       DOS:  cpu time    0.0040: real time    0.0043
    CHARGE:  cpu time    0.2800: real time    0.2803
    MIXING:  cpu time    0.0000: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    7.5405: real time    7.5640

 eigenvalue-minimisations  :  6672
 total energy-change (2. order) :-0.2110028E-08  (-0.1568206E-09)
 number of electron     708.0000007 magnetization 
 augmentation part      377.1143360 magnetization 

 Broyden mixing:
  rms(total) = 0.27735E-03    rms(broyden)= 0.14288E-05
  rms(prec ) = 0.16937E-05
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6216
  3.6215  3.0614  2.5303  2.5303  2.4402  1.4857  1.4857  1.3931  1.3931  1.1063
  1.1063  0.9678  0.9678  1.0075  0.9360  0.8765  0.6578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5077.39912387
  Ewald energy   TEWEN  =    -63297.98859926
  -Hartree energ DENC   =    -35426.51594153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3404.10597582
  PAW double counting   =     77603.75833336   -96192.73079152
  entropy T*S    EENTRO =         0.01432179
  eigenvalues    EBANDS =     -9261.09852997
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -214.57652310 eV

  energy without entropy =     -214.59084489  energy(sigma->0) =     -214.58010355


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




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


    POTLOK:  cpu time    0.0360: real time    0.0363
    SETDIJ:  cpu time    0.0400: real time    0.0380
     EDDAV:  cpu time    6.7684: real time    6.7860
       DOS:  cpu time    0.0000: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    6.8444: real time    6.8676

 eigenvalue-minimisations  :  5920
 total energy-change (2. order) : 0.9895302E-09  (-0.8691264E-11)
 number of electron     708.0000007 magnetization 
 augmentation part      377.1143360 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      5077.39912387
  Ewald energy   TEWEN  =    -63297.98859926
  -Hartree energ DENC   =    -35426.51586504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3404.10597155
  PAW double counting   =     77603.75824831   -96192.73067252
  entropy T*S    EENTRO =         0.01432180
  eigenvalues    EBANDS =     -9261.09863615
  atomic energy  EATOM  =    117878.47958434
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -214.57652310 eV

  energy without entropy =     -214.59084490  energy(sigma->0) =     -214.58010355


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




 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 -36.7600       2 -36.7600       3 -37.6753       4 -37.6753       5 -36.9968
       6 -36.9968       7 -36.9968       8 -36.9968       9 -29.7156      10 -29.8091
      11 -29.8091      12 -29.7156      13 -29.8091      14 -29.7156      15 -29.8091
      16 -29.7156      17 -29.7156      18 -29.8091      19 -29.8091      20 -29.7156
      21 -29.8091      22 -29.7156      23 -29.8091      24 -29.7156      25 -31.4037
      26 -31.4037      27 -31.5149      28 -31.5149      29 -31.5149      30 -31.5149
      31 -31.1317      32 -31.2080      33 -31.2080      34 -31.1317      35 -31.0264
      36 -31.0264      37 -31.0264      38 -31.0264      39 -31.0353      40 -31.0353
      41 -31.0353      42 -31.0353      43 -31.0353      44 -31.0353      45 -31.0353
      46 -31.0353      47 -31.2080      48 -31.1317      49 -31.1317      50 -31.2080
      51 -31.0264      52 -31.0264      53 -31.0264      54 -31.0264
 
 
 
 E-fermi :   3.7661     XC(G=0): -10.1443     alpha+bet : -9.7131


 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -25.2932      2.00000
      2     -25.2918      2.00000
      3     -24.7324      2.00000
      4     -24.7318      2.00000
      5     -24.7316      2.00000
      6     -24.7311      2.00000
      7     -24.4721      2.00000
      8     -24.4721      2.00000
      9     -21.4708      2.00000
     10     -21.4708      2.00000
     11     -21.4695      2.00000
     12     -21.4695      2.00000
     13     -21.4594      2.00000
     14     -21.4594      2.00000
     15     -21.4565      2.00000
     16     -21.4565      2.00000
     17     -21.4496      2.00000
     18     -21.4495      2.00000
     19     -21.4475      2.00000
     20     -21.4475      2.00000
     21     -21.4166      2.00000
     22     -21.4166      2.00000
     23     -21.4150      2.00000
     24     -21.4150      2.00000
     25     -21.4144      2.00000
     26     -21.4144      2.00000
     27     -21.4139      2.00000
     28     -21.4139      2.00000
     29     -21.3480      2.00000
     30     -21.3457      2.00000
     31     -21.3434      2.00000
     32     -21.3428      2.00000
     33     -21.3416      2.00000
     34     -21.3398      2.00000
     35     -21.3105      2.00000
     36     -21.3093      2.00000
     37     -21.2996      2.00000
     38     -21.2964      2.00000
     39     -21.2164      2.00000
     40     -21.2164      2.00000
     41     -21.2114      2.00000
     42     -21.2113      2.00000
     43     -21.1452      2.00000
     44     -21.1451      2.00000
     45     -21.1390      2.00000
     46     -21.1390      2.00000
     47     -21.1286      2.00000
     48     -21.1284      2.00000
     49     -21.1278      2.00000
     50     -21.1277      2.00000
     51     -21.1013      2.00000
     52     -21.1013      2.00000
     53     -21.1002      2.00000
     54     -21.1002      2.00000
     55     -21.0903      2.00000
     56     -21.0901      2.00000
     57     -21.0896      2.00000
     58     -21.0894      2.00000
     59     -21.0682      2.00000
     60     -21.0681      2.00000
     61     -21.0646      2.00000
     62     -21.0646      2.00000
     63     -21.0542      2.00000
     64     -21.0541      2.00000
     65     -21.0529      2.00000
     66     -21.0528      2.00000
     67     -21.0528      2.00000
     68     -21.0489      2.00000
     69     -21.0489      2.00000
     70     -21.0465      2.00000
     71     -21.0310      2.00000
     72     -21.0308      2.00000
     73     -21.0307      2.00000
     74     -21.0305      2.00000
     75     -21.0289      2.00000
     76     -21.0289      2.00000
     77     -21.0278      2.00000
     78     -21.0278      2.00000
     79     -21.0185      2.00000
     80     -21.0184      2.00000
     81     -21.0171      2.00000
     82     -21.0170      2.00000
     83     -20.9999      2.00000
     84     -20.9992      2.00000
     85     -20.9971      2.00000
     86     -20.9948      2.00000
     87     -20.9944      2.00000
     88     -20.9931      2.00000
     89     -20.9926      2.00000
     90     -20.9901      2.00000
     91     -20.9896      2.00000
     92     -20.9839      2.00000
     93     -20.9737      2.00000
     94     -20.9727      2.00000
     95     -20.9725      2.00000
     96     -20.9713      2.00000
     97     -20.9712      2.00000
     98     -20.9703      2.00000
     99     -20.9644      2.00000
    100     -20.9638      2.00000
    101     -20.9630      2.00000
    102     -20.9601      2.00000
    103     -20.9377      2.00000
    104     -20.9377      2.00000
    105     -20.9372      2.00000
    106     -20.9364      2.00000
    107     -20.9364      2.00000
    108     -20.9361      2.00000
    109     -20.9360      2.00000
    110     -20.9312      2.00000
    111     -20.9291      2.00000
    112     -20.9280      2.00000
    113     -20.9280      2.00000
    114     -20.9273      2.00000
    115     -20.9273      2.00000
    116     -20.9269      2.00000
    117     -20.9258      2.00000
    118     -20.9254      2.00000
    119     -20.9253      2.00000
    120     -20.9252      2.00000
    121     -20.9243      2.00000
    122     -20.9231      2.00000
    123     -20.9230      2.00000
    124     -20.9225      2.00000
    125     -20.9191      2.00000
    126     -20.9178      2.00000
    127     -20.9171      2.00000
    128     -20.9169      2.00000
    129     -20.9155      2.00000
    130     -20.9154      2.00000
    131     -20.9148      2.00000
    132     -20.9137      2.00000
    133     -20.9137      2.00000
    134     -20.9125      2.00000
    135     -20.9125      2.00000
    136     -20.9117      2.00000
    137     -20.9067      2.00000
    138     -20.9064      2.00000
    139     -20.9050      2.00000
    140     -20.9018      2.00000
    141     -20.9017      2.00000
    142     -20.9013      2.00000
    143     -20.9013      2.00000
    144     -20.8996      2.00000
    145     -20.8996      2.00000
    146     -20.8974      2.00000
    147     -20.8926      2.00000
    148     -20.8915      2.00000
    149     -20.8899      2.00000
    150     -20.8871      2.00000
    151     -20.8758      2.00000
    152     -20.8757      2.00000
    153     -20.8746      2.00000
    154     -20.8746      2.00000
    155     -20.8652      2.00000
    156     -20.8647      2.00000
    157     -20.8642      2.00000
    158     -20.8630      2.00000
    159     -11.4720      2.00000
    160     -11.4620      2.00000
    161     -11.4609      2.00000
    162     -11.4542      2.00000
    163     -11.4161      2.00000
    164     -11.4076      2.00000
    165     -11.4048      2.00000
    166     -11.4035      2.00000
    167     -11.3493      2.00000
    168     -11.3452      2.00000
    169     -11.3418      2.00000
    170     -11.3374      2.00000
    171     -11.3250      2.00000
    172     -11.3220      2.00000
    173     -11.3176      2.00000
    174     -11.3144      2.00000
    175     -11.2746      2.00000
    176     -11.2728      2.00000
    177     -11.2693      2.00000
    178     -11.2659      2.00000
    179     -11.2595      2.00000
    180     -11.2569      2.00000
    181     -11.2568      2.00000
    182     -11.2532      2.00000
    183     -11.2491      2.00000
    184     -11.2468      2.00000
    185     -11.2463      2.00000
    186     -11.2441      2.00000
    187     -11.2430      2.00000
    188     -11.2413      2.00000
    189     -11.2397      2.00000
    190     -11.2378      2.00000
    191     -11.2331      2.00000
    192     -11.2320      2.00000
    193     -11.2301      2.00000
    194     -11.2289      2.00000
    195     -11.2179      2.00000
    196     -11.2152      2.00000
    197     -11.2133      2.00000
    198     -11.2111      2.00000
    199     -11.1683      2.00000
    200     -11.1671      2.00000
    201     -11.1657      2.00000
    202     -11.1650      2.00000
    203     -11.1630      2.00000
    204     -11.1611      2.00000
    205     -11.1488      2.00000
    206     -11.1486      2.00000
    207     -11.1370      2.00000
    208     -11.1337      2.00000
    209     -11.1312      2.00000
    210     -11.1303      2.00000
    211     -11.1255      2.00000
    212     -11.1247      2.00000
    213     -11.1135      2.00000
    214     -11.1128      2.00000
    215     -11.1038      2.00000
    216     -11.1029      2.00000
    217     -11.0992      2.00000
    218     -11.0940      2.00000
    219     -11.0913      2.00000
    220     -11.0897      2.00000
    221     -11.0883      2.00000
    222     -11.0868      2.00000
    223     -11.0585      2.00000
    224     -11.0519      2.00000
    225     -11.0312      2.00000
    226     -11.0232      2.00000
    227     -10.9943      2.00000
    228     -10.9938      2.00000
    229     -10.9898      2.00000
    230     -10.9843      2.00000
    231     -10.9786      2.00000
    232     -10.9781      2.00000
    233     -10.9769      2.00000
    234     -10.9751      2.00000
    235     -10.9154      2.00000
    236     -10.9071      2.00000
    237     -10.9005      2.00000
    238     -10.8984      2.00000
    239     -10.7098      2.00000
    240     -10.6597      2.00000
    241     -10.6249      2.00000
    242     -10.6002      2.00000
    243     -10.5795      2.00000
    244     -10.5684      2.00000
    245     -10.4124      2.00000
    246     -10.4044      2.00000
    247     -10.3877      2.00000
    248     -10.3719      2.00000
    249     -10.2918      2.00000
    250     -10.2526      2.00000
    251     -10.2328      2.00000
    252     -10.2312      2.00000
    253     -10.2266      2.00000
    254     -10.1801      2.00000
    255     -10.1162      2.00000
    256     -10.0894      2.00000
    257      -9.9930      2.00000
    258      -9.9924      2.00000
    259      -9.9724      2.00000
    260      -9.9567      2.00000
    261      -9.9346      2.00000
    262      -9.9158      2.00000
    263      -8.1939      2.00000
    264      -7.4327      2.00000
    265      -7.3891      2.00000
    266      -7.2631      2.00000
    267      -7.0250      2.00000
    268      -6.9960      2.00000
    269      -6.7715      2.00000
    270      -6.5429      2.00000
    271      -6.4799      2.00000
    272      -6.3579      2.00000
    273      -6.3287      2.00000
    274      -6.2777      2.00000
    275      -6.2041      2.00000
    276      -5.9503      2.00000
    277      -5.9484      2.00000
    278      -5.4787      2.00000
    279      -5.4009      2.00000
    280      -5.2114      2.00000
    281      -4.9192      2.00000
    282      -4.8926      2.00000
    283      -4.7744      2.00000
    284      -4.7459      2.00000
    285      -4.5720      2.00000
    286      -4.5198      2.00000
    287      -4.3698      2.00000
    288      -3.8574      2.00000
    289      -3.8296      2.00000
    290      -3.7042      2.00000
    291      -3.5329      2.00000
    292      -3.4622      2.00000
    293      -3.4341      2.00000
    294      -2.4844      2.00000
    295      -2.3020      2.00000
    296      -2.2651      2.00000
    297      -2.1140      2.00000
    298      -1.8608      2.00000
    299      -1.6544      2.00000
    300      -1.5775      2.00000
    301      -1.5563      2.00000
    302      -1.4590      2.00000
    303      -1.4136      2.00000
    304      -1.3558      2.00000
    305      -1.3422      2.00000
    306      -1.2988      2.00000
    307      -1.2862      2.00000
    308      -1.1382      2.00000
    309      -0.2837      2.00000
    310      -0.1526      2.00000
    311      -0.0368      2.00000
    312      -0.0178      2.00000
    313       0.0057      2.00000
    314       0.1893      2.00000
    315       0.3394      2.00000
    316       0.3559      2.00000
    317       0.4525      2.00000
    318       0.4655      2.00000
    319       0.5294      2.00000
    320       0.6157      2.00000
    321       0.7287      2.00000
    322       0.8588      2.00000
    323       0.8778      2.00000
    324       0.8819      2.00000
    325       0.9223      2.00000
    326       1.0921      2.00000
    327       1.1436      2.00000
    328       1.1937      2.00000
    329       1.2400      2.00000
    330       1.3227      2.00000
    331       1.4375      2.00000
    332       1.4719      2.00000
    333       1.4902      2.00000
    334       1.5519      2.00000
    335       1.6040      2.00000
    336       1.6825      2.00000
    337       1.7606      2.00000
    338       1.8702      2.00000
    339       1.9144      2.00000
    340       2.1061      2.00000
    341       2.1368      2.00000
    342       2.2201      2.00000
    343       2.2932      2.00000
    344       2.3045      2.00000
    345       2.3942      2.00000
    346       2.4490      2.00000
    347       2.5078      2.00000
    348       2.7160      2.00000
    349       2.8965      2.00000
    350       2.9334      2.00000
    351       2.9494      2.00000
    352       3.0572      1.99997
    353       3.1725      1.99931
    354       3.7574      1.09172
    355       3.8045      0.60461
    356       3.8433      0.27046
    357       4.1351      0.00742
    358       4.1728      0.00986
    359       4.2677      0.00405
    360       4.3049      0.00215
    361       4.3714      0.00053
    362       4.3820      0.00041
    363       4.5234      0.00001
    364       4.5814      0.00000
    365       4.6771      0.00000
    366       4.7709      0.00000
    367       4.8367      0.00000
    368       4.8945      0.00000
    369       4.9633      0.00000
    370       5.0292      0.00000
    371       5.0527      0.00000
    372       5.1475      0.00000
    373       5.2035      0.00000
    374       5.3225      0.00000
    375       5.3926      0.00000
    376       5.3933      0.00000
    377       5.4969      0.00000
    378       5.5052      0.00000
    379       5.5804      0.00000
    380       5.6322      0.00000
    381       5.7264      0.00000
    382       5.7830      0.00000
    383       5.7926      0.00000
    384       5.8381      0.00000
    385       5.9046      0.00000
    386       5.9448      0.00000
    387       6.0319      0.00000
    388       6.0618      0.00000
    389       6.0906      0.00000
    390       6.1397      0.00000
    391       6.1928      0.00000
    392       6.2960      0.00000
    393       6.3263      0.00000
    394       6.4268      0.00000
    395       6.4887      0.00000
    396       6.5519      0.00000
    397       6.5886      0.00000
    398       6.5989      0.00000
    399       6.6275      0.00000
    400       6.6990      0.00000
    401       6.7189      0.00000
    402       6.8228      0.00000
    403       6.8530      0.00000
    404       6.8799      0.00000
    405       6.9383      0.00000
    406       7.0618      0.00000
    407       7.0872      0.00000
    408       7.2482      0.00000
    409       7.2549      0.00000
    410       7.3278      0.00000
    411       7.3755      0.00000
    412       7.3772      0.00000
    413       7.4920      0.00000
    414       7.4956      0.00000
    415       7.6167      0.00000
    416       7.6424      0.00000
    417       7.7134      0.00000
    418       7.7546      0.00000
    419       7.8029      0.00000
    420       7.8878      0.00000
    421       7.9129      0.00000
    422       7.9855      0.00000
    423       8.0666      0.00000
    424       8.1215      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -25.2928      2.00000
      2     -25.2922      2.00000
      3     -24.7322      2.00000
      4     -24.7319      2.00000
      5     -24.7316      2.00000
      6     -24.7313      2.00000
      7     -24.4721      2.00000
      8     -24.4721      2.00000
      9     -21.4708      2.00000
     10     -21.4708      2.00000
     11     -21.4695      2.00000
     12     -21.4695      2.00000
     13     -21.4594      2.00000
     14     -21.4594      2.00000
     15     -21.4565      2.00000
     16     -21.4565      2.00000
     17     -21.4496      2.00000
     18     -21.4495      2.00000
     19     -21.4475      2.00000
     20     -21.4475      2.00000
     21     -21.4166      2.00000
     22     -21.4166      2.00000
     23     -21.4150      2.00000
     24     -21.4150      2.00000
     25     -21.4144      2.00000
     26     -21.4144      2.00000
     27     -21.4139      2.00000
     28     -21.4139      2.00000
     29     -21.3467      2.00000
     30     -21.3450      2.00000
     31     -21.3448      2.00000
     32     -21.3440      2.00000
     33     -21.3407      2.00000
     34     -21.3401      2.00000
     35     -21.3102      2.00000
     36     -21.3096      2.00000
     37     -21.2986      2.00000
     38     -21.2973      2.00000
     39     -21.2164      2.00000
     40     -21.2164      2.00000
     41     -21.2114      2.00000
     42     -21.2113      2.00000
     43     -21.1452      2.00000
     44     -21.1451      2.00000
     45     -21.1390      2.00000
     46     -21.1390      2.00000
     47     -21.1285      2.00000
     48     -21.1284      2.00000
     49     -21.1278      2.00000
     50     -21.1277      2.00000
     51     -21.1013      2.00000
     52     -21.1013      2.00000
     53     -21.1002      2.00000
     54     -21.1002      2.00000
     55     -21.0902      2.00000
     56     -21.0902      2.00000
     57     -21.0896      2.00000
     58     -21.0895      2.00000
     59     -21.0681      2.00000
     60     -21.0681      2.00000
     61     -21.0646      2.00000
     62     -21.0646      2.00000
     63     -21.0542      2.00000
     64     -21.0541      2.00000
     65     -21.0528      2.00000
     66     -21.0528      2.00000
     67     -21.0510      2.00000
     68     -21.0489      2.00000
     69     -21.0489      2.00000
     70     -21.0483      2.00000
     71     -21.0309      2.00000
     72     -21.0308      2.00000
     73     -21.0307      2.00000
     74     -21.0306      2.00000
     75     -21.0289      2.00000
     76     -21.0289      2.00000
     77     -21.0278      2.00000
     78     -21.0278      2.00000
     79     -21.0184      2.00000
     80     -21.0184      2.00000
     81     -21.0171      2.00000
     82     -21.0170      2.00000
     83     -20.9998      2.00000
     84     -20.9995      2.00000
     85     -20.9947      2.00000
     86     -20.9945      2.00000
     87     -20.9930      2.00000
     88     -20.9929      2.00000
     89     -20.9911      2.00000
     90     -20.9896      2.00000
     91     -20.9896      2.00000
     92     -20.9813      2.00000
     93     -20.9803      2.00000
     94     -20.9750      2.00000
     95     -20.9726      2.00000
     96     -20.9725      2.00000
     97     -20.9712      2.00000
     98     -20.9712      2.00000
     99     -20.9643      2.00000
    100     -20.9636      2.00000
    101     -20.9634      2.00000
    102     -20.9632      2.00000
    103     -20.9377      2.00000
    104     -20.9376      2.00000
    105     -20.9364      2.00000
    106     -20.9364      2.00000
    107     -20.9361      2.00000
    108     -20.9361      2.00000
    109     -20.9318      2.00000
    110     -20.9317      2.00000
    111     -20.9304      2.00000
    112     -20.9287      2.00000
    113     -20.9280      2.00000
    114     -20.9279      2.00000
    115     -20.9269      2.00000
    116     -20.9265      2.00000
    117     -20.9253      2.00000
    118     -20.9253      2.00000
    119     -20.9249      2.00000
    120     -20.9234      2.00000
    121     -20.9231      2.00000
    122     -20.9231      2.00000
    123     -20.9230      2.00000
    124     -20.9217      2.00000
    125     -20.9193      2.00000
    126     -20.9191      2.00000
    127     -20.9169      2.00000
    128     -20.9168      2.00000
    129     -20.9154      2.00000
    130     -20.9154      2.00000
    131     -20.9137      2.00000
    132     -20.9137      2.00000
    133     -20.9133      2.00000
    134     -20.9125      2.00000
    135     -20.9125      2.00000
    136     -20.9120      2.00000
    137     -20.9070      2.00000
    138     -20.9070      2.00000
    139     -20.9027      2.00000
    140     -20.9018      2.00000
    141     -20.9017      2.00000
    142     -20.9013      2.00000
    143     -20.9013      2.00000
    144     -20.8997      2.00000
    145     -20.8996      2.00000
    146     -20.8996      2.00000
    147     -20.8919      2.00000
    148     -20.8907      2.00000
    149     -20.8907      2.00000
    150     -20.8889      2.00000
    151     -20.8758      2.00000
    152     -20.8758      2.00000
    153     -20.8746      2.00000
    154     -20.8746      2.00000
    155     -20.8646      2.00000
    156     -20.8646      2.00000
    157     -20.8644      2.00000
    158     -20.8637      2.00000
    159     -11.4672      2.00000
    160     -11.4618      2.00000
    161     -11.4613      2.00000
    162     -11.4598      2.00000
    163     -11.4134      2.00000
    164     -11.4099      2.00000
    165     -11.4049      2.00000
    166     -11.4044      2.00000
    167     -11.3506      2.00000
    168     -11.3476      2.00000
    169     -11.3467      2.00000
    170     -11.3433      2.00000
    171     -11.3206      2.00000
    172     -11.3178      2.00000
    173     -11.3175      2.00000
    174     -11.3147      2.00000
    175     -11.2720      2.00000
    176     -11.2701      2.00000
    177     -11.2681      2.00000
    178     -11.2663      2.00000
    179     -11.2612      2.00000
    180     -11.2580      2.00000
    181     -11.2556      2.00000
    182     -11.2541      2.00000
    183     -11.2509      2.00000
    184     -11.2481      2.00000
    185     -11.2454      2.00000
    186     -11.2435      2.00000
    187     -11.2405      2.00000
    188     -11.2404      2.00000
    189     -11.2357      2.00000
    190     -11.2333      2.00000
    191     -11.2315      2.00000
    192     -11.2312      2.00000
    193     -11.2280      2.00000
    194     -11.2272      2.00000
    195     -11.2203      2.00000
    196     -11.2196      2.00000
    197     -11.2174      2.00000
    198     -11.2162      2.00000
    199     -11.1669      2.00000
    200     -11.1656      2.00000
    201     -11.1648      2.00000
    202     -11.1637      2.00000
    203     -11.1607      2.00000
    204     -11.1606      2.00000
    205     -11.1544      2.00000
    206     -11.1544      2.00000
    207     -11.1347      2.00000
    208     -11.1322      2.00000
    209     -11.1317      2.00000
    210     -11.1307      2.00000
    211     -11.1210      2.00000
    212     -11.1210      2.00000
    213     -11.1163      2.00000
    214     -11.1158      2.00000
    215     -11.1000      2.00000
    216     -11.0981      2.00000
    217     -11.0963      2.00000
    218     -11.0950      2.00000
    219     -11.0923      2.00000
    220     -11.0922      2.00000
    221     -11.0913      2.00000
    222     -11.0899      2.00000
    223     -11.0485      2.00000
    224     -11.0459      2.00000
    225     -11.0374      2.00000
    226     -11.0339      2.00000
    227     -10.9895      2.00000
    228     -10.9884      2.00000
    229     -10.9867      2.00000
    230     -10.9835      2.00000
    231     -10.9824      2.00000
    232     -10.9805      2.00000
    233     -10.9804      2.00000
    234     -10.9786      2.00000
    235     -10.9113      2.00000
    236     -10.9072      2.00000
    237     -10.9014      2.00000
    238     -10.9011      2.00000
    239     -10.6732      2.00000
    240     -10.6434      2.00000
    241     -10.6187      2.00000
    242     -10.6155      2.00000
    243     -10.6118      2.00000
    244     -10.5930      2.00000
    245     -10.4030      2.00000
    246     -10.4013      2.00000
    247     -10.3867      2.00000
    248     -10.3794      2.00000
    249     -10.2887      2.00000
    250     -10.2730      2.00000
    251     -10.2359      2.00000
    252     -10.2357      2.00000
    253     -10.1871      2.00000
    254     -10.1451      2.00000
    255     -10.1350      2.00000
    256     -10.1104      2.00000
    257      -9.9929      2.00000
    258      -9.9928      2.00000
    259      -9.9766      2.00000
    260      -9.9647      2.00000
    261      -9.9288      2.00000
    262      -9.9213      2.00000
    263      -8.0181      2.00000
    264      -7.7179      2.00000
    265      -7.2911      2.00000
    266      -7.2020      2.00000
    267      -7.1397      2.00000
    268      -7.0615      2.00000
    269      -6.6971      2.00000
    270      -6.6658      2.00000
    271      -6.5154      2.00000
    272      -6.4316      2.00000
    273      -6.2446      2.00000
    274      -6.2306      2.00000
    275      -6.1357      2.00000
    276      -5.9788      2.00000
    277      -5.6304      2.00000
    278      -5.3853      2.00000
    279      -5.2626      2.00000
    280      -5.2054      2.00000
    281      -5.0584      2.00000
    282      -5.0100      2.00000
    283      -4.7762      2.00000
    284      -4.7128      2.00000
    285      -4.5928      2.00000
    286      -4.5644      2.00000
    287      -4.5159      2.00000
    288      -4.1615      2.00000
    289      -3.9550      2.00000
    290      -3.8365      2.00000
    291      -3.3760      2.00000
    292      -3.2125      2.00000
    293      -3.1794      2.00000
    294      -2.8571      2.00000
    295      -2.2114      2.00000
    296      -2.1818      2.00000
    297      -1.9983      2.00000
    298      -1.9370      2.00000
    299      -1.6127      2.00000
    300      -1.5420      2.00000
    301      -1.4594      2.00000
    302      -1.4327      2.00000
    303      -1.3703      2.00000
    304      -1.3652      2.00000
    305      -1.3216      2.00000
    306      -1.3052      2.00000
    307      -1.2216      2.00000
    308      -1.1411      2.00000
    309      -0.3600      2.00000
    310      -0.2315      2.00000
    311      -0.1259      2.00000
    312      -0.0768      2.00000
    313       0.0463      2.00000
    314       0.1213      2.00000
    315       0.2948      2.00000
    316       0.3030      2.00000
    317       0.5140      2.00000
    318       0.5847      2.00000
    319       0.6005      2.00000
    320       0.6313      2.00000
    321       0.7728      2.00000
    322       0.8284      2.00000
    323       0.9659      2.00000
    324       0.9792      2.00000
    325       1.0433      2.00000
    326       1.0750      2.00000
    327       1.1123      2.00000
    328       1.1540      2.00000
    329       1.2071      2.00000
    330       1.2482      2.00000
    331       1.4333      2.00000
    332       1.4798      2.00000
    333       1.5362      2.00000
    334       1.6188      2.00000
    335       1.6358      2.00000
    336       1.7425      2.00000
    337       1.8673      2.00000
    338       1.8901      2.00000
    339       1.9226      2.00000
    340       2.0615      2.00000
    341       2.1013      2.00000
    342       2.1205      2.00000
    343       2.1956      2.00000
    344       2.2154      2.00000
    345       2.3444      2.00000
    346       2.4760      2.00000
    347       2.5569      2.00000
    348       2.6383      2.00000
    349       2.6875      2.00000
    350       2.7724      2.00000
    351       2.8959      2.00000
    352       3.0173      1.99999
    353       3.1667      1.99939
    354       3.4120      1.99566
    355       3.9103     -0.05250
    356       3.9433     -0.09934
    357       3.9837     -0.09373
    358       4.1858      0.00954
    359       4.2378      0.00612
    360       4.3050      0.00215
    361       4.3463      0.00093
    362       4.4351      0.00010
    363       4.5233      0.00001
    364       4.5316      0.00001
    365       4.6669      0.00000
    366       4.7819      0.00000
    367       4.8471      0.00000
    368       4.8792      0.00000
    369       4.9009      0.00000
    370       4.9786      0.00000
    371       5.0977      0.00000
    372       5.2153      0.00000
    373       5.2432      0.00000
    374       5.3330      0.00000
    375       5.4040      0.00000
    376       5.4738      0.00000
    377       5.5645      0.00000
    378       5.5890      0.00000
    379       5.6558      0.00000
    380       5.6614      0.00000
    381       5.7818      0.00000
    382       5.8125      0.00000
    383       5.8345      0.00000
    384       5.8551      0.00000
    385       5.9424      0.00000
    386       6.0022      0.00000
    387       6.0500      0.00000
    388       6.1221      0.00000
    389       6.1363      0.00000
    390       6.2846      0.00000
    391       6.3543      0.00000
    392       6.3562      0.00000
    393       6.3976      0.00000
    394       6.4006      0.00000
    395       6.4332      0.00000
    396       6.5047      0.00000
    397       6.5710      0.00000
    398       6.5733      0.00000
    399       6.7038      0.00000
    400       6.7441      0.00000
    401       6.7499      0.00000
    402       6.8255      0.00000
    403       6.8805      0.00000
    404       6.8873      0.00000
    405       7.0655      0.00000
    406       7.0710      0.00000
    407       7.1380      0.00000
    408       7.2232      0.00000
    409       7.2549      0.00000
    410       7.3050      0.00000
    411       7.3286      0.00000
    412       7.3626      0.00000
    413       7.4694      0.00000
    414       7.4900      0.00000
    415       7.5273      0.00000
    416       7.5957      0.00000
    417       7.6572      0.00000
    418       7.7008      0.00000
    419       7.7157      0.00000
    420       7.9084      0.00000
    421       7.9102      0.00000
    422       7.9250      0.00000
    423       7.9892      0.00000
    424       8.0881      0.00000

 k-point     3 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -25.2932      2.00000
      2     -25.2918      2.00000
      3     -24.7323      2.00000
      4     -24.7319      2.00000
      5     -24.7315      2.00000
      6     -24.7312      2.00000
      7     -24.4721      2.00000
      8     -24.4721      2.00000
      9     -21.4712      2.00000
     10     -21.4708      2.00000
     11     -21.4695      2.00000
     12     -21.4689      2.00000
     13     -21.4594      2.00000
     14     -21.4591      2.00000
     15     -21.4571      2.00000
     16     -21.4565      2.00000
     17     -21.4496      2.00000
     18     -21.4495      2.00000
     19     -21.4475      2.00000
     20     -21.4475      2.00000
     21     -21.4166      2.00000
     22     -21.4158      2.00000
     23     -21.4150      2.00000
     24     -21.4149      2.00000
     25     -21.4147      2.00000
     26     -21.4145      2.00000
     27     -21.4144      2.00000
     28     -21.4139      2.00000
     29     -21.3480      2.00000
     30     -21.3457      2.00000
     31     -21.3434      2.00000
     32     -21.3427      2.00000
     33     -21.3416      2.00000
     34     -21.3398      2.00000
     35     -21.3105      2.00000
     36     -21.3093      2.00000
     37     -21.2996      2.00000
     38     -21.2964      2.00000
     39     -21.2164      2.00000
     40     -21.2163      2.00000
     41     -21.2114      2.00000
     42     -21.2113      2.00000
     43     -21.1452      2.00000
     44     -21.1446      2.00000
     45     -21.1391      2.00000
     46     -21.1389      2.00000
     47     -21.1286      2.00000
     48     -21.1284      2.00000
     49     -21.1278      2.00000
     50     -21.1277      2.00000
     51     -21.1013      2.00000
     52     -21.1012      2.00000
     53     -21.1002      2.00000
     54     -21.1002      2.00000
     55     -21.0905      2.00000
     56     -21.0903      2.00000
     57     -21.0895      2.00000
     58     -21.0894      2.00000
     59     -21.0682      2.00000
     60     -21.0681      2.00000
     61     -21.0649      2.00000
     62     -21.0646      2.00000
     63     -21.0542      2.00000
     64     -21.0541      2.00000
     65     -21.0534      2.00000
     66     -21.0529      2.00000
     67     -21.0527      2.00000
     68     -21.0490      2.00000
     69     -21.0489      2.00000
     70     -21.0465      2.00000
     71     -21.0310      2.00000
     72     -21.0309      2.00000
     73     -21.0307      2.00000
     74     -21.0305      2.00000
     75     -21.0289      2.00000
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    411       7.3955      0.00000
    412       7.4562      0.00000
    413       7.5172      0.00000
    414       7.6217      0.00000
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    418       7.8208      0.00000
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    420       7.9353      0.00000
    421       7.9908      0.00000
    422       8.0261      0.00000
    423       8.0864      0.00000
    424       8.1715      0.00000

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      2     -25.2922      2.00000
      3     -24.7321      2.00000
      4     -24.7319      2.00000
      5     -24.7316      2.00000
      6     -24.7314      2.00000
      7     -24.4721      2.00000
      8     -24.4721      2.00000
      9     -21.4712      2.00000
     10     -21.4708      2.00000
     11     -21.4695      2.00000
     12     -21.4689      2.00000
     13     -21.4594      2.00000
     14     -21.4591      2.00000
     15     -21.4571      2.00000
     16     -21.4565      2.00000
     17     -21.4495      2.00000
     18     -21.4495      2.00000
     19     -21.4475      2.00000
     20     -21.4475      2.00000
     21     -21.4166      2.00000
     22     -21.4158      2.00000
     23     -21.4150      2.00000
     24     -21.4149      2.00000
     25     -21.4147      2.00000
     26     -21.4145      2.00000
     27     -21.4144      2.00000
     28     -21.4139      2.00000
     29     -21.3467      2.00000
     30     -21.3450      2.00000
     31     -21.3448      2.00000
     32     -21.3440      2.00000
     33     -21.3407      2.00000
     34     -21.3401      2.00000
     35     -21.3102      2.00000
     36     -21.3096      2.00000
     37     -21.2986      2.00000
     38     -21.2973      2.00000
     39     -21.2164      2.00000
     40     -21.2163      2.00000
     41     -21.2114      2.00000
     42     -21.2113      2.00000
     43     -21.1453      2.00000
     44     -21.1446      2.00000
     45     -21.1391      2.00000
     46     -21.1389      2.00000
     47     -21.1285      2.00000
     48     -21.1284      2.00000
     49     -21.1278      2.00000
     50     -21.1277      2.00000
     51     -21.1013      2.00000
     52     -21.1012      2.00000
     53     -21.1002      2.00000
     54     -21.1002      2.00000
     55     -21.0905      2.00000
     56     -21.0903      2.00000
     57     -21.0894      2.00000
     58     -21.0894      2.00000
     59     -21.0681      2.00000
     60     -21.0681      2.00000
     61     -21.0649      2.00000
     62     -21.0646      2.00000
     63     -21.0542      2.00000
     64     -21.0541      2.00000
     65     -21.0534      2.00000
     66     -21.0528      2.00000
     67     -21.0510      2.00000
     68     -21.0490      2.00000
     69     -21.0489      2.00000
     70     -21.0483      2.00000
     71     -21.0309      2.00000
     72     -21.0309      2.00000
     73     -21.0306      2.00000
     74     -21.0306      2.00000
     75     -21.0288      2.00000
     76     -21.0288      2.00000
     77     -21.0279      2.00000
     78     -21.0279      2.00000
     79     -21.0189      2.00000
     80     -21.0184      2.00000
     81     -21.0170      2.00000
     82     -21.0168      2.00000
     83     -20.9997      2.00000
     84     -20.9986      2.00000
     85     -20.9956      2.00000
     86     -20.9946      2.00000
     87     -20.9929      2.00000
     88     -20.9920      2.00000
     89     -20.9911      2.00000
     90     -20.9897      2.00000
     91     -20.9894      2.00000
     92     -20.9813      2.00000
     93     -20.9803      2.00000
     94     -20.9749      2.00000
     95     -20.9726      2.00000
     96     -20.9725      2.00000
     97     -20.9712      2.00000
     98     -20.9712      2.00000
     99     -20.9643      2.00000
    100     -20.9636      2.00000
    101     -20.9634      2.00000
    102     -20.9632      2.00000
    103     -20.9377      2.00000
    104     -20.9377      2.00000
    105     -20.9364      2.00000
    106     -20.9364      2.00000
    107     -20.9363      2.00000
    108     -20.9361      2.00000
    109     -20.9319      2.00000
    110     -20.9316      2.00000
    111     -20.9305      2.00000
    112     -20.9286      2.00000
    113     -20.9280      2.00000
    114     -20.9279      2.00000
    115     -20.9268      2.00000
    116     -20.9266      2.00000
    117     -20.9254      2.00000
    118     -20.9253      2.00000
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    120     -20.9235      2.00000
    121     -20.9231      2.00000
    122     -20.9230      2.00000
    123     -20.9229      2.00000
    124     -20.9217      2.00000
    125     -20.9193      2.00000
    126     -20.9191      2.00000
    127     -20.9169      2.00000
    128     -20.9168      2.00000
    129     -20.9155      2.00000
    130     -20.9154      2.00000
    131     -20.9137      2.00000
    132     -20.9137      2.00000
    133     -20.9133      2.00000
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    138     -20.9069      2.00000
    139     -20.9027      2.00000
    140     -20.9018      2.00000
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    142     -20.9013      2.00000
    143     -20.9013      2.00000
    144     -20.8997      2.00000
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    146     -20.8995      2.00000
    147     -20.8919      2.00000
    148     -20.8907      2.00000
    149     -20.8907      2.00000
    150     -20.8889      2.00000
    151     -20.8758      2.00000
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    153     -20.8746      2.00000
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    159     -11.4669      2.00000
    160     -11.4667      2.00000
    161     -11.4581      2.00000
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    164     -11.4098      2.00000
    165     -11.4055      2.00000
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    167     -11.3498      2.00000
    168     -11.3493      2.00000
    169     -11.3447      2.00000
    170     -11.3439      2.00000
    171     -11.3203      2.00000
    172     -11.3180      2.00000
    173     -11.3168      2.00000
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    180     -11.2587      2.00000
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    182     -11.2542      2.00000
    183     -11.2499      2.00000
    184     -11.2485      2.00000
    185     -11.2477      2.00000
    186     -11.2455      2.00000
    187     -11.2376      2.00000
    188     -11.2371      2.00000
    189     -11.2359      2.00000
    190     -11.2346      2.00000
    191     -11.2325      2.00000
    192     -11.2323      2.00000
    193     -11.2285      2.00000
    194     -11.2276      2.00000
    195     -11.2202      2.00000
    196     -11.2192      2.00000
    197     -11.2176      2.00000
    198     -11.2160      2.00000
    199     -11.1674      2.00000
    200     -11.1654      2.00000
    201     -11.1646      2.00000
    202     -11.1633      2.00000
    203     -11.1607      2.00000
    204     -11.1600      2.00000
    205     -11.1548      2.00000
    206     -11.1540      2.00000
    207     -11.1339      2.00000
    208     -11.1326      2.00000
    209     -11.1316      2.00000
    210     -11.1306      2.00000
    211     -11.1216      2.00000
    212     -11.1210      2.00000
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    214     -11.1161      2.00000
    215     -11.0993      2.00000
    216     -11.0988      2.00000
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    218     -11.0938      2.00000
    219     -11.0927      2.00000
    220     -11.0925      2.00000
    221     -11.0908      2.00000
    222     -11.0899      2.00000
    223     -11.0486      2.00000
    224     -11.0481      2.00000
    225     -11.0344      2.00000
    226     -11.0340      2.00000
    227     -10.9898      2.00000
    228     -10.9884      2.00000
    229     -10.9864      2.00000
    230     -10.9839      2.00000
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    232     -10.9807      2.00000
    233     -10.9804      2.00000
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    236     -10.9073      2.00000
    237     -10.9018      2.00000
    238     -10.9010      2.00000
    239     -10.6754      2.00000
    240     -10.6411      2.00000
    241     -10.6185      2.00000
    242     -10.6170      2.00000
    243     -10.6110      2.00000
    244     -10.5932      2.00000
    245     -10.4043      2.00000
    246     -10.3902      2.00000
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    248     -10.3799      2.00000
    249     -10.3122      2.00000
    250     -10.2888      2.00000
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    255     -10.1253      2.00000
    256     -10.1178      2.00000
    257      -9.9945      2.00000
    258      -9.9917      2.00000
    259      -9.9731      2.00000
    260      -9.9724      2.00000
    261      -9.9281      2.00000
    262      -9.9268      2.00000
    263      -7.8607      2.00000
    264      -7.5942      2.00000
    265      -7.5526      2.00000
    266      -7.3327      2.00000
    267      -7.1124      2.00000
    268      -7.0762      2.00000
    269      -6.8139      2.00000
    270      -6.7697      2.00000
    271      -6.4186      2.00000
    272      -6.3581      2.00000
    273      -6.2379      2.00000
    274      -6.1033      2.00000
    275      -6.0439      2.00000
    276      -5.8747      2.00000
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    278      -5.4099      2.00000
    279      -5.3089      2.00000
    280      -5.2628      2.00000
    281      -5.1035      2.00000
    282      -4.9412      2.00000
    283      -4.8804      2.00000
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    290      -3.8245      2.00000
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    294      -2.7931      2.00000
    295      -2.1631      2.00000
    296      -2.1028      2.00000
    297      -1.9414      2.00000
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    299      -1.6935      2.00000
    300      -1.6151      2.00000
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    302      -1.4845      2.00000
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    304      -1.3426      2.00000
    305      -1.3108      2.00000
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    308      -1.2021      2.00000
    309      -0.4105      2.00000
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    311      -0.1775      2.00000
    312      -0.0729      2.00000
    313      -0.0041      2.00000
    314       0.0671      2.00000
    315       0.4021      2.00000
    316       0.4758      2.00000
    317       0.5509      2.00000
    318       0.5698      2.00000
    319       0.7523      2.00000
    320       0.7919      2.00000
    321       0.8759      2.00000
    322       0.8907      2.00000
    323       0.9420      2.00000
    324       0.9853      2.00000
    325       1.1227      2.00000
    326       1.1466      2.00000
    327       1.1513      2.00000
    328       1.2234      2.00000
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    330       1.3523      2.00000
    331       1.4444      2.00000
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    333       1.5784      2.00000
    334       1.5864      2.00000
    335       1.6763      2.00000
    336       1.7562      2.00000
    337       1.8131      2.00000
    338       1.8611      2.00000
    339       1.9568      2.00000
    340       2.0407      2.00000
    341       2.1050      2.00000
    342       2.1170      2.00000
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    344       2.2576      2.00000
    345       2.3247      2.00000
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    349       2.5871      2.00000
    350       2.6739      2.00000
    351       2.7786      2.00000
    352       2.9385      2.00000
    353       2.9784      2.00000
    354       3.1242      1.99979
    355       3.9564     -0.10322
    356       3.9970     -0.08355
    357       4.0563     -0.02930
    358       4.0916     -0.00628
    359       4.1957      0.00907
    360       4.3378      0.00112
    361       4.3719      0.00052
    362       4.3839      0.00039
    363       4.4090      0.00021
    364       4.5049      0.00001
    365       4.5574      0.00000
    366       4.6490      0.00000
    367       4.6876      0.00000
    368       4.7800      0.00000
    369       4.8860      0.00000
    370       4.9229      0.00000
    371       5.0142      0.00000
    372       5.0391      0.00000
    373       5.1350      0.00000
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    375       5.3247      0.00000
    376       5.4166      0.00000
    377       5.4800      0.00000
    378       5.5094      0.00000
    379       5.5796      0.00000
    380       5.6896      0.00000
    381       5.7334      0.00000
    382       5.7841      0.00000
    383       5.8655      0.00000
    384       5.9459      0.00000
    385       6.0335      0.00000
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    395       6.5438      0.00000
    396       6.5984      0.00000
    397       6.6582      0.00000
    398       6.7380      0.00000
    399       6.7878      0.00000
    400       6.8049      0.00000
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    424       8.1641      0.00000

 k-point     7 :       0.1250   -0.1250    0.1250
  band No.  band energies     occupation 
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      2     -25.2918      2.00000
      3     -24.7324      2.00000
      4     -24.7319      2.00000
      5     -24.7316      2.00000
      6     -24.7311      2.00000
      7     -24.4721      2.00000
      8     -24.4721      2.00000
      9     -21.4708      2.00000
     10     -21.4708      2.00000
     11     -21.4695      2.00000
     12     -21.4695      2.00000
     13     -21.4594      2.00000
     14     -21.4594      2.00000
     15     -21.4565      2.00000
     16     -21.4565      2.00000
     17     -21.4496      2.00000
     18     -21.4495      2.00000
     19     -21.4475      2.00000
     20     -21.4475      2.00000
     21     -21.4166      2.00000
     22     -21.4166      2.00000
     23     -21.4150      2.00000
     24     -21.4150      2.00000
     25     -21.4144      2.00000
     26     -21.4144      2.00000
     27     -21.4139      2.00000
     28     -21.4139      2.00000
     29     -21.3480      2.00000
     30     -21.3457      2.00000
     31     -21.3434      2.00000
     32     -21.3428      2.00000
     33     -21.3416      2.00000
     34     -21.3398      2.00000
     35     -21.3105      2.00000
     36     -21.3093      2.00000
     37     -21.2996      2.00000
     38     -21.2964      2.00000
     39     -21.2164      2.00000
     40     -21.2164      2.00000
     41     -21.2114      2.00000
     42     -21.2113      2.00000
     43     -21.1452      2.00000
     44     -21.1451      2.00000
     45     -21.1390      2.00000
     46     -21.1390      2.00000
     47     -21.1286      2.00000
     48     -21.1284      2.00000
     49     -21.1278      2.00000
     50     -21.1277      2.00000
     51     -21.1013      2.00000
     52     -21.1013      2.00000
     53     -21.1002      2.00000
     54     -21.1002      2.00000
     55     -21.0903      2.00000
     56     -21.0902      2.00000
     57     -21.0895      2.00000
     58     -21.0894      2.00000
     59     -21.0682      2.00000
     60     -21.0681      2.00000
     61     -21.0646      2.00000
     62     -21.0646      2.00000
     63     -21.0542      2.00000
     64     -21.0541      2.00000
     65     -21.0530      2.00000
     66     -21.0529      2.00000
     67     -21.0527      2.00000
     68     -21.0489      2.00000
     69     -21.0489      2.00000
     70     -21.0465      2.00000
     71     -21.0310      2.00000
     72     -21.0309      2.00000
     73     -21.0306      2.00000
     74     -21.0306      2.00000
     75     -21.0289      2.00000
     76     -21.0289      2.00000
     77     -21.0278      2.00000
     78     -21.0278      2.00000
     79     -21.0185      2.00000
     80     -21.0184      2.00000
     81     -21.0171      2.00000
     82     -21.0170      2.00000
     83     -21.0000      2.00000
     84     -20.9991      2.00000
     85     -20.9971      2.00000
     86     -20.9947      2.00000
     87     -20.9945      2.00000
     88     -20.9932      2.00000
     89     -20.9924      2.00000
     90     -20.9901      2.00000
     91     -20.9896      2.00000
     92     -20.9839      2.00000
     93     -20.9737      2.00000
     94     -20.9727      2.00000
     95     -20.9726      2.00000
     96     -20.9713      2.00000
     97     -20.9712      2.00000
     98     -20.9703      2.00000
     99     -20.9644      2.00000
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    144     -20.8996      2.00000
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    314       0.1270      2.00000
    315       0.2768      2.00000
    316       0.3258      2.00000
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    318       0.5496      2.00000
    319       0.5642      2.00000
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    321       0.7675      2.00000
    322       0.8116      2.00000
    323       0.8985      2.00000
    324       0.9592      2.00000
    325       1.0031      2.00000
    326       1.0843      2.00000
    327       1.1325      2.00000
    328       1.1872      2.00000
    329       1.2212      2.00000
    330       1.3282      2.00000
    331       1.4576      2.00000
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    333       1.5223      2.00000
    334       1.5977      2.00000
    335       1.6062      2.00000
    336       1.7311      2.00000
    337       1.8422      2.00000
    338       1.9364      2.00000
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    340       2.0901      2.00000
    341       2.1341      2.00000
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    344       2.2779      2.00000
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    352       3.0079      1.99999
    353       3.1882      1.99902
    354       3.4212      1.99834
    355       3.8936     -0.00323
    356       3.9968     -0.08375
    357       4.0594     -0.02684
    358       4.2338      0.00642
    359       4.2787      0.00340
    360       4.3180      0.00167
    361       4.4411      0.00009
    362       4.4787      0.00003
    363       4.4949      0.00002
    364       4.4971      0.00002
    365       4.5525      0.00000
    366       4.6769      0.00000
    367       4.7502      0.00000
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    370       5.0519      0.00000
    371       5.0545      0.00000
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    379       5.6588      0.00000
    380       5.6883      0.00000
    381       5.7150      0.00000
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    383       5.8295      0.00000
    384       5.9055      0.00000
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    421       7.8793      0.00000
    422       7.9561      0.00000
    423       8.0524      0.00000
    424       8.1669      0.00000

 k-point     9 :       0.1250    0.3750    0.3750
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      2     -25.2918      2.00000
      3     -24.7322      2.00000
      4     -24.7320      2.00000
      5     -24.7315      2.00000
      6     -24.7313      2.00000
      7     -24.4721      2.00000
      8     -24.4721      2.00000
      9     -21.4712      2.00000
     10     -21.4711      2.00000
     11     -21.4689      2.00000
     12     -21.4689      2.00000
     13     -21.4591      2.00000
     14     -21.4591      2.00000
     15     -21.4571      2.00000
     16     -21.4571      2.00000
     17     -21.4495      2.00000
     18     -21.4495      2.00000
     19     -21.4476      2.00000
     20     -21.4474      2.00000
     21     -21.4158      2.00000
     22     -21.4158      2.00000
     23     -21.4149      2.00000
     24     -21.4149      2.00000
     25     -21.4147      2.00000
     26     -21.4147      2.00000
     27     -21.4145      2.00000
     28     -21.4145      2.00000
     29     -21.3480      2.00000
     30     -21.3457      2.00000
     31     -21.3434      2.00000
     32     -21.3427      2.00000
     33     -21.3416      2.00000
     34     -21.3398      2.00000
     35     -21.3105      2.00000
     36     -21.3093      2.00000
     37     -21.2996      2.00000
     38     -21.2964      2.00000
     39     -21.2164      2.00000
     40     -21.2164      2.00000
     41     -21.2114      2.00000
     42     -21.2114      2.00000
     43     -21.1448      2.00000
     44     -21.1447      2.00000
     45     -21.1390      2.00000
     46     -21.1390      2.00000
     47     -21.1286      2.00000
     48     -21.1284      2.00000
     49     -21.1278      2.00000
     50     -21.1277      2.00000
     51     -21.1012      2.00000
     52     -21.1012      2.00000
     53     -21.1003      2.00000
     54     -21.1002      2.00000
     55     -21.0906      2.00000
     56     -21.0904      2.00000
     57     -21.0896      2.00000
     58     -21.0894      2.00000
     59     -21.0682      2.00000
     60     -21.0681      2.00000
     61     -21.0649      2.00000
     62     -21.0649      2.00000
     63     -21.0542      2.00000
     64     -21.0541      2.00000
     65     -21.0533      2.00000
     66     -21.0532      2.00000
     67     -21.0529      2.00000
     68     -21.0491      2.00000
     69     -21.0490      2.00000
     70     -21.0464      2.00000
     71     -21.0310      2.00000
     72     -21.0308      2.00000
     73     -21.0308      2.00000
     74     -21.0305      2.00000
     75     -21.0288      2.00000
     76     -21.0287      2.00000
     77     -21.0280      2.00000
     78     -21.0280      2.00000
     79     -21.0190      2.00000
     80     -21.0188      2.00000
     81     -21.0168      2.00000
     82     -21.0168      2.00000
     83     -20.9989      2.00000
     84     -20.9983      2.00000
     85     -20.9973      2.00000
     86     -20.9955      2.00000
     87     -20.9953      2.00000
     88     -20.9921      2.00000
     89     -20.9915      2.00000
     90     -20.9898      2.00000
     91     -20.9895      2.00000
     92     -20.9837      2.00000
     93     -20.9740      2.00000
     94     -20.9727      2.00000
     95     -20.9724      2.00000
     96     -20.9713      2.00000
     97     -20.9712      2.00000
     98     -20.9704      2.00000
     99     -20.9644      2.00000
    100     -20.9638      2.00000
    101     -20.9630      2.00000
    102     -20.9601      2.00000
    103     -20.9379      2.00000
    104     -20.9376      2.00000
    105     -20.9371      2.00000
    106     -20.9364      2.00000
    107     -20.9364      2.00000
    108     -20.9363      2.00000
    109     -20.9363      2.00000
    110     -20.9314      2.00000
    111     -20.9288      2.00000
    112     -20.9283      2.00000
    113     -20.9279      2.00000
    114     -20.9276      2.00000
    115     -20.9272      2.00000
    116     -20.9267      2.00000
    117     -20.9257      2.00000
    118     -20.9255      2.00000
    119     -20.9254      2.00000
    120     -20.9253      2.00000
    121     -20.9241      2.00000
    122     -20.9230      2.00000
    123     -20.9230      2.00000
    124     -20.9226      2.00000
    125     -20.9192      2.00000
    126     -20.9178      2.00000
    127     -20.9171      2.00000
    128     -20.9170      2.00000
    129     -20.9157      2.00000
    130     -20.9155      2.00000
    131     -20.9147      2.00000
    132     -20.9137      2.00000
    133     -20.9137      2.00000
    134     -20.9126      2.00000
    135     -20.9125      2.00000
    136     -20.9116      2.00000
    137     -20.9067      2.00000
    138     -20.9063      2.00000
    139     -20.9049      2.00000
    140     -20.9017      2.00000
    141     -20.9017      2.00000
    142     -20.9013      2.00000
    143     -20.9013      2.00000
    144     -20.8996      2.00000
    145     -20.8996      2.00000
    146     -20.8974      2.00000
    147     -20.8926      2.00000
    148     -20.8915      2.00000
    149     -20.8899      2.00000
    150     -20.8871      2.00000
    151     -20.8757      2.00000
    152     -20.8757      2.00000
    153     -20.8746      2.00000
    154     -20.8746      2.00000
    155     -20.8652      2.00000
    156     -20.8647      2.00000
    157     -20.8642      2.00000
    158     -20.8630      2.00000
    159     -11.4719      2.00000
    160     -11.4622      2.00000
    161     -11.4600      2.00000
    162     -11.4542      2.00000
    163     -11.4157      2.00000
    164     -11.4082      2.00000
    165     -11.4067      2.00000
    166     -11.4029      2.00000
    167     -11.3486      2.00000
    168     -11.3455      2.00000
    169     -11.3408      2.00000
    170     -11.3382      2.00000
    171     -11.3245      2.00000
    172     -11.3216      2.00000
    173     -11.3175      2.00000
    174     -11.3139      2.00000
    175     -11.2745      2.00000
    176     -11.2733      2.00000
    177     -11.2697      2.00000
    178     -11.2657      2.00000
    179     -11.2602      2.00000
    180     -11.2573      2.00000
    181     -11.2570      2.00000
    182     -11.2554      2.00000
    183     -11.2475      2.00000
    184     -11.2474      2.00000
    185     -11.2467      2.00000
    186     -11.2452      2.00000
    187     -11.2448      2.00000
    188     -11.2399      2.00000
    189     -11.2391      2.00000
    190     -11.2379      2.00000
    191     -11.2340      2.00000
    192     -11.2339      2.00000
    193     -11.2313      2.00000
    194     -11.2265      2.00000
    195     -11.2167      2.00000
    196     -11.2147      2.00000
    197     -11.2143      2.00000
    198     -11.2119      2.00000
    199     -11.1685      2.00000
    200     -11.1667      2.00000
    201     -11.1658      2.00000
    202     -11.1643      2.00000
    203     -11.1626      2.00000
    204     -11.1607      2.00000
    205     -11.1492      2.00000
    206     -11.1481      2.00000
    207     -11.1361      2.00000
    208     -11.1336      2.00000
    209     -11.1314      2.00000
    210     -11.1312      2.00000
    211     -11.1255      2.00000
    212     -11.1243      2.00000
    213     -11.1138      2.00000
    214     -11.1134      2.00000
    215     -11.1031      2.00000
    216     -11.1023      2.00000
    217     -11.0984      2.00000
    218     -11.0930      2.00000
    219     -11.0907      2.00000
    220     -11.0891      2.00000
    221     -11.0873      2.00000
    222     -11.0862      2.00000
    223     -11.0588      2.00000
    224     -11.0513      2.00000
    225     -11.0302      2.00000
    226     -11.0231      2.00000
    227     -10.9947      2.00000
    228     -10.9937      2.00000
    229     -10.9894      2.00000
    230     -10.9858      2.00000
    231     -10.9791      2.00000
    232     -10.9779      2.00000
    233     -10.9779      2.00000
    234     -10.9752      2.00000
    235     -10.9161      2.00000
    236     -10.9068      2.00000
    237     -10.9020      2.00000
    238     -10.8976      2.00000
    239     -10.7149      2.00000
    240     -10.6539      2.00000
    241     -10.6231      2.00000
    242     -10.6015      2.00000
    243     -10.5809      2.00000
    244     -10.5689      2.00000
    245     -10.4290      2.00000
    246     -10.3906      2.00000
    247     -10.3726      2.00000
    248     -10.3706      2.00000
    249     -10.2855      2.00000
    250     -10.2547      2.00000
    251     -10.2541      2.00000
    252     -10.2334      2.00000
    253     -10.2170      2.00000
    254     -10.1956      2.00000
    255     -10.1140      2.00000
    256     -10.0921      2.00000
    257      -9.9956      2.00000
    258      -9.9894      2.00000
    259      -9.9706      2.00000
    260      -9.9562      2.00000
    261      -9.9381      2.00000
    262      -9.9161      2.00000
    263      -7.8394      2.00000
    264      -7.5976      2.00000
    265      -7.5683      2.00000
    266      -7.2942      2.00000
    267      -7.2022      2.00000
    268      -7.0254      2.00000
    269      -6.8509      2.00000
    270      -6.7602      2.00000
    271      -6.3812      2.00000
    272      -6.3109      2.00000
    273      -6.2430      2.00000
    274      -6.1161      2.00000
    275      -6.0803      2.00000
    276      -5.9264      2.00000
    277      -5.5985      2.00000
    278      -5.4199      2.00000
    279      -5.3275      2.00000
    280      -5.2972      2.00000
    281      -5.1997      2.00000
    282      -4.9451      2.00000
    283      -4.7907      2.00000
    284      -4.7077      2.00000
    285      -4.5370      2.00000
    286      -4.5225      2.00000
    287      -4.3942      2.00000
    288      -4.1469      2.00000
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    290      -3.7477      2.00000
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    292      -3.1846      2.00000
    293      -2.9893      2.00000
    294      -2.8304      2.00000
    295      -2.2416      2.00000
    296      -2.1683      2.00000
    297      -1.8704      2.00000
    298      -1.8583      2.00000
    299      -1.6989      2.00000
    300      -1.6248      2.00000
    301      -1.6188      2.00000
    302      -1.5332      2.00000
    303      -1.4658      2.00000
    304      -1.3917      2.00000
    305      -1.3142      2.00000
    306      -1.2337      2.00000
    307      -1.2081      2.00000
    308      -1.1868      2.00000
    309      -0.3200      2.00000
    310      -0.3121      2.00000
    311      -0.1567      2.00000
    312      -0.1214      2.00000
    313       0.0033      2.00000
    314       0.0387      2.00000
    315       0.3871      2.00000
    316       0.3957      2.00000
    317       0.5451      2.00000
    318       0.5669      2.00000
    319       0.6894      2.00000
    320       0.8428      2.00000
    321       0.8957      2.00000
    322       0.9031      2.00000
    323       0.9890      2.00000
    324       0.9916      2.00000
    325       1.0906      2.00000
    326       1.1256      2.00000
    327       1.1757      2.00000
    328       1.2032      2.00000
    329       1.3563      2.00000
    330       1.4179      2.00000
    331       1.5089      2.00000
    332       1.5276      2.00000
    333       1.6125      2.00000
    334       1.6416      2.00000
    335       1.6536      2.00000
    336       1.7433      2.00000
    337       1.7940      2.00000
    338       1.8012      2.00000
    339       1.8777      2.00000
    340       1.9532      2.00000
    341       2.0994      2.00000
    342       2.1388      2.00000
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    344       2.2781      2.00000
    345       2.2881      2.00000
    346       2.4355      2.00000
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    348       2.5737      2.00000
    349       2.6680      2.00000
    350       2.7171      2.00000
    351       2.8168      2.00000
    352       3.0031      1.99999
    353       3.0125      1.99999
    354       3.1951      1.99886
    355       3.8441      0.26434
    356       3.8924      0.00080
    357       3.9919     -0.08775
    358       4.0068     -0.07484
    359       4.1230      0.00505
    360       4.2656      0.00418
    361       4.2697      0.00393
    362       4.3300      0.00131
    363       4.4173      0.00017
    364       4.4885      0.00002
    365       4.5194      0.00001
    366       4.5666      0.00000
    367       4.6278      0.00000
    368       4.6452      0.00000
    369       4.8104      0.00000
    370       4.9376      0.00000
    371       5.0327      0.00000
    372       5.1304      0.00000
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    374       5.2682      0.00000
    375       5.3925      0.00000
    376       5.4407      0.00000
    377       5.5198      0.00000
    378       5.5719      0.00000
    379       5.5789      0.00000
    380       5.7320      0.00000
    381       5.7701      0.00000
    382       5.7904      0.00000
    383       5.7915      0.00000
    384       5.8770      0.00000
    385       5.9629      0.00000
    386       6.0590      0.00000
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    389       6.2455      0.00000
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    395       6.4949      0.00000
    396       6.5666      0.00000
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    398       6.7088      0.00000
    399       6.8019      0.00000
    400       6.8884      0.00000
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    422       8.0360      0.00000
    423       8.0624      0.00000
    424       8.1841      0.00000

 k-point    10 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1     -25.2928      2.00000
      2     -25.2922      2.00000
      3     -24.7320      2.00000
      4     -24.7318      2.00000
      5     -24.7317      2.00000
      6     -24.7315      2.00000
      7     -24.4721      2.00000
      8     -24.4721      2.00000
      9     -21.4712      2.00000
     10     -21.4712      2.00000
     11     -21.4689      2.00000
     12     -21.4689      2.00000
     13     -21.4591      2.00000
     14     -21.4591      2.00000
     15     -21.4571      2.00000
     16     -21.4571      2.00000
     17     -21.4495      2.00000
     18     -21.4495      2.00000
     19     -21.4476      2.00000
     20     -21.4475      2.00000
     21     -21.4158      2.00000
     22     -21.4158      2.00000
     23     -21.4149      2.00000
     24     -21.4149      2.00000
     25     -21.4147      2.00000
     26     -21.4147      2.00000
     27     -21.4145      2.00000
     28     -21.4145      2.00000
     29     -21.3467      2.00000
     30     -21.3450      2.00000
     31     -21.3448      2.00000
     32     -21.3439      2.00000
     33     -21.3407      2.00000
     34     -21.3401      2.00000
     35     -21.3102      2.00000
     36     -21.3096      2.00000
     37     -21.2986      2.00000
     38     -21.2973      2.00000
     39     -21.2164      2.00000
     40     -21.2164      2.00000
     41     -21.2114      2.00000
     42     -21.2114      2.00000
     43     -21.1448      2.00000
     44     -21.1447      2.00000
     45     -21.1390      2.00000
     46     -21.1390      2.00000
     47     -21.1285      2.00000
     48     -21.1284      2.00000
     49     -21.1278      2.00000
     50     -21.1277      2.00000
     51     -21.1012      2.00000
     52     -21.1012      2.00000
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    385       5.8725      0.00000
    386       5.9280      0.00000
    387       5.9973      0.00000
    388       6.1005      0.00000
    389       6.1411      0.00000
    390       6.2763      0.00000
    391       6.3289      0.00000
    392       6.3751      0.00000
    393       6.5639      0.00000
    394       6.6051      0.00000
    395       6.6977      0.00000
    396       6.7130      0.00000
    397       6.7785      0.00000
    398       6.8758      0.00000
    399       6.9039      0.00000
    400       6.9615      0.00000
    401       7.0237      0.00000
    402       7.0738      0.00000
    403       7.1287      0.00000
    404       7.1611      0.00000
    405       7.2250      0.00000
    406       7.2923      0.00000
    407       7.3020      0.00000
    408       7.3471      0.00000
    409       7.3684      0.00000
    410       7.4731      0.00000
    411       7.5868      0.00000
    412       7.6039      0.00000
    413       7.6201      0.00000
    414       7.6463      0.00000
    415       7.7061      0.00000
    416       7.7384      0.00000
    417       7.7675      0.00000
    418       7.8768      0.00000
    419       7.9248      0.00000
    420       8.0174      0.00000
    421       8.1071      0.00000
    422       8.1122      0.00000
    423       8.1322      0.00000
    424       8.1436      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
  2.766  -4.636  -0.000   0.000   0.000  -0.000   0.000   0.000
 -4.636  -2.781   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -7.312  -0.000  -0.000   1.194  -0.000  -0.000
  0.000  -0.000  -0.000  -7.312  -0.000  -0.000   1.193  -0.000
  0.000  -0.000  -0.000  -0.000  -7.312  -0.000  -0.000   1.193
 -0.000  -0.000   1.194  -0.000  -0.000   7.434  -0.000  -0.000
  0.000   0.000  -0.000   1.193  -0.000  -0.000   7.434  -0.000
  0.000   0.000  -0.000  -0.000   1.193  -0.000  -0.000   7.434
 -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
  2.089  -0.224   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.003   0.001   0.000  -0.003   0.000   0.004  -0.002
 -0.224   0.559   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.006  -0.004   0.000   0.005   0.000  -0.008   0.006
  0.000   0.000   2.003   0.001   0.000  -0.007  -0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.001   2.004   0.000  -0.001  -0.007   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   2.005   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  -0.007  -0.001   0.000   0.010   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  -0.007   0.000   0.000   0.010   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   0.011   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   0.146   0.000   0.000  -0.003   0.000  -0.272   0.000   0.000
 -0.003   0.006   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.142  -0.000   0.000  -0.001   0.000  -0.266   0.001
  0.001  -0.004   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.098   0.000   0.000   0.000   0.001  -0.202
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.003   0.000   0.000   0.148   0.000   0.006   0.000   0.000
 -0.003   0.005   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.000   0.000   0.094   0.000   0.004  -0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.272   0.000   0.000   0.006   0.000   0.579   0.000   0.000
  0.004  -0.008   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.266   0.001   0.000   0.004   0.000   0.573  -0.003
 -0.002   0.006   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001  -0.202   0.000  -0.001   0.000  -0.003   0.471
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.006   0.000   0.000  -0.274   0.000  -0.011   0.000   0.000
  0.001  -0.005   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.004  -0.001   0.000  -0.197   0.000  -0.011   0.001


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


    CHARGE:  cpu time    0.2640: real time    0.2630
    FORLOC:  cpu time    0.0080: real time    0.0066
    FORNL :  cpu time    6.5564: real time    6.5702
    STRESS:  cpu time    5.9724: real time    5.9845
    FORCOR:  cpu time    0.0400: real time    0.0408
    FORHAR:  cpu time    0.0160: real time    0.0146
    MIXING:  cpu time    0.0000: real time    0.0013
    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  5077.39912  5077.39912  5077.39912
  Ewald  -20915.95617-21191.18790-21191.18790     0.00000  -258.94663     0.00000
  Hartree 11965.40533 11730.55525 11730.55525    -0.00000  -171.04139    -0.00000
  E(xc)   -3951.28926 -3951.41355 -3951.41355    -0.00000    -0.28913     0.00000
  Local    6929.65142  7449.54775  7449.54775     0.00000   433.75520    -0.00000
  n-local  -628.68474  -628.92467  -627.96138    -0.12452    -2.23076     0.66038
  augment -2527.49459 -2528.26038 -2528.26008     0.00000    -0.27109     0.00012
  Kinetic  4089.86150  4082.45115  4080.14036     0.28232    -3.80515     0.63341
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      38.89260    39.49317    39.49317     0.00000    -2.82892     0.00000
  in kB      50.36994    51.14773    51.14773     0.00000    -3.66374     0.00000
  external pressure =       50.89 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      320.00
  volume of cell :     1237.10
      direct lattice vectors                 reciprocal lattice vectors
    10.735000000  0.000000000  0.000000000     0.093153237  0.000000000  0.000000000
     0.000000000 10.735000000  0.000000000     0.000000000  0.093153237  0.000000000
     0.000000000  0.000000000 10.735000000     0.000000000  0.000000000  0.093153237

  length of vectors
    10.735000000 10.735000000 10.735000000     0.093153237  0.093153237  0.093153237


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.141E-13 -.469E-13 0.629E-13   -.888E-14 0.355E-13 -.759E-13   -.689E-24 -.502E-24 -.416E-24   -.544E-13 0.323E-13 -.161E-12
   0.170E-13 0.203E-11 0.154E-11   -.284E-13 -.711E-13 0.675E-13   0.104E-23 -.279E-24 -.913E-24   -.198E-13 -.781E-13 -.748E-13
   -.165E-07 -.207E-11 0.564E-13   0.160E-12 -.391E-13 -.888E-15   -.224E-17 0.787E-19 0.150E-18   0.136E-13 -.168E-12 -.141E-12
   0.165E-07 -.413E-11 -.730E-11   -.206E-12 -.604E-13 0.537E-13   -.506E-18 0.827E-20 -.176E-18   0.106E-12 -.489E-13 0.535E-13
   0.186E-13 0.157E+02 0.301E+03   0.213E-13 -.159E+02 -.301E+03   0.275E-19 0.628E-03 -.235E+01   -.606E-14 -.520E-08 0.174E-05
   -.617E-13 -.157E+02 -.301E+03   0.711E-13 0.159E+02 0.301E+03   0.301E-19 -.628E-03 0.235E+01   -.898E-13 0.520E-08 -.174E-05
   0.368E-13 -.301E+03 -.157E+02   0.426E-13 0.301E+03 0.159E+02   0.184E-20 0.235E+01 -.628E-03   -.261E-13 -.174E-05 0.520E-08
   -.369E-13 0.301E+03 0.157E+02   0.284E-13 -.301E+03 -.159E+02   -.620E-21 -.235E+01 0.628E-03   0.642E-13 0.174E-05 -.520E-08
   -.215E+02 -.168E+02 -.400E+02   0.245E+02 0.193E+02 0.420E+02   -.293E+01 -.260E+01 -.219E+01   0.226E-05 -.303E-05 0.347E-05
   0.438E+02 -.214E+02 0.370E+01   -.464E+02 0.214E+02 -.191E+01   0.223E+01 0.181E+00 -.226E+01   0.163E-05 -.372E-06 0.256E-05
   0.438E+02 0.214E+02 -.370E+01   -.464E+02 -.214E+02 0.191E+01   0.223E+01 -.181E+00 0.226E+01   0.163E-05 0.372E-06 -.256E-05
   -.215E+02 0.168E+02 0.400E+02   0.245E+02 -.193E+02 -.420E+02   -.293E+01 0.260E+01 0.219E+01   0.226E-05 0.303E-05 -.347E-05
   -.438E+02 0.370E+01 -.214E+02   0.464E+02 -.191E+01 0.214E+02   -.223E+01 -.226E+01 0.181E+00   -.163E-05 0.256E-05 -.372E-06
   0.215E+02 0.400E+02 0.168E+02   -.245E+02 -.420E+02 -.193E+02   0.293E+01 0.219E+01 0.260E+01   -.226E-05 -.347E-05 0.303E-05
   -.438E+02 -.370E+01 0.214E+02   0.464E+02 0.191E+01 -.214E+02   -.223E+01 0.226E+01 -.181E+00   -.163E-05 -.256E-05 0.372E-06
   0.215E+02 -.400E+02 -.168E+02   -.245E+02 0.420E+02 0.193E+02   0.293E+01 -.219E+01 -.260E+01   -.226E-05 0.347E-05 -.303E-05
   0.215E+02 0.168E+02 0.400E+02   -.245E+02 -.193E+02 -.420E+02   0.293E+01 0.260E+01 0.219E+01   -.226E-05 0.303E-05 -.347E-05
   -.438E+02 0.214E+02 -.370E+01   0.464E+02 -.214E+02 0.191E+01   -.223E+01 -.181E+00 0.226E+01   -.163E-05 0.372E-06 -.256E-05
   -.438E+02 -.214E+02 0.370E+01   0.464E+02 0.214E+02 -.191E+01   -.223E+01 0.181E+00 -.226E+01   -.163E-05 -.372E-06 0.256E-05
   0.215E+02 -.168E+02 -.400E+02   -.245E+02 0.193E+02 0.420E+02   0.293E+01 -.260E+01 -.219E+01   -.226E-05 -.303E-05 0.347E-05
   0.438E+02 -.370E+01 0.214E+02   -.464E+02 0.191E+01 -.214E+02   0.223E+01 0.226E+01 -.181E+00   0.163E-05 -.256E-05 0.372E-06
   -.215E+02 -.400E+02 -.168E+02   0.245E+02 0.420E+02 0.193E+02   -.293E+01 -.219E+01 -.260E+01   0.226E-05 0.347E-05 -.303E-05
   0.438E+02 0.370E+01 -.214E+02   -.464E+02 -.191E+01 0.214E+02   0.223E+01 -.226E+01 0.181E+00   0.163E-05 0.256E-05 -.372E-06
   -.215E+02 0.400E+02 0.168E+02   0.245E+02 -.420E+02 -.193E+02   -.293E+01 0.219E+01 0.260E+01   0.226E-05 -.347E-05 0.303E-05
   0.168E-05 -.369E-12 0.991E-12   0.682E-12 0.000E+00 0.213E-13   -.326E-17 -.350E-18 -.349E-18   -.267E-12 0.233E-12 -.189E-12
   -.168E-05 -.268E-11 -.308E-11   -.142E-13 0.711E-14 0.782E-13   0.247E-17 -.595E-18 -.600E-18   -.164E-12 -.275E-14 0.323E-12
   0.707E-12 0.181E+02 -.912E+02   -.110E-12 -.191E+02 0.923E+02   -.316E-18 0.114E+01 -.983E+00   -.219E-12 -.399E-05 -.111E-04
   0.727E-12 -.181E+02 0.912E+02   0.870E-13 0.191E+02 -.923E+02   0.348E-18 -.114E+01 0.983E+00   -.422E-13 0.399E-05 0.111E-04
   -.492E-13 0.912E+02 -.181E+02   0.107E-13 -.923E+02 0.191E+02   -.346E-18 0.983E+00 -.114E+01   -.314E-12 0.111E-04 0.399E-05
   0.217E-12 -.912E+02 0.181E+02   -.320E-13 0.923E+02 -.191E+02   0.316E-18 -.983E+00 0.114E+01   -.296E-12 -.111E-04 -.399E-05
   -.354E-13 -.153E+03 0.383E+02   0.639E-13 0.147E+03 -.361E+02   -.147E-17 0.548E+01 -.224E+01   -.380E-12 0.514E-06 -.662E-05
   0.136E-12 0.125E+03 0.746E+02   -.639E-13 -.122E+03 -.733E+02   -.317E-17 -.284E+01 -.249E+01   -.512E-12 0.120E-05 0.900E-06
   0.946E-14 -.125E+03 -.746E+02   -.355E-14 0.122E+03 0.733E+02   0.331E-17 0.284E+01 0.249E+01   -.894E-13 -.120E-05 -.900E-06
   0.133E-12 0.153E+03 -.383E+02   0.391E-13 -.147E+03 0.361E+02   -.200E-18 -.548E+01 0.224E+01   -.222E-12 -.514E-06 0.662E-05
   0.245E+02 -.669E+02 -.176E+03   -.231E+02 0.687E+02 0.173E+03   -.150E+01 -.196E+01 0.303E+01   -.418E-05 -.167E-05 0.740E-06
   0.245E+02 0.669E+02 0.176E+03   -.231E+02 -.687E+02 -.173E+03   -.150E+01 0.196E+01 -.303E+01   -.418E-05 0.167E-05 -.740E-06
   -.245E+02 -.669E+02 -.176E+03   0.231E+02 0.687E+02 0.173E+03   0.150E+01 -.196E+01 0.303E+01   0.418E-05 -.167E-05 0.740E-06
   -.245E+02 0.669E+02 0.176E+03   0.231E+02 -.687E+02 -.173E+03   0.150E+01 0.196E+01 -.303E+01   0.418E-05 0.167E-05 -.740E-06
   -.149E+03 0.611E+02 -.328E+02   0.145E+03 -.600E+02 0.342E+02   0.392E+01 -.117E+01 -.143E+01   0.199E-06 -.560E-05 -.251E-05
   0.149E+03 0.611E+02 -.328E+02   -.145E+03 -.600E+02 0.342E+02   -.392E+01 -.117E+01 -.143E+01   -.199E-06 -.560E-05 -.251E-05
   -.149E+03 -.611E+02 0.328E+02   0.145E+03 0.600E+02 -.342E+02   0.392E+01 0.117E+01 0.143E+01   0.199E-06 0.560E-05 0.251E-05
   0.149E+03 -.611E+02 0.328E+02   -.145E+03 0.600E+02 -.342E+02   -.392E+01 0.117E+01 0.143E+01   -.199E-06 0.560E-05 0.251E-05
   -.149E+03 0.328E+02 -.611E+02   0.145E+03 -.342E+02 0.600E+02   0.392E+01 0.143E+01 0.117E+01   0.199E-06 0.251E-05 0.560E-05
   0.149E+03 0.328E+02 -.611E+02   -.145E+03 -.342E+02 0.600E+02   -.392E+01 0.143E+01 0.117E+01   -.199E-06 0.251E-05 0.560E-05
   -.149E+03 -.328E+02 0.611E+02   0.145E+03 0.342E+02 -.600E+02   0.392E+01 -.143E+01 -.117E+01   0.199E-06 -.251E-05 -.560E-05
   0.149E+03 -.328E+02 0.611E+02   -.145E+03 0.342E+02 -.600E+02   -.392E+01 -.143E+01 -.117E+01   -.199E-06 -.251E-05 -.560E-05
   0.734E-12 0.746E+02 0.125E+03   -.959E-13 -.733E+02 -.122E+03   0.141E-17 -.249E+01 -.284E+01   -.132E-12 0.900E-06 0.120E-05
   0.744E-12 0.383E+02 -.153E+03   0.675E-13 -.361E+02 0.147E+03   0.303E-18 -.224E+01 0.548E+01   -.717E-13 -.662E-05 0.514E-06
   0.626E-12 -.383E+02 0.153E+03   0.497E-13 0.361E+02 -.147E+03   0.413E-18 0.224E+01 -.548E+01   -.259E-12 0.662E-05 -.514E-06
   0.714E-12 -.746E+02 -.125E+03   0.142E-13 0.733E+02 0.122E+03   -.153E-17 0.249E+01 0.284E+01   -.319E-12 -.900E-06 -.120E-05
   0.245E+02 -.176E+03 -.669E+02   -.231E+02 0.173E+03 0.687E+02   -.150E+01 0.303E+01 -.196E+01   -.418E-05 0.740E-06 -.167E-05
   0.245E+02 0.176E+03 0.669E+02   -.231E+02 -.173E+03 -.687E+02   -.150E+01 -.303E+01 0.196E+01   -.418E-05 -.740E-06 0.167E-05
   -.245E+02 -.176E+03 -.669E+02   0.231E+02 0.173E+03 0.687E+02   0.150E+01 0.303E+01 -.196E+01   0.418E-05 0.740E-06 -.167E-05
   -.245E+02 0.176E+03 0.669E+02   0.231E+02 -.173E+03 -.687E+02   0.150E+01 -.303E+01 0.196E+01   0.418E-05 -.740E-06 0.167E-05
 -----------------------------------------------------------------------------------------------
   0.150E-10 -.253E-10 0.241E-10   -.391E-12 -.369E-12 0.313E-12   -.222E-15 0.000E+00 -.222E-15   -.338E-11 -.419E-11 0.534E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      5.36750      5.36750      5.36750         0.000000      0.000000      0.000000
      2.68375      5.36750      0.00000         0.000000      0.000000      0.000000
      8.05125      5.36750      0.00000         0.000000      0.000000      0.000000
      0.00000      2.68375      6.37075         0.000000     -0.180148     -2.121559
      0.00000      8.05125      4.36425         0.000000      0.180148      2.121559
      5.36750      9.73175      2.68375         0.000000      2.121559      0.180148
      5.36750      1.00325      8.05125         0.000000     -2.121559     -0.180148
      1.97413      2.11767      1.91379         0.068299     -0.145809     -0.119389
      8.72378      8.86732      2.07156        -0.352634      0.194492     -0.472302
      8.72378      1.86768      8.66344        -0.352634     -0.194492      0.472302
      1.97413      8.61733      8.82121         0.068299      0.145809      0.119389
      7.37872      7.43906      3.49982         0.352634     -0.472302      0.194492
      3.39337      3.45371      3.24983        -0.068299      0.119389      0.145809
      7.37872      3.29594      7.23518         0.352634      0.472302     -0.194492
      3.39337      7.28129      7.48517        -0.068299     -0.119389     -0.145809
      8.76087      8.61733      8.82121        -0.068299      0.145809      0.119389
      2.01122      1.86768      8.66344         0.352634     -0.194492      0.472302
      2.01122      8.86732      2.07156         0.352634      0.194492     -0.472302
      8.76087      2.11767      1.91379        -0.068299     -0.145809     -0.119389
      3.35628      3.29594      7.23518        -0.352634      0.472302     -0.194492
      7.34163      7.28129      7.48517         0.068299     -0.119389     -0.145809
      3.35628      7.43906      3.49982        -0.352634     -0.472302      0.194492
      7.34163      3.45371      3.24983         0.068299      0.119389      0.145809
      2.68375      0.00000      5.36750         0.000000      0.000000      0.000000
      8.05125      0.00000      5.36750         0.000000      0.000000      0.000000
      5.36750      2.68375      0.07450         0.000000      0.071508      0.178734
      5.36750      8.05125     10.66050         0.000000     -0.071508     -0.178734
      0.00000      5.29300      2.68375         0.000000     -0.178734     -0.071508
      0.00000      5.44200      8.05125         0.000000      0.178734      0.071508
      0.00000      3.33831      1.09969         0.000000     -0.003427     -0.073089
      0.00000      7.47233      1.42712         0.000000     -0.166592     -1.213051
      0.00000      3.26267      9.30788         0.000000      0.166592      1.213051
      0.00000      7.39669      9.63531         0.000000      0.003427      0.073089
      1.26340      0.22449      3.30049        -0.016592     -0.164638      0.039455
      1.26340     10.51051      7.43451        -0.016592      0.164638     -0.039455
      9.47160      0.22449      3.30049         0.016592     -0.164638      0.039455
      9.47160     10.51051      7.43451         0.016592      0.164638     -0.039455
      3.30049      1.26340      0.00921        -0.195672     -0.053539     -0.052956
      7.43451      1.26340      0.00921         0.195672     -0.053539     -0.052956
      3.30049      9.47160     10.72579        -0.195672      0.053539      0.052956
      7.43451      9.47160     10.72579         0.195672      0.053539      0.052956
      8.66799      5.35829      4.10410        -0.195672      0.052956      0.053539
      2.06701      5.35829      4.10410         0.195672      0.052956      0.053539
      8.66799      5.37671      6.63090        -0.195672     -0.052956     -0.053539
      2.06701      5.37671      6.63090         0.195672     -0.052956     -0.053539
      5.36750      6.79462      2.10483         0.000000     -1.213051     -0.166592
      5.36750      6.46719      8.70581         0.000000     -0.073089     -0.003427
      5.36750      4.26781      2.02919         0.000000      0.073089      0.003427
      5.36750      3.94038      8.63017         0.000000      1.213051      0.166592
      6.63090      8.66799      5.59199        -0.016592      0.039455     -0.164638
      6.63090      2.06701      5.14301        -0.016592     -0.039455      0.164638
      4.10410      8.66799      5.59199         0.016592      0.039455     -0.164638
      4.10410      2.06701      5.14301         0.016592     -0.039455      0.164638
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -214.57652310 eV

  energy  without entropy=     -214.59084490  energy(sigma->0) =     -214.58010355
 


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


    POTLOK:  cpu time    0.0760: real time    0.0766


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


     LOOP+:  cpu time  248.0435: real time  248.9415
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node    60588. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :       8225. kBytes
   fftplans  :       4360. kBytes
   grid      :       3110. kBytes
   one-center:         77. kBytes
   wavefun   :      14816. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      254.456
                            User time (sec):      253.888
                          System time (sec):        0.568
                         Elapsed time (sec):      255.333
  
                   Maximum memory used (kb):      106708.
                   Average memory used (kb):           0.
  
                          Minor page faults:        36861
                          Major page faults:            0
                 Voluntary context switches:         1319
